Warning: Permanently added '172.25.95.185' (ECDSA) to the list of known hosts. Running: /usr/bin/copr-rpmbuild --verbose --drop-resultdir --build-id 829489 --chroot fedora-rawhide-ppc64le --detached default Version: 0.22 Task: {'build_id': 829489, 'buildroot_pkgs': [], 'chroot': 'fedora-rawhide-ppc64le', 'enable_net': False, 'fetch_sources_only': True, 'git_hash': '764a9cbea366c5c434c09a56016eedf392f4319f', 'git_repo': '@scitech/openmpi4.0/openmx', 'memory_reqs': 2048, 'package_name': 'openmx', 'package_version': '3.8.5-3.fc30', 'project_dirname': 'openmpi4.0', 'project_name': 'openmpi4.0', 'project_owner': '@scitech', 'repos': [{'id': 'copr_base', 'name': 'Copr repository', 'url': 'https://copr-be.cloud.fedoraproject.org/results/@scitech/openmpi4.0/fedora-rawhide-ppc64le/'}], 'source_json': {'clone_url': 'https://copr-dist-git.fedorainfracloud.org/git/@scitech/openmpi4.0/openmx.git', 'committish': '764a9cbea366c5c434c09a56016eedf392f4319f'}, 'source_type': 8, 'submitter': 'orion', 'task_id': '829489-fedora-rawhide-ppc64le', 'timeout': 64800, 'use_bootstrap_container': False, 'with_opts': [], 'without_opts': []} Running: git clone https://copr-dist-git.fedorainfracloud.org/git/@scitech/openmpi4.0/openmx.git /tmp/tmp4y8ymjam/openmx --depth 500 --no-single-branch cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/@scitech/openmpi4.0/openmx.git', '/tmp/tmp4y8ymjam/openmx', '--depth', '500', '--no-single-branch'] cwd: . rc: 0 stdout: stderr: Cloning into '/tmp/tmp4y8ymjam/openmx'... Running: git checkout 764a9cbea366c5c434c09a56016eedf392f4319f cmd: ['git', 'checkout', '764a9cbea366c5c434c09a56016eedf392f4319f'] cwd: /tmp/tmp4y8ymjam/openmx rc: 0 stdout: stderr: Note: checking out '764a9cbea366c5c434c09a56016eedf392f4319f'. You are in 'detached HEAD' state. You can look around, make experimental changes and commit them, and you can discard any commits you make in this state without impacting any branches by performing another checkout. If you want to create a new branch to retain commits you create, you may do so (now or later) by using -b with the checkout command again. Example: git checkout -b HEAD is now at 764a9cb automatic import of openmx 3.8.5-3.fc30 Running: cp -r . /tmp/tmpmj9cmi35 cmd: ['cp', '-r', '.', '/tmp/tmpmj9cmi35'] cwd: /tmp/tmp4y8ymjam/openmx rc: 0 stdout: stderr: Generated rpkg config: [rpkg] preprocess_spec = True # auto-packing is deprecated: auto_pack = True [git] lookaside = https://copr-dist-git.fedorainfracloud.org/repo/pkgs/%(ns2)s/%(ns1)s/%(name)s/%(filename)s/%(hashtype)s/%(hash)s/%(filename)s anongiturl = https://copr-dist-git.fedorainfracloud.org/git/%(module)s Writing config into /tmp/tmp4y8ymjam/.config/rpkg.conf Running: rpkg -C /tmp/tmp4y8ymjam/.config/rpkg.conf sources --outdir /tmp/tmpmj9cmi35 cmd: ['rpkg', '-C', '/tmp/tmp4y8ymjam/.config/rpkg.conf', 'sources', '--outdir', '/tmp/tmpmj9cmi35'] cwd: /tmp/tmp4y8ymjam/openmx rc: 0 stdout: Downloading openmx3.8.tar.gz from lookaside cache at copr-dist-git.fedorainfracloud.org Downloading patch3.8.5.tar.gz from lookaside cache at copr-dist-git.fedorainfracloud.org stderr: /usr/bin/tail: /var/lib/copr-rpmbuild/main.log: file truncated Running: unbuffer /usr/bin/mock --buildsrpm --spec /tmp/tmpmj9cmi35/openmx.spec --sources /tmp/tmpmj9cmi35 --configdir /var/lib/copr-rpmbuild/results/configs --resultdir /var/lib/copr-rpmbuild/results --define %_disable_source_fetch 0 --uniqueext 1543198223.580460 -r child WARNING: Could not find required logging config file: /var/lib/copr-rpmbuild/results/configs/logging.ini. Using default... INFO: mock.py version 1.4.13 starting (python version = 3.6.5)... Start: init plugins INFO: tmpfs initialized INFO: selinux disabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish: init plugins Start: run INFO: Start(/tmp/tmpmj9cmi35/openmx.spec) Config(829489-fedora-rawhide-ppc64le) Start: clean chroot Finish: clean chroot Start: chroot init INFO: mounting tmpfs at /var/lib/mock/829489-fedora-rawhide-ppc64le-1543198223.580460/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled HW Info plugin Mock Version: 1.4.13 INFO: Mock Version: 1.4.13 Start: dnf install Last metadata expiration check: 0:00:00 ago on Mon 26 Nov 2018 02:10:25 AM UTC. Dependencies resolved. ================================================================================ Group Packages ================================================================================ Marking packages as installed by the group: @Buildsystem building group diffutils gawk util-linux bzip2 sed coreutils tar rpm-build grep xz unzip make shadow-utils which gzip cpio info findutils redhat-rpm-config patch fedora-release bash ================================================================================ Package Arch Version Repository Size ================================================================================ Installing group packages: bash ppc64le 4.4.23-5.fc30 fedora 1.5 M bzip2 ppc64le 1.0.6-28.fc29 fedora 52 k coreutils ppc64le 8.30-8.fc30 fedora 1.1 M cpio ppc64le 2.12-9.fc29 fedora 255 k diffutils ppc64le 3.6-5.fc29 fedora 358 k fedora-release noarch 30-0.14 fedora 9.1 k findutils ppc64le 1:4.6.0-21.fc30 fedora 519 k gawk ppc64le 4.2.1-3.fc29 fedora 1.1 M grep ppc64le 3.1-8.fc29 fedora 258 k gzip ppc64le 1.9-7.fc29 fedora 156 k info ppc64le 6.5-11.fc30 fedora 194 k make ppc64le 1:4.2.1-10.fc29 fedora 494 k patch ppc64le 2.7.6-7.fc30 fedora 132 k redhat-rpm-config noarch 125-1.fc30 fedora 59 k rpm-build ppc64le 4.14.2.1-3.fc30 fedora 116 k sed ppc64le 4.5-2.fc29 fedora 293 k shadow-utils ppc64le 2:4.6-5.fc30 fedora 1.2 M tar ppc64le 2:1.30-6.fc29 fedora 825 k unzip ppc64le 6.0-42.fc30 fedora 176 k util-linux ppc64le 2.33-0.1.fc30 fedora 2.4 M which ppc64le 2.21-11.fc29 fedora 43 k xz ppc64le 5.2.4-4.fc30 fedora 149 k Installing dependencies: audit-libs ppc64le 3.0-0.4.20180831git0047a6c.fc30 fedora 120 k basesystem noarch 11-6.fc29 fedora 6.9 k binutils ppc64le 2.31.1-16.fc30 fedora 5.9 M brotli ppc64le 1.0.5-1.fc29 fedora 327 k bzip2-libs ppc64le 1.0.6-28.fc29 fedora 44 k ca-certificates noarch 2018.2.26-2.fc30 fedora 385 k chkconfig ppc64le 1.11-2.fc30 fedora 175 k coreutils-common ppc64le 8.30-8.fc30 fedora 1.9 M cracklib ppc64le 2.9.6-17.fc30 fedora 78 k crypto-policies noarch 20181122-1.git70769d9.fc30 fedora 46 k curl ppc64le 7.62.0-1.fc30 fedora 317 k cyrus-sasl-lib ppc64le 2.1.27-0.4rc7.fc30 fedora 104 k dwz ppc64le 0.12-9.fc29 fedora 111 k efi-srpm-macros noarch 4-1.fc30 fedora 22 k elfutils ppc64le 0.175-1.fc30 fedora 305 k elfutils-default-yama-scope noarch 0.175-1.fc30 fedora 16 k elfutils-libelf ppc64le 0.175-1.fc30 fedora 184 k elfutils-libs ppc64le 0.175-1.fc30 fedora 293 k expat ppc64le 2.2.6-1.fc30 fedora 102 k fedora-gpg-keys noarch 30-0.2 fedora 99 k fedora-release-common noarch 30-0.14 fedora 17 k fedora-repos noarch 30-0.2 fedora 8.9 k fedora-repos-rawhide noarch 30-0.2 fedora 8.1 k file ppc64le 5.34-6.fc30 fedora 50 k file-libs ppc64le 5.34-6.fc30 fedora 533 k filesystem ppc64le 3.9-2.fc29 fedora 1.1 M fpc-srpm-macros noarch 1.1-5.fc29 fedora 7.5 k gc ppc64le 7.6.4-4.fc29 fedora 107 k gdb-headless ppc64le 8.2.50.20181114-9.fc30 fedora 3.3 M gdbm-libs ppc64le 1:1.18-1.fc30 fedora 53 k ghc-srpm-macros noarch 1.4.2-8.fc29 fedora 7.4 k glib2 ppc64le 2.58.1-2.fc30 fedora 2.6 M glibc ppc64le 2.28.9000-19.fc30 fedora 3.9 M glibc-all-langpacks ppc64le 2.28.9000-19.fc30 fedora 25 M glibc-common ppc64le 2.28.9000-19.fc30 fedora 823 k gmp ppc64le 1:6.1.2-8.fc29 fedora 276 k gnat-srpm-macros noarch 4-4.fc30 fedora 7.9 k go-srpm-macros noarch 2-18.fc29 fedora 11 k guile ppc64le 5:2.0.14-12.fc29 fedora 3.5 M keyutils-libs ppc64le 1.6-1.fc30 fedora 30 k krb5-libs ppc64le 1.17-1.beta1.1.fc30 fedora 777 k libacl ppc64le 2.2.53-2.fc29 fedora 27 k libarchive ppc64le 3.3.3-1.fc30 fedora 397 k libatomic_ops ppc64le 7.6.6-1.fc29 fedora 34 k libattr ppc64le 2.4.48-4.fc30 fedora 17 k libbabeltrace ppc64le 1.5.6-1.fc29 fedora 217 k libblkid ppc64le 2.33-0.1.fc30 fedora 168 k libcap ppc64le 2.25-12.fc29 fedora 52 k libcap-ng ppc64le 0.7.9-5.fc30 fedora 28 k libcom_err ppc64le 1.44.4-1.fc30 fedora 27 k libcurl ppc64le 7.62.0-1.fc30 fedora 269 k libdb ppc64le 5.3.28-34.fc30 fedora 771 k libdb-utils ppc64le 5.3.28-34.fc30 fedora 138 k libfdisk ppc64le 2.33-0.1.fc30 fedora 214 k libffi ppc64le 3.1-18.fc29 fedora 33 k libgcc ppc64le 8.2.1-5.fc30 fedora 84 k libgcrypt ppc64le 1.8.4-1.fc30 fedora 410 k libgpg-error ppc64le 1.31-2.fc29 fedora 243 k libidn2 ppc64le 2.0.5-2.fc29 fedora 89 k libmetalink ppc64le 0.1.3-7.fc29 fedora 33 k libmount ppc64le 2.33-0.1.fc30 fedora 193 k libnghttp2 ppc64le 1.35.0-1.fc30 fedora 77 k libnsl2 ppc64le 1.2.0-3.20180605git4a062cf.fc30 fedora 59 k libpkgconf ppc64le 1.5.3-2.fc29 fedora 39 k libpsl ppc64le 0.20.2-5.fc29 fedora 60 k libpwquality ppc64le 1.4.0-11.fc30 fedora 98 k libselinux ppc64le 2.8-5.fc30 fedora 92 k libsemanage ppc64le 2.8-6.fc30 fedora 119 k libsepol ppc64le 2.8-3.fc30 fedora 309 k libsigsegv ppc64le 2.11-6.fc29 fedora 26 k libsmartcols ppc64le 2.33-0.1.fc30 fedora 121 k libssh ppc64le 0.8.5-1.fc30 fedora 231 k libstdc++ ppc64le 8.2.1-5.fc30 fedora 500 k libtasn1 ppc64le 4.13-6.fc30 fedora 74 k libtirpc ppc64le 1.1.4-2.rc2.fc30 fedora 111 k libtool-ltdl ppc64le 2.4.6-27.fc30 fedora 38 k libunistring ppc64le 0.9.10-4.fc29 fedora 417 k libutempter ppc64le 1.1.6-15.fc29 fedora 26 k libuuid ppc64le 2.33-0.1.fc30 fedora 28 k libverto ppc64le 0.3.0-6.fc29 fedora 23 k libxcrypt ppc64le 4.4.0-1.fc30 fedora 125 k libxml2 ppc64le 2.9.8-4.fc29 fedora 707 k libzstd ppc64le 1.3.6-1.fc30 fedora 251 k lua-libs ppc64le 5.3.5-2.fc29 fedora 122 k lz4-libs ppc64le 1.8.2-2.fc29 fedora 68 k mpfr ppc64le 3.1.6-3.fc30 fedora 224 k ncurses ppc64le 6.1-8.20180923.fc30 fedora 366 k ncurses-base noarch 6.1-8.20180923.fc30 fedora 58 k ncurses-libs ppc64le 6.1-8.20180923.fc30 fedora 316 k nim-srpm-macros noarch 1-3.fc29 fedora 8.0 k ocaml-srpm-macros noarch 5-4.fc29 fedora 7.8 k openblas-srpm-macros noarch 2-4.fc29 fedora 7.2 k openldap ppc64le 2.4.46-10.fc30 fedora 307 k openssl-libs ppc64le 1:1.1.1-7.fc30 fedora 1.4 M p11-kit ppc64le 0.23.14-1.fc30 fedora 238 k p11-kit-trust ppc64le 0.23.14-1.fc30 fedora 135 k pam ppc64le 1.3.1-9.fc30 fedora 682 k pcre ppc64le 8.42-5.fc30 fedora 183 k pcre2 ppc64le 10.32-4.fc30 fedora 226 k perl-srpm-macros noarch 1-28.fc29 fedora 8.1 k pkgconf ppc64le 1.5.3-2.fc29 fedora 39 k pkgconf-m4 noarch 1.5.3-2.fc29 fedora 17 k pkgconf-pkg-config ppc64le 1.5.3-2.fc29 fedora 15 k popt ppc64le 1.16-16.fc30 fedora 59 k publicsuffix-list-dafsa noarch 20180723-1.fc29 fedora 54 k python-pip-wheel noarch 18.1-1.fc30 fedora 1.2 M python-setuptools-wheel noarch 40.4.3-1.fc30 fedora 274 k python-srpm-macros noarch 3-39.fc30 fedora 12 k python3-libs ppc64le 3.7.1-2.fc30 fedora 7.4 M qt5-srpm-macros noarch 5.11.2-1.fc30 fedora 9.2 k readline ppc64le 7.0-12.fc29 fedora 200 k rpm ppc64le 4.14.2.1-3.fc30 fedora 487 k rpm-build-libs ppc64le 4.14.2.1-3.fc30 fedora 102 k rpm-libs ppc64le 4.14.2.1-3.fc30 fedora 306 k rust-srpm-macros noarch 6-1.fc30 fedora 8.4 k setup noarch 2.12.3-1.fc30 fedora 148 k sqlite-libs ppc64le 3.25.2-1.fc30 fedora 581 k systemd-libs ppc64le 239-9.git9f3aed1.fc30 fedora 481 k tzdata noarch 2018g-1.fc30 fedora 425 k xz-libs ppc64le 5.2.4-4.fc30 fedora 102 k zip ppc64le 3.0-23.fc29 fedora 265 k zlib ppc64le 1.2.11-14.fc30 fedora 94 k zstd ppc64le 1.3.6-1.fc30 fedora 306 k Transaction Summary ================================================================================ Install 145 Packages Total download size: 88 M Installed size: 493 M Downloading Packages: -------------------------------------------------------------------------------- Total 42 MB/s | 88 MB 00:02 warning: /var/lib/mock/829489-fedora-rawhide-ppc64le-1543198223.580460/root/var/cache/dnf/fedora-1c578a7639193129/packages/gawk-4.2.1-3.fc29.ppc64le.rpm: Header V3 RSA/SHA256 Signature, key ID cfc659b9: NOKEY Importing GPG key 0xCFC659B9: Userid : "Fedora (30) " Fingerprint: F1D8 EC98 F241 AAF2 0DF6 9420 EF3C 111F CFC6 59B9 From : /usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-30-primary Key imported successfully Importing GPG key 0x429476B4: Userid : "Fedora 29 (29) " Fingerprint: 5A03 B4DD 8254 ECA0 2FDA 1637 A20A A56B 4294 76B4 From : /usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-29-primary Key imported successfully Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction warning: /etc/hosts created as /etc/hosts.rpmnew Installed: bash.ppc64le 4.4.23-5.fc30 bzip2.ppc64le 1.0.6-28.fc29 coreutils.ppc64le 8.30-8.fc30 cpio.ppc64le 2.12-9.fc29 diffutils.ppc64le 3.6-5.fc29 fedora-release.noarch 30-0.14 findutils.ppc64le 1:4.6.0-21.fc30 gawk.ppc64le 4.2.1-3.fc29 grep.ppc64le 3.1-8.fc29 gzip.ppc64le 1.9-7.fc29 info.ppc64le 6.5-11.fc30 make.ppc64le 1:4.2.1-10.fc29 patch.ppc64le 2.7.6-7.fc30 redhat-rpm-config.noarch 125-1.fc30 rpm-build.ppc64le 4.14.2.1-3.fc30 sed.ppc64le 4.5-2.fc29 shadow-utils.ppc64le 2:4.6-5.fc30 tar.ppc64le 2:1.30-6.fc29 unzip.ppc64le 6.0-42.fc30 util-linux.ppc64le 2.33-0.1.fc30 which.ppc64le 2.21-11.fc29 xz.ppc64le 5.2.4-4.fc30 audit-libs.ppc64le 3.0-0.4.20180831git0047a6c.fc30 basesystem.noarch 11-6.fc29 binutils.ppc64le 2.31.1-16.fc30 brotli.ppc64le 1.0.5-1.fc29 bzip2-libs.ppc64le 1.0.6-28.fc29 ca-certificates.noarch 2018.2.26-2.fc30 chkconfig.ppc64le 1.11-2.fc30 coreutils-common.ppc64le 8.30-8.fc30 cracklib.ppc64le 2.9.6-17.fc30 crypto-policies.noarch 20181122-1.git70769d9.fc30 curl.ppc64le 7.62.0-1.fc30 cyrus-sasl-lib.ppc64le 2.1.27-0.4rc7.fc30 dwz.ppc64le 0.12-9.fc29 efi-srpm-macros.noarch 4-1.fc30 elfutils.ppc64le 0.175-1.fc30 elfutils-default-yama-scope.noarch 0.175-1.fc30 elfutils-libelf.ppc64le 0.175-1.fc30 elfutils-libs.ppc64le 0.175-1.fc30 expat.ppc64le 2.2.6-1.fc30 fedora-gpg-keys.noarch 30-0.2 fedora-release-common.noarch 30-0.14 fedora-repos.noarch 30-0.2 fedora-repos-rawhide.noarch 30-0.2 file.ppc64le 5.34-6.fc30 file-libs.ppc64le 5.34-6.fc30 filesystem.ppc64le 3.9-2.fc29 fpc-srpm-macros.noarch 1.1-5.fc29 gc.ppc64le 7.6.4-4.fc29 gdb-headless.ppc64le 8.2.50.20181114-9.fc30 gdbm-libs.ppc64le 1:1.18-1.fc30 ghc-srpm-macros.noarch 1.4.2-8.fc29 glib2.ppc64le 2.58.1-2.fc30 glibc.ppc64le 2.28.9000-19.fc30 glibc-all-langpacks.ppc64le 2.28.9000-19.fc30 glibc-common.ppc64le 2.28.9000-19.fc30 gmp.ppc64le 1:6.1.2-8.fc29 gnat-srpm-macros.noarch 4-4.fc30 go-srpm-macros.noarch 2-18.fc29 guile.ppc64le 5:2.0.14-12.fc29 keyutils-libs.ppc64le 1.6-1.fc30 krb5-libs.ppc64le 1.17-1.beta1.1.fc30 libacl.ppc64le 2.2.53-2.fc29 libarchive.ppc64le 3.3.3-1.fc30 libatomic_ops.ppc64le 7.6.6-1.fc29 libattr.ppc64le 2.4.48-4.fc30 libbabeltrace.ppc64le 1.5.6-1.fc29 libblkid.ppc64le 2.33-0.1.fc30 libcap.ppc64le 2.25-12.fc29 libcap-ng.ppc64le 0.7.9-5.fc30 libcom_err.ppc64le 1.44.4-1.fc30 libcurl.ppc64le 7.62.0-1.fc30 libdb.ppc64le 5.3.28-34.fc30 libdb-utils.ppc64le 5.3.28-34.fc30 libfdisk.ppc64le 2.33-0.1.fc30 libffi.ppc64le 3.1-18.fc29 libgcc.ppc64le 8.2.1-5.fc30 libgcrypt.ppc64le 1.8.4-1.fc30 libgpg-error.ppc64le 1.31-2.fc29 libidn2.ppc64le 2.0.5-2.fc29 libmetalink.ppc64le 0.1.3-7.fc29 libmount.ppc64le 2.33-0.1.fc30 libnghttp2.ppc64le 1.35.0-1.fc30 libnsl2.ppc64le 1.2.0-3.20180605git4a062cf.fc30 libpkgconf.ppc64le 1.5.3-2.fc29 libpsl.ppc64le 0.20.2-5.fc29 libpwquality.ppc64le 1.4.0-11.fc30 libselinux.ppc64le 2.8-5.fc30 libsemanage.ppc64le 2.8-6.fc30 libsepol.ppc64le 2.8-3.fc30 libsigsegv.ppc64le 2.11-6.fc29 libsmartcols.ppc64le 2.33-0.1.fc30 libssh.ppc64le 0.8.5-1.fc30 libstdc++.ppc64le 8.2.1-5.fc30 libtasn1.ppc64le 4.13-6.fc30 libtirpc.ppc64le 1.1.4-2.rc2.fc30 libtool-ltdl.ppc64le 2.4.6-27.fc30 libunistring.ppc64le 0.9.10-4.fc29 libutempter.ppc64le 1.1.6-15.fc29 libuuid.ppc64le 2.33-0.1.fc30 libverto.ppc64le 0.3.0-6.fc29 libxcrypt.ppc64le 4.4.0-1.fc30 libxml2.ppc64le 2.9.8-4.fc29 libzstd.ppc64le 1.3.6-1.fc30 lua-libs.ppc64le 5.3.5-2.fc29 lz4-libs.ppc64le 1.8.2-2.fc29 mpfr.ppc64le 3.1.6-3.fc30 ncurses.ppc64le 6.1-8.20180923.fc30 ncurses-base.noarch 6.1-8.20180923.fc30 ncurses-libs.ppc64le 6.1-8.20180923.fc30 nim-srpm-macros.noarch 1-3.fc29 ocaml-srpm-macros.noarch 5-4.fc29 openblas-srpm-macros.noarch 2-4.fc29 openldap.ppc64le 2.4.46-10.fc30 openssl-libs.ppc64le 1:1.1.1-7.fc30 p11-kit.ppc64le 0.23.14-1.fc30 p11-kit-trust.ppc64le 0.23.14-1.fc30 pam.ppc64le 1.3.1-9.fc30 pcre.ppc64le 8.42-5.fc30 pcre2.ppc64le 10.32-4.fc30 perl-srpm-macros.noarch 1-28.fc29 pkgconf.ppc64le 1.5.3-2.fc29 pkgconf-m4.noarch 1.5.3-2.fc29 pkgconf-pkg-config.ppc64le 1.5.3-2.fc29 popt.ppc64le 1.16-16.fc30 publicsuffix-list-dafsa.noarch 20180723-1.fc29 python-pip-wheel.noarch 18.1-1.fc30 python-setuptools-wheel.noarch 40.4.3-1.fc30 python-srpm-macros.noarch 3-39.fc30 python3-libs.ppc64le 3.7.1-2.fc30 qt5-srpm-macros.noarch 5.11.2-1.fc30 readline.ppc64le 7.0-12.fc29 rpm.ppc64le 4.14.2.1-3.fc30 rpm-build-libs.ppc64le 4.14.2.1-3.fc30 rpm-libs.ppc64le 4.14.2.1-3.fc30 rust-srpm-macros.noarch 6-1.fc30 setup.noarch 2.12.3-1.fc30 sqlite-libs.ppc64le 3.25.2-1.fc30 systemd-libs.ppc64le 239-9.git9f3aed1.fc30 tzdata.noarch 2018g-1.fc30 xz-libs.ppc64le 5.2.4-4.fc30 zip.ppc64le 3.0-23.fc29 zlib.ppc64le 1.2.11-14.fc30 zstd.ppc64le 1.3.6-1.fc30 Complete! Finish: dnf install Start: creating root cache Finish: creating root cache Finish: chroot init INFO: Installed packages: Start: buildsrpm Start: rpmbuild -bs Building target platforms: ppc64le Building for target ppc64le Wrote: /builddir/build/SRPMS/openmx-3.8.5-3.fc30.src.rpm Finish: rpmbuild -bs INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/829489-fedora-rawhide-ppc64le-1543198223.580460/root/var/log/dnf.rpm.log /var/lib/mock/829489-fedora-rawhide-ppc64le-1543198223.580460/root/var/log/dnf.librepo.log /var/lib/mock/829489-fedora-rawhide-ppc64le-1543198223.580460/root/var/log/dnf.log Finish: buildsrpm INFO: Done(/tmp/tmpmj9cmi35/openmx.spec) Config(child) 1 minutes 19 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot Finish: run Running: unbuffer /usr/bin/mock --rebuild /var/lib/copr-rpmbuild/results/openmx-3.8.5-3.fc30.src.rpm --configdir /var/lib/copr-rpmbuild/results/configs --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1543198303.391841 -r child WARNING: Could not find required logging config file: /var/lib/copr-rpmbuild/results/configs/logging.ini. Using default... INFO: mock.py version 1.4.13 starting (python version = 3.6.5)... Start: init plugins INFO: tmpfs initialized INFO: selinux disabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish: init plugins Start: run INFO: Start(/var/lib/copr-rpmbuild/results/openmx-3.8.5-3.fc30.src.rpm) Config(829489-fedora-rawhide-ppc64le) Start: clean chroot Finish: clean chroot Start: chroot init INFO: mounting tmpfs at /var/lib/mock/829489-fedora-rawhide-ppc64le-1543198303.391841/root. INFO: calling preinit hooks INFO: enabled root cache Start: unpacking root cache Finish: unpacking root cache INFO: enabled HW Info plugin Mock Version: 1.4.13 INFO: Mock Version: 1.4.13 Start: dnf update Last metadata expiration check: 0:00:00 ago on Mon 26 Nov 2018 02:11:49 AM UTC. Dependencies resolved. Nothing to do. Complete! Finish: dnf update Finish: chroot init Start: build phase for openmx-3.8.5-3.fc30.src.rpm Start: build setup for openmx-3.8.5-3.fc30.src.rpm Building target platforms: ppc64le Building for target ppc64le Wrote: /builddir/build/SRPMS/openmx-3.8.5-3.fc30.src.rpm Last metadata expiration check: 0:00:00 ago on Mon 26 Nov 2018 02:12:24 AM UTC. Dependencies resolved. ================================================================================ Package Arch Version Repository Size ================================================================================ Installing: fftw-devel ppc64le 3.3.8-2.fc29 fedora 130 k gcc-gfortran ppc64le 8.2.1-5.fc30 fedora 12 M mpich-devel ppc64le 3.2.1-8.fc29 fedora 629 k openblas-devel ppc64le 0.3.3-2.fc30 fedora 87 k openmpi-devel ppc64le 4.0.0-1.fc30 copr_base 1.1 M time ppc64le 1.9-5.fc29 fedora 47 k Installing dependencies: Lmod ppc64le 7.8.9-1.fc30 fedora 218 k acl ppc64le 2.2.53-2.fc29 fedora 74 k annobin ppc64le 8.61-1.fc30 fedora 196 k cpp ppc64le 8.2.1-5.fc30 fedora 10 M cryptsetup-libs ppc64le 2.0.5-1.fc30 fedora 329 k dbus ppc64le 1:1.12.10-9.fc30 fedora 11 k dbus-broker ppc64le 16-4.fc30 fedora 155 k dbus-common noarch 1:1.12.10-9.fc30 fedora 17 k device-mapper ppc64le 1.02.152-1.fc30 fedora 153 k device-mapper-libs ppc64le 1.02.152-1.fc30 fedora 188 k dracut ppc64le 049-11.git20181024.fc30 fedora 321 k fftw ppc64le 3.3.8-2.fc29 fedora 47 k fftw-libs ppc64le 3.3.8-2.fc29 fedora 8.3 k fftw-libs-double ppc64le 3.3.8-2.fc29 fedora 646 k fftw-libs-long ppc64le 3.3.8-2.fc29 fedora 883 k fftw-libs-single ppc64le 3.3.8-2.fc29 fedora 647 k fipscheck ppc64le 1.5.0-5.fc29 fedora 26 k fipscheck-lib ppc64le 1.5.0-5.fc29 fedora 13 k gcc ppc64le 8.2.1-5.fc30 fedora 21 M glibc-devel ppc64le 2.28.9000-19.fc30 fedora 1.0 M glibc-headers ppc64le 2.28.9000-19.fc30 fedora 464 k gnutls ppc64le 3.6.4-5.fc30 fedora 845 k groff-base ppc64le 1.22.3-17.fc29 fedora 1.0 M hwloc-libs ppc64le 1.11.9-2.fc29 fedora 1.6 M iptables-libs ppc64le 1.8.0-3.fc29 fedora 60 k isl ppc64le 0.16.1-7.fc29 fedora 1.2 M json-c ppc64le 0.13.1-3.fc29 fedora 40 k kernel-headers ppc64le 4.20.0-0.rc3.git1.1.fc30 fedora 1.2 M kmod ppc64le 25-4.fc30 fedora 121 k kmod-libs ppc64le 25-4.fc30 fedora 65 k libargon2 ppc64le 20161029-6.fc29 fedora 31 k libasan ppc64le 8.2.1-5.fc30 fedora 430 k libatomic ppc64le 8.2.1-5.fc30 fedora 40 k libedit ppc64le 3.1-24.20170329cvs.fc29 fedora 104 k libevent ppc64le 2.1.8-4.fc30 fedora 243 k libfabric ppc64le 1.6.2-1.fc30 fedora 418 k libgfortran ppc64le 8.2.1-5.fc30 fedora 418 k libgomp ppc64le 8.2.1-5.fc30 fedora 210 k libibumad ppc64le 20.1-1.fc30 fedora 25 k libibverbs ppc64le 20.1-1.fc30 fedora 249 k libkcapi ppc64le 1.1.3-1.fc30 fedora 45 k libkcapi-hmaccalc ppc64le 1.1.3-1.fc30 fedora 28 k libmpc ppc64le 1.1.0-2.fc29 fedora 62 k libnl3 ppc64le 3.4.0-6.fc29 fedora 316 k libpcap ppc64le 14:1.9.0-2.fc29 fedora 158 k libquadmath ppc64le 8.2.1-5.fc30 fedora 190 k libquadmath-devel ppc64le 8.2.1-5.fc30 fedora 42 k librdmacm ppc64le 20.1-1.fc30 fedora 67 k libseccomp ppc64le 2.3.3-4.fc30 fedora 64 k libubsan ppc64le 8.2.1-5.fc30 fedora 169 k libxcrypt-devel ppc64le 4.4.0-1.fc30 fedora 31 k lua ppc64le 5.3.5-2.fc29 fedora 195 k lua-filesystem ppc64le 1.6.3-9.fc29 fedora 33 k lua-json noarch 1.3.2-10.fc29 fedora 26 k lua-lpeg ppc64le 1.0.1-6.fc29 fedora 67 k lua-posix ppc64le 33.3.1-11.fc29 fedora 174 k lua-term ppc64le 0.07-7.fc29 fedora 15 k mpich ppc64le 3.2.1-8.fc29 fedora 1.2 M munge ppc64le 0.5.13-2.fc29 fedora 110 k munge-libs ppc64le 0.5.13-2.fc29 fedora 40 k nettle ppc64le 3.4-7.fc30 fedora 314 k numactl-libs ppc64le 2.0.12-1.fc29 fedora 29 k openblas ppc64le 0.3.3-2.fc30 fedora 27 k openblas-openmp ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-openmp64 ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-openmp64_ ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-serial ppc64le 0.3.3-2.fc30 fedora 2.6 M openblas-serial64 ppc64le 0.3.3-2.fc30 fedora 2.6 M openblas-serial64_ ppc64le 0.3.3-2.fc30 fedora 2.6 M openblas-threads ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-threads64 ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-threads64_ ppc64le 0.3.3-2.fc30 fedora 2.7 M openmpi ppc64le 4.0.0-1.fc30 copr_base 2.6 M opensm-libs ppc64le 3.3.21-1.fc30 fedora 68 k openssh ppc64le 7.9p1-2.fc30 fedora 419 k openssh-clients ppc64le 7.9p1-2.fc30 fedora 556 k perl-Carp noarch 1.50-417.fc29 fedora 29 k perl-Encode ppc64le 4:2.98-6.fc29 fedora 1.5 M perl-Errno ppc64le 1.29-425.fc30 fedora 24 k perl-Exporter noarch 5.73-418.fc29 fedora 31 k perl-File-Path noarch 2.16-1.fc30 fedora 36 k perl-File-Temp noarch 1:0.230.800-2.fc29 fedora 60 k perl-Getopt-Long noarch 1:2.50-417.fc29 fedora 61 k perl-HTTP-Tiny noarch 0.076-1.fc29 fedora 55 k perl-IO ppc64le 1.39-425.fc30 fedora 90 k perl-MIME-Base64 ppc64le 3.15-417.fc29 fedora 30 k perl-PathTools ppc64le 3.75-1.fc30 fedora 86 k perl-Pod-Escapes noarch 1:1.07-417.fc29 fedora 19 k perl-Pod-Perldoc noarch 3.28.01-418.fc29 fedora 83 k perl-Pod-Simple noarch 1:3.35-417.fc29 fedora 211 k perl-Pod-Usage noarch 4:1.69-417.fc29 fedora 32 k perl-Scalar-List-Utils ppc64le 3:1.50-417.fc29 fedora 67 k perl-Socket ppc64le 4:2.027-417.fc29 fedora 54 k perl-Storable ppc64le 1:3.11-5.fc30 fedora 95 k perl-Term-ANSIColor noarch 4.06-418.fc29 fedora 44 k perl-Term-Cap noarch 1.17-417.fc29 fedora 22 k perl-Text-ParseWords noarch 3.30-417.fc29 fedora 16 k perl-Text-Tabs+Wrap noarch 2013.0523-417.fc29 fedora 23 k perl-Time-Local noarch 2:1.280-3.fc29 fedora 31 k perl-Unicode-Normalize ppc64le 1.26-417.fc29 fedora 79 k perl-constant noarch 1.33-418.fc29 fedora 23 k perl-interpreter ppc64le 4:5.28.0-425.fc30 fedora 6.4 M perl-libs ppc64le 4:5.28.0-425.fc30 fedora 1.6 M perl-macros ppc64le 4:5.28.0-425.fc30 fedora 20 k perl-parent noarch 1:0.237-2.fc29 fedora 14 k perl-podlators noarch 1:4.11-3.fc29 fedora 115 k perl-threads ppc64le 1:2.22-417.fc29 fedora 58 k perl-threads-shared ppc64le 1.58-417.fc29 fedora 44 k pmix ppc64le 3.0.2-1.fc30 copr_base 619 k procps-ng ppc64le 3.3.15-4.fc29 fedora 337 k qrencode-libs ppc64le 3.4.4-6.fc29 fedora 58 k rdma-core ppc64le 20.1-1.fc30 fedora 56 k rpm-mpi-hooks noarch 5-4.fc30 copr_base 11 k systemd ppc64le 239-9.git9f3aed1.fc30 fedora 3.6 M systemd-pam ppc64le 239-9.git9f3aed1.fc30 fedora 174 k systemd-rpm-macros noarch 239-9.git9f3aed1.fc30 fedora 20 k systemd-udev ppc64le 239-9.git9f3aed1.fc30 fedora 1.2 M tcl ppc64le 1:8.6.8-2.fc29 fedora 1.2 M torque-libs ppc64le 4.2.10-19.fc30 fedora 138 k ucx ppc64le 1.4.0-1.fc30 fedora 394 k Transaction Summary ================================================================================ Install 126 Packages Total download size: 108 M Installed size: 404 M Downloading Packages: -------------------------------------------------------------------------------- Total 67 MB/s | 108 MB 00:01 Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Installed: fftw-devel.ppc64le 3.3.8-2.fc29 gcc-gfortran.ppc64le 8.2.1-5.fc30 mpich-devel.ppc64le 3.2.1-8.fc29 openblas-devel.ppc64le 0.3.3-2.fc30 openmpi-devel.ppc64le 4.0.0-1.fc30 time.ppc64le 1.9-5.fc29 Lmod.ppc64le 7.8.9-1.fc30 acl.ppc64le 2.2.53-2.fc29 annobin.ppc64le 8.61-1.fc30 cpp.ppc64le 8.2.1-5.fc30 cryptsetup-libs.ppc64le 2.0.5-1.fc30 dbus.ppc64le 1:1.12.10-9.fc30 dbus-broker.ppc64le 16-4.fc30 dbus-common.noarch 1:1.12.10-9.fc30 device-mapper.ppc64le 1.02.152-1.fc30 device-mapper-libs.ppc64le 1.02.152-1.fc30 dracut.ppc64le 049-11.git20181024.fc30 fftw.ppc64le 3.3.8-2.fc29 fftw-libs.ppc64le 3.3.8-2.fc29 fftw-libs-double.ppc64le 3.3.8-2.fc29 fftw-libs-long.ppc64le 3.3.8-2.fc29 fftw-libs-single.ppc64le 3.3.8-2.fc29 fipscheck.ppc64le 1.5.0-5.fc29 fipscheck-lib.ppc64le 1.5.0-5.fc29 gcc.ppc64le 8.2.1-5.fc30 glibc-devel.ppc64le 2.28.9000-19.fc30 glibc-headers.ppc64le 2.28.9000-19.fc30 gnutls.ppc64le 3.6.4-5.fc30 groff-base.ppc64le 1.22.3-17.fc29 hwloc-libs.ppc64le 1.11.9-2.fc29 iptables-libs.ppc64le 1.8.0-3.fc29 isl.ppc64le 0.16.1-7.fc29 json-c.ppc64le 0.13.1-3.fc29 kernel-headers.ppc64le 4.20.0-0.rc3.git1.1.fc30 kmod.ppc64le 25-4.fc30 kmod-libs.ppc64le 25-4.fc30 libargon2.ppc64le 20161029-6.fc29 libasan.ppc64le 8.2.1-5.fc30 libatomic.ppc64le 8.2.1-5.fc30 libedit.ppc64le 3.1-24.20170329cvs.fc29 libevent.ppc64le 2.1.8-4.fc30 libfabric.ppc64le 1.6.2-1.fc30 libgfortran.ppc64le 8.2.1-5.fc30 libgomp.ppc64le 8.2.1-5.fc30 libibumad.ppc64le 20.1-1.fc30 libibverbs.ppc64le 20.1-1.fc30 libkcapi.ppc64le 1.1.3-1.fc30 libkcapi-hmaccalc.ppc64le 1.1.3-1.fc30 libmpc.ppc64le 1.1.0-2.fc29 libnl3.ppc64le 3.4.0-6.fc29 libpcap.ppc64le 14:1.9.0-2.fc29 libquadmath.ppc64le 8.2.1-5.fc30 libquadmath-devel.ppc64le 8.2.1-5.fc30 librdmacm.ppc64le 20.1-1.fc30 libseccomp.ppc64le 2.3.3-4.fc30 libubsan.ppc64le 8.2.1-5.fc30 libxcrypt-devel.ppc64le 4.4.0-1.fc30 lua.ppc64le 5.3.5-2.fc29 lua-filesystem.ppc64le 1.6.3-9.fc29 lua-json.noarch 1.3.2-10.fc29 lua-lpeg.ppc64le 1.0.1-6.fc29 lua-posix.ppc64le 33.3.1-11.fc29 lua-term.ppc64le 0.07-7.fc29 mpich.ppc64le 3.2.1-8.fc29 munge.ppc64le 0.5.13-2.fc29 munge-libs.ppc64le 0.5.13-2.fc29 nettle.ppc64le 3.4-7.fc30 numactl-libs.ppc64le 2.0.12-1.fc29 openblas.ppc64le 0.3.3-2.fc30 openblas-openmp.ppc64le 0.3.3-2.fc30 openblas-openmp64.ppc64le 0.3.3-2.fc30 openblas-openmp64_.ppc64le 0.3.3-2.fc30 openblas-serial.ppc64le 0.3.3-2.fc30 openblas-serial64.ppc64le 0.3.3-2.fc30 openblas-serial64_.ppc64le 0.3.3-2.fc30 openblas-threads.ppc64le 0.3.3-2.fc30 openblas-threads64.ppc64le 0.3.3-2.fc30 openblas-threads64_.ppc64le 0.3.3-2.fc30 openmpi.ppc64le 4.0.0-1.fc30 opensm-libs.ppc64le 3.3.21-1.fc30 openssh.ppc64le 7.9p1-2.fc30 openssh-clients.ppc64le 7.9p1-2.fc30 perl-Carp.noarch 1.50-417.fc29 perl-Encode.ppc64le 4:2.98-6.fc29 perl-Errno.ppc64le 1.29-425.fc30 perl-Exporter.noarch 5.73-418.fc29 perl-File-Path.noarch 2.16-1.fc30 perl-File-Temp.noarch 1:0.230.800-2.fc29 perl-Getopt-Long.noarch 1:2.50-417.fc29 perl-HTTP-Tiny.noarch 0.076-1.fc29 perl-IO.ppc64le 1.39-425.fc30 perl-MIME-Base64.ppc64le 3.15-417.fc29 perl-PathTools.ppc64le 3.75-1.fc30 perl-Pod-Escapes.noarch 1:1.07-417.fc29 perl-Pod-Perldoc.noarch 3.28.01-418.fc29 perl-Pod-Simple.noarch 1:3.35-417.fc29 perl-Pod-Usage.noarch 4:1.69-417.fc29 perl-Scalar-List-Utils.ppc64le 3:1.50-417.fc29 perl-Socket.ppc64le 4:2.027-417.fc29 perl-Storable.ppc64le 1:3.11-5.fc30 perl-Term-ANSIColor.noarch 4.06-418.fc29 perl-Term-Cap.noarch 1.17-417.fc29 perl-Text-ParseWords.noarch 3.30-417.fc29 perl-Text-Tabs+Wrap.noarch 2013.0523-417.fc29 perl-Time-Local.noarch 2:1.280-3.fc29 perl-Unicode-Normalize.ppc64le 1.26-417.fc29 perl-constant.noarch 1.33-418.fc29 perl-interpreter.ppc64le 4:5.28.0-425.fc30 perl-libs.ppc64le 4:5.28.0-425.fc30 perl-macros.ppc64le 4:5.28.0-425.fc30 perl-parent.noarch 1:0.237-2.fc29 perl-podlators.noarch 1:4.11-3.fc29 perl-threads.ppc64le 1:2.22-417.fc29 perl-threads-shared.ppc64le 1.58-417.fc29 pmix.ppc64le 3.0.2-1.fc30 procps-ng.ppc64le 3.3.15-4.fc29 qrencode-libs.ppc64le 3.4.4-6.fc29 rdma-core.ppc64le 20.1-1.fc30 rpm-mpi-hooks.noarch 5-4.fc30 systemd.ppc64le 239-9.git9f3aed1.fc30 systemd-pam.ppc64le 239-9.git9f3aed1.fc30 systemd-rpm-macros.noarch 239-9.git9f3aed1.fc30 systemd-udev.ppc64le 239-9.git9f3aed1.fc30 tcl.ppc64le 1:8.6.8-2.fc29 torque-libs.ppc64le 4.2.10-19.fc30 ucx.ppc64le 1.4.0-1.fc30 Complete! Finish: build setup for openmx-3.8.5-3.fc30.src.rpm Start: rpmbuild openmx-3.8.5-3.fc30.src.rpm Building target platforms: ppc64le Building for target ppc64le Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.ZGb2JE + umask 022 + cd /builddir/build/BUILD + cd /builddir/build/BUILD + rm -rf openmx3.8 + /usr/bin/gzip -dc /builddir/build/SOURCES/openmx3.8.tar.gz + /usr/bin/tar -xof - + STATUS=0 + '[' 0 -ne 0 ']' + cd openmx3.8 + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w . + cp -p /builddir/build/SOURCES/COPYING /builddir/build/SOURCES/LICENSE . + cd source + tar -zxf /builddir/build/SOURCES/patch3.8.5.tar.gz + cd .. + find source/liberi-091216/ '(' -name '*.oo' -o -name '*.o' -o -name test_pp ')' -delete + for mpi in mpich openmpi + cp -pr source mpich + for mpi in mpich openmpi + cp -pr source openmpi + exit 0 Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.yKLXVR + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + for mpi in mpich openmpi + module load mpi/mpich-ppc64le ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/mpich-ppc64le + eval '__LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib64/mpich/lib:1;' export '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' 'LD_LIBRARY_PATH=/usr/lib64/mpich/lib;' export 'LD_LIBRARY_PATH;' '__LMOD_REF_COUNT_LOADEDMODULES=mpi/mpich-ppc64le:1;' export '__LMOD_REF_COUNT_LOADEDMODULES;' 'LOADEDMODULES=mpi/mpich-ppc64le;' export 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/man/mpich-ppc64le:1\;/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=:/usr/share/man/mpich-ppc64le:/usr/share/lmod/lmod/share/man;' export 'MANPATH;' '__LMOD_REF_COUNT_MODULEPATH=/etc/modulefiles:1\;/usr/share/modulefiles:1\;/usr/share/modulefiles/Linux:1\;/usr/share/modulefiles/Core:1\;/usr/share/lmod/lmod/modulefiles/Core:1;' export '__LMOD_REF_COUNT_MODULEPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' 'MPI_BIN=/usr/lib64/mpich/bin;' export 'MPI_BIN;' 'MPI_COMPILER=mpich-ppc64le;' export 'MPI_COMPILER;' 'MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/mpich;' export 'MPI_FORTRAN_MOD_DIR;' 'MPI_HOME=/usr/lib64/mpich;' export 'MPI_HOME;' 'MPI_INCLUDE=/usr/include/mpich-ppc64le;' export 'MPI_INCLUDE;' 'MPI_LIB=/usr/lib64/mpich/lib;' export 'MPI_LIB;' 'MPI_MAN=/usr/share/man/mpich-ppc64le;' export 'MPI_MAN;' 'MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/mpich;' export 'MPI_PYTHON2_SITEARCH;' 'MPI_PYTHON3_SITEARCH=/usr/lib64/python3.7/site-packages/mpich;' export 'MPI_PYTHON3_SITEARCH;' 'MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/mpich;' export 'MPI_PYTHON_SITEARCH;' 'MPI_SUFFIX=_mpich;' export 'MPI_SUFFIX;' 'MPI_SYSCONFIG=/etc/mpich-ppc64le;' export 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/usr/lib64/mpich/bin:1\;/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/usr/lib64/mpich/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib64/mpich/lib/pkgconfig:1\;/usr/lib64/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=/usr/lib64/mpich/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' '__LMOD_REF_COUNT__LMFILES_=/etc/modulefiles/mpi/mpich-ppc64le:1;' export '__LMOD_REF_COUNT__LMFILES_;' '_LMFILES_=/etc/modulefiles/mpi/mpich-ppc64le;' export '_LMFILES_;' '_ModuleTable001_=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;' export '_ModuleTable001_;' '_ModuleTable002_=aWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ==;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' ++ __LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib64/mpich/lib:1 ++ export __LMOD_REF_COUNT_LD_LIBRARY_PATH ++ LD_LIBRARY_PATH=/usr/lib64/mpich/lib ++ export LD_LIBRARY_PATH ++ __LMOD_REF_COUNT_LOADEDMODULES=mpi/mpich-ppc64le:1 ++ export __LMOD_REF_COUNT_LOADEDMODULES ++ LOADEDMODULES=mpi/mpich-ppc64le ++ export LOADEDMODULES ++ __LMOD_REF_COUNT_MANPATH='/usr/share/man/mpich-ppc64le:1;/usr/share/lmod/lmod/share/man:1' ++ export __LMOD_REF_COUNT_MANPATH ++ MANPATH=:/usr/share/man/mpich-ppc64le:/usr/share/lmod/lmod/share/man ++ export MANPATH ++ __LMOD_REF_COUNT_MODULEPATH='/etc/modulefiles:1;/usr/share/modulefiles:1;/usr/share/modulefiles/Linux:1;/usr/share/modulefiles/Core:1;/usr/share/lmod/lmod/modulefiles/Core:1' ++ export __LMOD_REF_COUNT_MODULEPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ MPI_BIN=/usr/lib64/mpich/bin ++ export MPI_BIN ++ MPI_COMPILER=mpich-ppc64le ++ export MPI_COMPILER ++ MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/mpich ++ export MPI_FORTRAN_MOD_DIR ++ MPI_HOME=/usr/lib64/mpich ++ export MPI_HOME ++ MPI_INCLUDE=/usr/include/mpich-ppc64le ++ export MPI_INCLUDE ++ MPI_LIB=/usr/lib64/mpich/lib ++ export MPI_LIB ++ MPI_MAN=/usr/share/man/mpich-ppc64le ++ export MPI_MAN ++ MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/mpich ++ export MPI_PYTHON2_SITEARCH ++ MPI_PYTHON3_SITEARCH=/usr/lib64/python3.7/site-packages/mpich ++ export MPI_PYTHON3_SITEARCH ++ MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/mpich ++ export MPI_PYTHON_SITEARCH ++ MPI_SUFFIX=_mpich ++ export MPI_SUFFIX ++ MPI_SYSCONFIG=/etc/mpich-ppc64le ++ export MPI_SYSCONFIG ++ __LMOD_REF_COUNT_PATH='/usr/lib64/mpich/bin:1;/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' ++ export __LMOD_REF_COUNT_PATH ++ PATH=/usr/lib64/mpich/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin ++ export PATH ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib64/mpich/lib/pkgconfig:1;/usr/lib64/pkgconfig:1;/usr/share/pkgconfig:1' ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH ++ PKG_CONFIG_PATH=/usr/lib64/mpich/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ __LMOD_REF_COUNT__LMFILES_=/etc/modulefiles/mpi/mpich-ppc64le:1 ++ export __LMOD_REF_COUNT__LMFILES_ ++ _LMFILES_=/etc/modulefiles/mpi/mpich-ppc64le ++ export _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=aWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ== ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ ~/build/BUILD/openmx3.8/mpich ~/build/BUILD/openmx3.8 ++ : -s sh + eval + pushd mpich + CFLAGS='-O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source' + FCFLAGS='-O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I/usr/lib64/gfortran/modules/mpich -I/usr/lib64/gfortran/modules/mpich' + LIBS='-lfftw3 -lopenblas -lgfortran' + case $MPI_SUFFIX in + LIBMPI=-lmpich + '[' -r /usr/lib64/mpich/lib/libmpifort.so ']' + LIBMPI='-lmpich -lmpifort' + make 'CC=mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source' 'FC=mpif90 -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I/usr/lib64/gfortran/modules/mpich -I/usr/lib64/gfortran/modules/mpich -I/usr/lib64/gfortran/modules/mpich' 'LIB=-lfftw3 -lopenblas -lgfortran -L/usr/lib64/mpich/lib -lmpich -lmpifort' openmx DosMain jx analysis_example esp OpticalConductivityMain polB test_mpi -j2 mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c openmx.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c openmx_common.c openmx_common.c: In function 'fnjoint': openmx_common.c:358:7: warning: value computed is not used [-Wunused-value] *f1++; ^~~~~ openmx_common.c:359:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c:364:7: warning: value computed is not used [-Wunused-value] *f2++; ^~~~~ openmx_common.c:365:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c:370:7: warning: value computed is not used [-Wunused-value] *f3++; ^~~~~ openmx_common.c:371:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c: In function 'fnjoint2': openmx_common.c:388:7: warning: value computed is not used [-Wunused-value] *f1++; ^~~~~ openmx_common.c:389:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c:394:7: warning: value computed is not used [-Wunused-value] *f2++; ^~~~~ openmx_common.c:395:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c:400:7: warning: value computed is not used [-Wunused-value] *f3++; ^~~~~ openmx_common.c:401:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c: In function 'chcp': openmx_common.c:418:5: warning: value computed is not used [-Wunused-value] *f1++; ^~~~~ openmx_common.c:419:5: warning: value computed is not used [-Wunused-value] *f2++; ^~~~~ In file included from openmx_common.c:19: openmx_common.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ openmx.c: In function 'main': openmx.c:637:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid==Host_ID) printf("Calling Generate_Wannier...\n");fflush(0); ^~ openmx.c:637:64: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("Calling Generate_Wannier...\n");fflush(0); ^~~~~~ In file included from openmx.c:67: openmx.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from openmx.c:67: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from openmx.c:67: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ In file included from openmx_common.c:19: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from openmx_common.c:19: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ openmx.c: In function 'main': openmx.c:450:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileMemory,"%s%s.memory%i",filepath,filename,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from openmx.c:57: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Input_std.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Inputtools.c Input_std.c: In function 'Input_std': Input_std.c:206:7: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEps calculate Voronoi charges\n");fflush(stdout); ^~ Voronoi_Charge.c:52:80: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n calculate Voronoi charges\n");fflush(stdout); ^~~~~~ Voronoi_Charge.c:46:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ Voronoi_Charge.c:43:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ Voronoi_Charge.c:42:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ Voronoi_Charge.c:40:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ Voronoi_Charge.c:37:21: warning: unused variable 'tag' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~~ Voronoi_Charge.c:26:25: warning: unused variable 'fw' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:22: warning: unused variable 'dz' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:19: warning: unused variable 'dy' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:16: warning: unused variable 'dx' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:25:24: warning: unused variable 'Nh' [-Wunused-variable] int Cwan,GNc,GRc,Nog,Nh,MN,spin; ^~ Voronoi_Charge.c:25:7: warning: variable 'Cwan' set but not used [-Wunused-but-set-variable] int Cwan,GNc,GRc,Nog,Nh,MN,spin; ^~~~ Voronoi_Charge.c:24:30: warning: unused variable 'Gh_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~~ Voronoi_Charge.c:24:25: warning: unused variable 'h_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~ Voronoi_Charge.c:24:19: warning: unused variable 'Mh_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~~ Voronoi_Charge.c:23:10: warning: variable 'time0' set but not used [-Wunused-but-set-variable] double time0; ^~~~~ In file included from Voronoi_Charge.c:16: Voronoi_Charge.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Voronoi_Charge.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Voronoi_Charge.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Voronoi_Charge.c: In function 'Voronoi_Charge': Voronoi_Charge.c:221:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_VC,"%s%s.VC",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Voronoi_Charge.c:12: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Voronoi_Orbital_Moment.c Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': Voronoi_Orbital_Moment.c:59:3: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); ^~ Voronoi_Orbital_Moment.c:59:95: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); ^~~~~~ Voronoi_Orbital_Moment.c:38:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ Voronoi_Orbital_Moment.c:37:8: warning: unused variable 'file_VOM' [-Wunused-variable] char file_VOM[YOUSO10]; ^~~~~~~~ Voronoi_Orbital_Moment.c:36:9: warning: unused variable 'fp_VOM' [-Wunused-variable] FILE *fp_VOM; ^~~~~~ Voronoi_Orbital_Moment.c:34:19: warning: variable 'MR_AN' set but not used [-Wunused-but-set-variable] int hR_AN,hL_AN,MR_AN,ML_AN,kl,m,GL_AN,GR_AN; ^~~~~ Voronoi_Orbital_Moment.c: In function 'Orbitals_on_Grid': Voronoi_Orbital_Moment.c:686:32: warning: variable 'Rmin' set but not used [-Wunused-but-set-variable] double siQ,coQ,siP,coP,Q,P,R,Rmin; ^~~~ Voronoi_Orbital_Moment.c:683:20: warning: unused variable 'i1' [-Wunused-variable] int i,L0,Mul0,M0,i1,L; ^~ Voronoi_Orbital_Moment.c:683:7: warning: unused variable 'i' [-Wunused-variable] int i,L0,Mul0,M0,i1,L; ^ In file included from Voronoi_Orbital_Moment.c:18: Voronoi_Orbital_Moment.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Voronoi_Orbital_Moment.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Voronoi_Orbital_Moment.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Set_ProExpn_VNA.c: In function 'Set_VNA2._omp_fn.4': Set_ProExpn_VNA.c:2866:14: warning: 'vsbi' may be used uninitialized in this function [-Wmaybe-uninitialized] tsb[n+1] = vsbi; ~~~~~~~~~^~~~~~ Set_ProExpn_VNA.c:2815:30: note: 'vsbi' was declared here double invx,vsb0,vsb1,vsb2,vsbi; ^~~~ Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': Voronoi_Orbital_Moment.c:379:2: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Fuzzy_Weight.c Fuzzy_Weight.c: In function 'Fuzzy_Weight': Fuzzy_Weight.c:28:9: warning: unused variable 'j' [-Wunused-variable] int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; ^ Fuzzy_Weight.c:28:7: warning: unused variable 'i' [-Wunused-variable] int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; ^ Fuzzy_Weight.c: In function 'Smear': Fuzzy_Weight.c:98:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ Fuzzy_Weight.c:98:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ In file included from Fuzzy_Weight.c:17: Fuzzy_Weight.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Fuzzy_Weight.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Fuzzy_Weight.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c dampingF.c dampingF.c: In function 'dampingF': dampingF.c:23:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:23:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:23:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:22:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ dampingF.c:22:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ dampingF.c:22:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from dampingF.c:16: dampingF.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from dampingF.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from dampingF.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c deri_dampingF.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Spherical_Bessel.c deri_dampingF.c: In function 'deri_dampingF': deri_dampingF.c:26:22: warning: variable 'r5' set but not used [-Wunused-but-set-variable] double r0,r2,r3,r4,r5,f; ^~ deri_dampingF.c:24:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:24:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:24:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:23:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ deri_dampingF.c:23:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ deri_dampingF.c:23:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from deri_dampingF.c:17: deri_dampingF.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from deri_dampingF.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from deri_dampingF.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Spherical_Bessel.c: In function 'Spherical_Bessel': Spherical_Bessel.c:27:40: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:27:20: warning: unused variable 'j1p' [-Wunused-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:27:16: warning: unused variable 'j0p' [-Wunused-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:24:16: warning: unused variable 'p' [-Wunused-variable] int m,n,nmax,p; ^ In file included from Spherical_Bessel.c:16: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Spherical_Bessel.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout_md.c iterout.c: In function 'iterout': iterout.c:26:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ iterout.c:21:43: warning: unused variable 'zido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:38: warning: unused variable 'yido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:33: warning: unused variable 'xido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:30: warning: unused variable 'dz' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:27: warning: unused variable 'dy' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:24: warning: unused variable 'dx' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:21: warning: unused variable 'aa' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:13: warning: unused variable 'itermax' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~~~~ iterout.c:21:10: warning: unused variable 'dt' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ In file included from iterout.c:16: iterout.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from iterout.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from iterout.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout.c: In function 'iterout': iterout.c:170:23: warning: '__builtin___sprintf_chk' may write a terminating nul past the end of the destination [-Wformat-overflow=] sprintf(fileXYZ,"%s2",fileSDRC); ^ In file included from /usr/include/stdio.h:873, from iterout.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 501 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ iterout_md.c: In function 'iterout_md': iterout_md.c:21:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ iterout_md.c:19:43: warning: unused variable 'zido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:38: warning: unused variable 'yido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:33: warning: unused variable 'xido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:30: warning: unused variable 'dz' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:27: warning: unused variable 'dy' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:24: warning: unused variable 'dx' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:21: warning: unused variable 'aa' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:13: warning: unused variable 'itermax' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~~~~ iterout_md.c:19:10: warning: unused variable 'dt' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:18:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ iterout_md.c:18:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ iterout_md.c:18:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from iterout_md.c:14: iterout_md.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from iterout_md.c:14: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from iterout_md.c:14: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout_md.c: In function 'iterout_md': iterout_md.c:73:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileEvsLC,"%s%s.EvsLC",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from iterout_md.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 7 and 1005 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ iterout_md.c:99:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileEvsLC,"%s%s.DF",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from iterout_md.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Allocate_Arrays.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Free_Arrays.c Allocate_Arrays.c: In function 'Allocate_Arrays': Allocate_Arrays.c:8:32: warning: unused variable 'al' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~ Allocate_Arrays.c:8:24: warning: unused variable 'wan' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~~ Allocate_Arrays.c:8:13: warning: unused variable 'ii' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~ In file included from Allocate_Arrays.c:4: Allocate_Arrays.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Allocate_Arrays.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Allocate_Arrays.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Free_Arrays.c: In function 'array0': Free_Arrays.c:28:20: warning: unused variable 'NUM' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~ Free_Arrays.c:28:14: warning: unused variable 'vsize' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~~~ Free_Arrays.c:28:12: warning: unused variable 'p' [-Wunused-variable] int Anum,p,vsize,NUM; ^ Free_Arrays.c:28:7: warning: unused variable 'Anum' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~~ Free_Arrays.c:27:39: warning: variable 'NO1' set but not used [-Wunused-but-set-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~ Free_Arrays.c:27:33: warning: variable 'Mh_AN' set but not used [-Wunused-but-set-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~~~ Free_Arrays.c:27:27: warning: unused variable 'MAnum' [-Wunused-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~~~ Free_Arrays.c:26:35: warning: unused variable 'nc' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~ Free_Arrays.c:26:32: warning: unused variable 'ns' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~ Free_Arrays.c:26:28: warning: unused variable 'spe' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~ Free_Arrays.c:26:18: warning: unused variable 'Qwan' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~ Free_Arrays.c:26:12: warning: unused variable 'Gq_AN' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~~ Free_Arrays.c:26:7: warning: unused variable 'q_AN' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~ Free_Arrays.c:24:37: warning: unused variable 'al' [-Wunused-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~ Free_Arrays.c:24:33: warning: variable 'wan' set but not used [-Wunused-but-set-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~~ Free_Arrays.c:24:13: warning: unused variable 'ii' [-Wunused-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~ In file included from Free_Arrays.c:4: Free_Arrays.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Free_Arrays.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Free_Arrays.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Init_List_YOUSO.c In file included from Init_List_YOUSO.c:3: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Init_List_YOUSO.c:3: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Init_List_YOUSO.c:3: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c outputfile1.c outputfile1.c: In function 'outputfile1': outputfile1.c:14:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ In file included from outputfile1.c:5: outputfile1.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from outputfile1.c:5: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from outputfile1.c:5: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c malloc_multidimarray.c In file included from malloc_multidimarray.c:5: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from malloc_multidimarray.c:5: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from malloc_multidimarray.c:5: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory.c In file included from PrintMemory.c:16: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from PrintMemory.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from PrintMemory.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory_Fix.c In file included from PrintMemory_Fix.c:16: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from PrintMemory_Fix.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from PrintMemory_Fix.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c dtime.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData.c OutData.c: In function 'OutData': OutData.c:66:8: warning: unused variable 'buf2' [-Wunused-variable] char buf2[fp_bsize]; /* setvbuf */ ^~~~ OutData.c:65:8: warning: unused variable 'buf1' [-Wunused-variable] char buf1[fp_bsize]; /* setvbuf */ ^~~~ OutData.c:64:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:63:14: warning: unused variable 'fp2' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:63:9: warning: unused variable 'fp1' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:62:8: warning: unused variable 'fname2' [-Wunused-variable] char fname2[300]; ^~~~~~ OutData.c:61:8: warning: unused variable 'fname1' [-Wunused-variable] char fname1[300]; ^~~~~~ OutData.c:59:11: warning: unused variable 'fd' [-Wunused-variable] int i,c,fd; ^~ OutData.c:59:9: warning: unused variable 'c' [-Wunused-variable] int i,c,fd; ^ OutData.c: In function 'out_density': OutData.c:216:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:204:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:202:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:202:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:202:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:200:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:200:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c: In function 'out_Vhart': OutData.c:449:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:445:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:445:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Vna': OutData.c:482:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:478:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:478:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Vxc': OutData.c:512:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:512:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Veff': OutData.c:679:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:679:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_grid': OutData.c:846:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c: In function 'out_atomxyz': OutData.c:898:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:894:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~ OutData.c:894:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~~~ OutData.c: In function 'out_atomxsf': OutData.c:943:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:939:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^ OutData.c:939:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~ OutData.c:939:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~~~ OutData.c: In function 'out_coordinates_bulk': OutData.c:996:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c: In function 'out_Cluster_MO': OutData.c:1061:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1055:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~~ OutData.c: In function 'out_Cluster_NBO': OutData.c:1248:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1246:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:1234:35: warning: unused variable 'so' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:32: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:29: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:26: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:20: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~~ OutData.c:1233:36: warning: unused variable 'num' [-Wunused-variable] int Mc_AN,Gc_AN,Cwan,NO0,spin,Nc,num,tnum; ^~~ OutData.c: In function 'out_Cluster_NC_MO': OutData.c:1656:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1654:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:1649:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~~ OutData.c: In function 'out_Bulk_MO': OutData.c:1876:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1867:30: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:27: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:24: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:22: warning: unused variable 'j' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^ OutData.c:1867:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~ OutData.c:1866:28: warning: unused variable 'Nh' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~ OutData.c:1866:24: warning: unused variable 'RnG' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1866:20: warning: unused variable 'Nog' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1866:7: warning: unused variable 'NO1' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1865:34: warning: unused variable 'Hwan' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData.c:1865:30: warning: unused variable 'Rnh' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~ OutData.c:1865:24: warning: unused variable 'Gh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData.c:1865:19: warning: unused variable 'h_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData.c:1865:13: warning: unused variable 'Mh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2203:14: warning: unused variable 'fp2' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:2203:9: warning: unused variable 'fp1' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:2202:35: warning: unused variable 'operate2' [-Wunused-variable] char operate[300],operate1[300],operate2[300]; ^~~~~~~~ OutData.c:2202:21: warning: unused variable 'operate1' [-Wunused-variable] char operate[300],operate1[300],operate2[300]; ^~~~~~~~ OutData.c:2201:40: warning: unused variable 'c' [-Wunused-variable] int fd,myid,numprocs,ID,BN_AB,n3,cmd,c; ^ OutData.c: In function 'Print_VectorData': OutData.c:2331:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ OutData.c:2330:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ OutData.c:2322:22: warning: unused variable 'c' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^ OutData.c:2322:19: warning: unused variable 'i3' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c:2322:16: warning: unused variable 'i2' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c:2322:13: warning: unused variable 'i1' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c: In function 'out_Partial_Charge_Density': OutData.c:3128:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:3122:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3121:25: warning: unused variable 'oden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData.c:3121:20: warning: unused variable 'sden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData.c:3121:14: warning: unused variable 'theta' [-Wunused-variable] double phi,theta,sden,oden; ^~~~~ OutData.c:3121:10: warning: unused variable 'phi' [-Wunused-variable] double phi,theta,sden,oden; ^~~ OutData.c:3120:22: warning: unused variable 'vz' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:19: warning: unused variable 'vy' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:16: warning: unused variable 'vx' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3120:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3120:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3118:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:3118:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'Set_Partial_Density_Grid': OutData.c:3246:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ OutData.c:3230:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData.c:3230:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData.c:3229:16: warning: unused variable 'Cxyz' [-Wunused-variable] double x,y,z,Cxyz[4]; ^~~~ OutData.c:3229:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3229:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3229:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3228:34: warning: unused variable 'theta' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~~ OutData.c:3228:30: warning: unused variable 'phi' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~ OutData.c:3228:25: warning: unused variable 'Im12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:20: warning: unused variable 'Re12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:15: warning: unused variable 'Re22' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:10: warning: unused variable 'Re11' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3227:31: warning: unused variable 'cot' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:27: warning: unused variable 'sit' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:23: warning: unused variable 'sip' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:19: warning: unused variable 'cop' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:16: warning: unused variable 'd3' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3227:13: warning: unused variable 'd2' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3227:10: warning: unused variable 'd1' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3223:32: warning: unused variable 'tot_den' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~~~~ OutData.c:3223:28: warning: unused variable 'sk3' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:24: warning: unused variable 'sk2' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:20: warning: unused variable 'sk1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:15: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~ OutData.c:3222:26: warning: unused variable 'GNc' [-Wunused-variable] unsigned long long int GNc,GN; ^~~ OutData.c:3219:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; ^~~ OutData.c:3218:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ OutData.c:3217:23: warning: unused variable 'top_num' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~ OutData.c:3217:16: warning: unused variable 'My_Max' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~ OutData.c:3217:7: warning: unused variable 'Max_Size' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~~ OutData.c:3216:36: warning: unused variable 'n' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:34: warning: unused variable 'k' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:23: warning: unused variable 'N' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:20: warning: unused variable 'Rn' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^~ OutData.c:3215:22: warning: unused variable 'k3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:19: warning: unused variable 'k2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:16: warning: unused variable 'k1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3214:25: warning: unused variable 'MN' [-Wunused-variable] int Gc_AN,Mc_AN,Mh_AN,MN; ^~ OutData.c:3213:29: warning: unused variable 'size2' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData.c:3213:23: warning: unused variable 'size1' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData.c:3213:21: warning: unused variable 'p' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^ OutData.c:3213:18: warning: unused variable 'M0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData.c:3213:13: warning: unused variable 'Mul0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~ OutData.c:3213:10: warning: unused variable 'L0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData.c:3213:7: warning: unused variable 'al' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ In file included from OutData.c:23: OutData.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ OutData.c: In function 'OutData': OutData.c:173:9: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:185:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2262:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:2268:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c: In function 'Print_VectorData': OutData.c:2433:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:2439:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ At top level: OutData.c:937:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] static void out_atomxsf() ^~~~~~~~~~~ In file included from OutData.c:23: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from OutData.c:23: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2260:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s0 > %s%s%s", ^~ filepath,filename,fext,filepath,filename,fext); ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 9 or more bytes (assuming 2005) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2265:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~ filepath,filename,fext,ID, ~~~~~~~~ OutData.c:2265:23: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 10 or more bytes (assuming 2015) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2309:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~ ~~~~~~~~ OutData.c:2309:23: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 2 or more bytes (assuming 1009) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'out_density': OutData.c:232:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file11,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:254:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:283:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:298:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:313:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file4,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:333:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file10,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2431:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s0 > %s%s%s", ^~ filepath,filename,fext,filepath,filename,fext); ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 3003 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2436:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~ filepath,filename,fext,ID, ~~~~~~~~ OutData.c:2436:23: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 3013 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2444:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~ ~~~~~~~~ OutData.c:2444:23: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1508 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:350:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file9); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:394:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file12); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'out_OrbOpt': OutData.c:2489:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); ^~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2833:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); ^~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData_Binary.c OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:59:8: warning: unused variable 'buf2' [-Wunused-variable] char buf2[fp_bsize]; /* setvbuf */ ^~~~ OutData_Binary.c:58:8: warning: unused variable 'buf1' [-Wunused-variable] char buf1[fp_bsize]; /* setvbuf */ ^~~~ OutData_Binary.c:57:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c: In function 'out_density': OutData_Binary.c:202:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID,digit; ^~ OutData_Binary.c:201:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:190:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:188:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:188:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:188:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:186:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:186:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c: In function 'out_Vhart': OutData_Binary.c:462:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:461:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:457:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~ OutData_Binary.c:457:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~~~ OutData_Binary.c: In function 'out_Vna': OutData_Binary.c:501:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID,digit; ^~ OutData_Binary.c:500:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:496:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:496:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_Vxc': OutData_Binary.c:544:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:536:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:536:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_Veff': OutData_Binary.c:723:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:714:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~ OutData_Binary.c:714:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~~~ OutData_Binary.c: In function 'out_grid': OutData_Binary.c:894:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:891:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:889:7: warning: unused variable 'N' [-Wunused-variable] int N,n1,n2,n3,i; ^ OutData_Binary.c: In function 'out_atomxyz': OutData_Binary.c:964:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:962:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:960:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:960:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_atomxsf': OutData_Binary.c:1008:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1006:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1004:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:1004:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:1004:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_coordinates_bulk': OutData_Binary.c:1060:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1058:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c: In function 'out_Cluster_MO': OutData_Binary.c:1125:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1123:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1119:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~~ OutData_Binary.c: In function 'out_Cluster_NC_MO': OutData_Binary.c:1304:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1302:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1298:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~~ OutData_Binary.c: In function 'out_Bulk_MO': OutData_Binary.c:1511:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1509:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1502:30: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:27: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:24: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:22: warning: unused variable 'j' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^ OutData_Binary.c:1502:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~ OutData_Binary.c:1501:28: warning: unused variable 'Nh' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~ OutData_Binary.c:1501:24: warning: unused variable 'RnG' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1501:20: warning: unused variable 'Nog' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1501:7: warning: unused variable 'NO1' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1500:34: warning: unused variable 'Hwan' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData_Binary.c:1500:30: warning: unused variable 'Rnh' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~ OutData_Binary.c:1500:24: warning: unused variable 'Gh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData_Binary.c:1500:19: warning: unused variable 'h_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData_Binary.c:1500:13: warning: unused variable 'Mh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1860:3: warning: implicit declaration of function 'fsync' [-Wimplicit-function-declaration] fsync(fd); ^~~~~ OutData_Binary.c:1809:33: warning: unused variable 'cmd' [-Wunused-variable] int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; ^~~ OutData_Binary.c:1809:30: warning: unused variable 'n3' [-Wunused-variable] int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; ^~ OutData_Binary.c: In function 'Print_VectorData': OutData_Binary.c:1936:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ OutData_Binary.c:1935:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ OutData_Binary.c:1923:19: warning: unused variable 'i3' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c:1923:16: warning: unused variable 'i2' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c:1923:13: warning: unused variable 'i1' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c: In function 'out_Partial_Charge_Density': OutData_Binary.c:2692:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:2691:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:2685:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2684:25: warning: unused variable 'oden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData_Binary.c:2684:20: warning: unused variable 'sden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData_Binary.c:2684:14: warning: unused variable 'theta' [-Wunused-variable] double phi,theta,sden,oden; ^~~~~ OutData_Binary.c:2684:10: warning: unused variable 'phi' [-Wunused-variable] double phi,theta,sden,oden; ^~~ OutData_Binary.c:2683:22: warning: unused variable 'vz' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:19: warning: unused variable 'vy' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:16: warning: unused variable 'vx' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2683:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2683:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2681:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:2681:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'Set_Partial_Density_Grid': OutData_Binary.c:2823:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ OutData_Binary.c:2807:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData_Binary.c:2807:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData_Binary.c:2806:16: warning: unused variable 'Cxyz' [-Wunused-variable] double x,y,z,Cxyz[4]; ^~~~ OutData_Binary.c:2806:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2806:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2806:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2805:34: warning: unused variable 'theta' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~~ OutData_Binary.c:2805:30: warning: unused variable 'phi' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~ OutData_Binary.c:2805:25: warning: unused variable 'Im12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:20: warning: unused variable 'Re12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:15: warning: unused variable 'Re22' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:10: warning: unused variable 'Re11' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2804:31: warning: unused variable 'cot' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:27: warning: unused variable 'sit' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:23: warning: unused variable 'sip' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:19: warning: unused variable 'cop' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:16: warning: unused variable 'd3' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2804:13: warning: unused variable 'd2' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2804:10: warning: unused variable 'd1' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2800:32: warning: unused variable 'tot_den' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~~~~ OutData_Binary.c:2800:28: warning: unused variable 'sk3' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:24: warning: unused variable 'sk2' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:20: warning: unused variable 'sk1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:15: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~ OutData_Binary.c:2799:26: warning: unused variable 'GNc' [-Wunused-variable] unsigned long long int GNc,GN; ^~~ OutData_Binary.c:2796:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; ^~~ OutData_Binary.c:2795:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ OutData_Binary.c:2794:23: warning: unused variable 'top_num' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~ OutData_Binary.c:2794:16: warning: unused variable 'My_Max' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~ OutData_Binary.c:2794:7: warning: unused variable 'Max_Size' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~~ OutData_Binary.c:2793:36: warning: unused variable 'n' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:34: warning: unused variable 'k' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:23: warning: unused variable 'N' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:20: warning: unused variable 'Rn' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^~ OutData_Binary.c:2792:22: warning: unused variable 'k3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:19: warning: unused variable 'k2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:16: warning: unused variable 'k1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2791:25: warning: unused variable 'MN' [-Wunused-variable] int Gc_AN,Mc_AN,Mh_AN,MN; ^~ OutData_Binary.c:2790:29: warning: unused variable 'size2' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData_Binary.c:2790:23: warning: unused variable 'size1' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData_Binary.c:2790:21: warning: unused variable 'p' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^ OutData_Binary.c:2790:18: warning: unused variable 'M0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData_Binary.c:2790:13: warning: unused variable 'Mul0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~ OutData_Binary.c:2790:10: warning: unused variable 'L0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData_Binary.c:2790:7: warning: unused variable 'al' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ In file included from OutData_Binary.c:20: OutData_Binary.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:130:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:133:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:137:2: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1875:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:1912:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_VectorData': OutData_Binary.c:2061:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:2097:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ At top level: OutData_Binary.c:2637:13: warning: 'Print_CubeData_MO' defined but not used [-Wunused-function] static void Print_CubeData_MO(FILE *fp, double *data, double *data1,char *op) ^~~~~~~~~~~~~~~~~ OutData_Binary.c:1002:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] static void out_atomxsf() ^~~~~~~~~~~ In file included from OutData_Binary.c:20: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from OutData_Binary.c:20: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData.c: In function 'out_Cluster_NBO': OutData.c:1441:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1441:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~ OutData.c:1441:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 13 and 1029 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1519:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1519:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~ OutData.c:1519:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1592:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1592:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~ OutData.c:1592:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1236:24: warning: 'MO_Grid_tmp2' may be used uninitialized in this function [-Wmaybe-uninitialized] double *MO_Grid_tmp,*MO_Grid_tmp2; ^~~~~~~~~~~~ OutData.c:1532:15: warning: 'SCell_Atom' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCell_Origin,TNumAtom_SCell,SCell_Atom); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1243:41: warning: 'GridList_L2SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] int TNumGrid_SCell,SCell_Grid_Origin,*GridList_L2SCell,*SCell_Atom; ^~~~~~~~~~~~~~~~ OutData.c:1243:7: warning: 'TNumGrid_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] int TNumGrid_SCell,SCell_Grid_Origin,*GridList_L2SCell,*SCell_Atom; ^~~~~~~~~~~~~~ OutData.c:1532:15: warning: 'TNumAtom_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCell_Origin,TNumAtom_SCell,SCell_Atom); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1456:15: warning: 'SCell_GridN_C' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeData_MO2(fp,MO_Grid,NULL,NULL,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1456:15: warning: 'SCell_GridN_B' may be used uninitialized in this function [-Wmaybe-uninitialized] OutData.c:1456:15: warning: 'SCell_GridN_A' may be used uninitialized in this function [-Wmaybe-uninitialized] OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1883:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1894:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1898:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~ ~~~~~~~~ OutData_Binary.c:1898:19: note: directive argument in the range [0, 2147483647] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 2147484647) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1911:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 6 or more bytes (assuming 1004) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'out_Cluster_MO': OutData.c:1126:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1126:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1126:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1124:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1124:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1124:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1194:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1194:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1194:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_OrbOpt': OutData_Binary.c:2137:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); ^~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2478:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); ^~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'OutData': OutData.c:803:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:819:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:461:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:494:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:636:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:652:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1965:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1965:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1965:18: note: directive argument in the range [0, 2] OutData.c:1965:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1983:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1983:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1983:18: note: directive argument in the range [0, 2] OutData.c:1983:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2070:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:2070:20: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2070:20: note: directive argument in the range [0, 2] OutData.c:2070:20: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2089:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:2089:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2089:18: note: directive argument in the range [0, 2] OutData.c:2089:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1722:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1722:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1722:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1740:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1740:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1740:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1804:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1804:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1804:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1822:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1822:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1822:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3149:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3178:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3193:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:171:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); ^~ ~~~~~~~~ OutData.c:171:27: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1029 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:169:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] sprintf(operate,"cat %s%s.Dos.vec%i > tmp1",filepath,filename,i); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1020 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:175:28: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData.c:175:25: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:184:32: warning: '%s' directive writing up to 499 bytes into a region of size 492 [-Wformat-overflow=] sprintf(operate,"mv tmp1 %s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1015 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:680:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData.c:513:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData.c:1912:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] for (spin=0; spin<=spinmax; spin++){ ^~~ OutData.c:1867:33: note: 'spinmax' was declared here int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~~~~~ OutData_Binary.c: In function 'out_Cluster_NC_MO': OutData_Binary.c:1362:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1362:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1362:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1380:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1380:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1380:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1439:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1439:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1439:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1458:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1458:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1458:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_Cluster_MO': OutData_Binary.c:1190:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1188:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1259:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_density': OutData_Binary.c:219:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file11,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:245:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:278:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:297:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:316:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file4,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:340:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file10,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2069:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2080:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2084:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~ ~~~~~~~~ OutData_Binary.c:2084:19: note: directive argument in the range [0, 2147483647] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2096:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1503 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:362:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file9); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:406:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file12); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c init_alloc_first.c In file included from init_alloc_first.c:15: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from init_alloc_first.c:15: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from init_alloc_first.c:15: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c File_CntCoes.c OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:840:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:860:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:475:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:514:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:663:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:683:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1592:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1592:18: note: directive argument in the range [0, 2] OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1611:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1611:18: note: directive argument in the range [0, 2] OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1693:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1693:20: note: directive argument in the range [0, 2] OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1713:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1713:18: note: directive argument in the range [0, 2] OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2714:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2747:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2766:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:145:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname1,"%s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:155:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname1,"%s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:158:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData_Binary.c:158:19: note: directive argument in the range [0, 2147483647] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:169:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData_Binary.c:169:19: note: directive argument in the range [0, 2147483647] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:50:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ File_CntCoes.c: In function 'Output_CntCoes': File_CntCoes.c:112:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ In file included from File_CntCoes.c:18: File_CntCoes.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': OutData_Binary.c:715:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData_Binary.c:537:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ File_CntCoes.c:74:6: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(tmp0,sizeof(double),List_YOUSO[7]*List_YOUSO[24],fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from File_CntCoes.c:18: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from File_CntCoes.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData_Binary.c:1545:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] for (spin=0; spin<=spinmax; spin++){ ^~~ OutData_Binary.c:1502:33: note: 'spinmax' was declared here int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~~~~~ File_CntCoes.c: In function 'Output_CntCoes': File_CntCoes.c:125:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from File_CntCoes.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:66:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from File_CntCoes.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c SCF2File.c SCF2File.c: In function 'SCF2File': SCF2File.c:42:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ SCF2File.c:40:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ SCF2File.c:38:8: warning: unused variable 'operate' [-Wunused-variable] char operate[300]; ^~~~~~~ SCF2File.c: In function 'Output': SCF2File.c:297:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ SCF2File.c:291:24: warning: unused variable 'Rnq' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~ SCF2File.c:291:18: warning: unused variable 'Gq_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~~ SCF2File.c:291:12: warning: unused variable 'Mq_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~~ SCF2File.c:291:7: warning: unused variable 'q_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~ SCF2File.c:290:32: warning: unused variable 'Qwan' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~ SCF2File.c:290:28: warning: unused variable 'NO1' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:24: warning: unused variable 'NO0' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:19: warning: unused variable 'Hwan' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~ SCF2File.c:290:15: warning: unused variable 'Rnh' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:9: warning: unused variable 'Mh_AN' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~~ SCF2File.c:290:7: warning: unused variable 'k' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^ SCF2File.c:288:34: warning: unused variable 'can' [-Wunused-variable] int Gc_AN,Mc_AN,ct_AN,h_AN,i,j,can,Gh_AN; ^~~ SCF2File.c: In function 'Calc_OLPpo': SCF2File.c:884:29: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~ SCF2File.c:884:21: warning: unused variable 'tag' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~~ SCF2File.c:883:18: warning: unused variable 'TEtime3' [-Wunused-variable] double TStime3,TEtime3; ^~~~~~~ SCF2File.c:883:10: warning: unused variable 'TStime3' [-Wunused-variable] double TStime3,TEtime3; ^~~~~~~ SCF2File.c:882:18: warning: unused variable 'TEtime2' [-Wunused-variable] double TStime2,TEtime2; ^~~~~~~ SCF2File.c:882:10: warning: unused variable 'TStime2' [-Wunused-variable] double TStime2,TEtime2; ^~~~~~~ SCF2File.c:881:18: warning: unused variable 'TEtime1' [-Wunused-variable] double TStime1,TEtime1; ^~~~~~~ SCF2File.c:881:10: warning: unused variable 'TStime1' [-Wunused-variable] double TStime1,TEtime1; ^~~~~~~ SCF2File.c:880:18: warning: unused variable 'TEtime0' [-Wunused-variable] double TStime0,TEtime0; ^~~~~~~ SCF2File.c:880:10: warning: unused variable 'TStime0' [-Wunused-variable] double TStime0,TEtime0; ^~~~~~~ SCF2File.c:879:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ SCF2File.c:879:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ SCF2File.c:867:19: warning: unused variable 'S_coordinate' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~~~~~~~~~~~ SCF2File.c:867:16: warning: unused variable 'zo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:867:13: warning: unused variable 'yo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:867:10: warning: unused variable 'xo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:866:37: warning: unused variable 'tmp1' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~ SCF2File.c:866:32: warning: unused variable 'tmp0' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~ SCF2File.c:866:28: warning: unused variable 'sum' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~ SCF2File.c:866:24: warning: unused variable 'phi' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~ SCF2File.c:866:18: warning: unused variable 'theta' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~~ SCF2File.c:866:16: warning: unused variable 'r' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^ SCF2File.c:866:13: warning: unused variable 'dv' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~ SCF2File.c:866:10: warning: unused variable 'bc' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~ SCF2File.c:865:22: warning: unused variable 'dz' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:865:19: warning: unused variable 'dy' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:865:16: warning: unused variable 'dx' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:864:28: warning: unused variable 'XC_P_switch' [-Wunused-variable] int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; ^~~~~~~~~~~ SCF2File.c:864:25: warning: unused variable 'MN' [-Wunused-variable] int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; ^~ SCF2File.c:863:35: warning: unused variable 'M1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:30: warning: unused variable 'Mul1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~~~ SCF2File.c:863:27: warning: unused variable 'L1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:24: warning: unused variable 'M0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:19: warning: unused variable 'Mul0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~~~ SCF2File.c:863:16: warning: unused variable 'L0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:862:22: warning: unused variable 'NumC' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~~ SCF2File.c:862:20: warning: unused variable 'N' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^ SCF2File.c:862:15: warning: unused variable 'spin' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~~ SCF2File.c:862:11: warning: unused variable 'Rnk' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~ SCF2File.c:862:7: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~ SCF2File.c:861:29: warning: unused variable 'spinmax' [-Wunused-variable] int i,j,Cwan,Hwan,NO0,NO1,spinmax; ^~~~~~~ SCF2File.c:859:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ In file included from SCF2File.c:18: SCF2File.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from SCF2File.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from SCF2File.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ SCF2File.c: In function 'SCF2File': SCF2File.c:152:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s.scfout",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from SCF2File.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCF2File.c:836:16: warning: 'count' may be used uninitialized in this function [-Wmaybe-uninitialized] i_vec[0] = count; ~~~~~~~~~^~~~~~~ SCF2File.c:289:39: note: 'count' was declared here int num,wan1,wan2,TNO1,TNO2,spin,Rn,count; ^~~~~ SCF2File.c:799:5: warning: 'fp' may be used uninitialized in this function [-Wmaybe-uninitialized] fwrite(d_vec,sizeof(double),10,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCF2File.c:39:9: note: 'fp' was declared here FILE *fp; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c mimic_sse.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Make_Comm_Worlds.c Make_Comm_Worlds.c: In function 'Make_Comm_Worlds': Make_Comm_Worlds.c:34:17: warning: unused variable 'myid1' [-Wunused-variable] int numprocs1,myid1; ^~~~~ Make_Comm_Worlds.c:34:7: warning: variable 'numprocs1' set but not used [-Wunused-but-set-variable] int numprocs1,myid1; ^~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Set_Allocate_Atom2CPU.c Set_Allocate_Atom2CPU.c:46: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] #pragma optimization_level 1 Set_Allocate_Atom2CPU.c: In function 'Allocation_Atoms_3D': Set_Allocate_Atom2CPU.c:53:27: warning: unused variable 'n0' [-Wunused-variable] int m,i,j,k,k0,Na,np,ID,n0; ^~ Set_Allocate_Atom2CPU.c: At top level: Set_Allocate_Atom2CPU.c:531: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] #pragma optimization_level 1 In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ Set_Allocate_Atom2CPU.c:20:13: warning: 'Output_Atom2CPU' declared 'static' but never defined [-Wunused-function] static void Output_Atom2CPU(); ^~~~~~~~~~~~~~~ In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Cutoff.c Set_Allocate_Atom2CPU.c: In function 'Set_Allocate_Atom2CPU': Set_Allocate_Atom2CPU.c:269:17: warning: 'k0' may be used uninitialized in this function [-Wmaybe-uninitialized] if ( (((k0+1)\n");fflush(stdout); ^~ TRAN_RestartFile.c:141:52: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_RestartFile.c:136:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ TRAN_RestartFile.c:133:13: warning: unused variable 'size' [-Wunused-variable] int size1,size; ^~~~ TRAN_RestartFile.c:130:18: warning: unused variable 'i2_vec' [-Wunused-variable] int i_vec[100],i2_vec[2]; ^~~~~~ TRAN_RestartFile.c: In function 'TRAN_RestartFile': TRAN_RestartFile.c:525:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ TRAN_RestartFile.c: In function 'TRAN_Input_HKS': TRAN_RestartFile.c:156:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(i_vec,sizeof(int),2,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:160:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(i_vec,sizeof(int),12,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:198:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(d_vec,sizeof(double),19+3+3*atomnum_t+1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:243:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(WhatSpecies_t, sizeof(int), atomnum_t+1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:246:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(Spe_Total_CNO_t, sizeof(int), SpeciesNum_t, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:249:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(Spe_Total_NO_t,sizeof(int),SpeciesNum_t,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:252:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(FNAN_t,sizeof(int),atomnum_t+1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:258:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(natn_t[i],sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:264:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(ncn_t[i],sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:284:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(ia_vec,sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:331:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(OLP_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:397:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(H_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:437:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(iHNL_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:479:13: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(DM_t[m][k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:488:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(dDen_Grid_t, sizeof(double), N,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:493:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(dVHart_Grid_t,sizeof(double), N,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreen.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std.c Generate_Wannier.c: In function 'Output_WF_Spread': Generate_Wannier.c:7940:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.wfinfo",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_Input_std.c: In function 'TRAN_Input_std': TRAN_Input_std.c:43:8: warning: unused variable 'buf' [-Wunused-variable] char buf[MAXBUF]; ^~~ TRAN_Input_std.c:38:9: warning: unused variable 'fp' [-Wunused-variable] FILE *fp; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap.c Generate_Wannier.c: In function 'Wannier_Interpolation': Generate_Wannier.c:9051:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.HWR",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 5 and 1003 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Generate_Wannier.c:9170:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.Wannier_Band",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 14 and 1012 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_Set_CentOverlap.c: In function 'TRAN_Set_CentOverlap': TRAN_Set_CentOverlap.c:115:19: warning: unused variable 'h0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap.c:115:16: warning: unused variable 's0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap.c:115:12: warning: unused variable 'tmp' [-Wunused-variable] double tmp,s0,h0; ^~~ TRAN_Set_CentOverlap.c:110:9: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN,GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:184:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:234:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:287:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreenLesser.c TRAN_Calc_CentGreenLesser.c: In function 'TRAN_Calc_CentGreenLesser': TRAN_Calc_CentGreenLesser.c:57:7: warning: unused variable 'side' [-Wunused-variable] int side; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std_Atoms.c TRAN_Input_std_Atoms.c: In function 'TRAN_Input_std_Atoms': TRAN_Input_std_Atoms.c:114:7: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("' or provide a declaration of 'memset' DFTD3vdW_init.c:23:1: +#include DFTD3vdW_init.c:33502:3: memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); ^~~~~~ DFTD3vdW_init.c:33502:33: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); ^ DFTD3vdW_init.c:33503:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( rcov_dftD, -1.0, sizeof( rcov_dftD) ); ^ DFTD3vdW_init.c:33504:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( r2r4_dftD, -1.0, sizeof( r2r4_dftD) ); ^ DFTD3vdW_init.c:33666:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); ^~ DFTD3vdW_init.c:33666:109: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); ^~~~~~ DFTD3vdW_init.c:33667:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); ^~ DFTD3vdW_init.c:33667:84: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); ^~~~~~ DFTD3vdW_init.c:35:13: warning: unused variable 'l' [-Wunused-variable] int i,j,k,l,iZ,jZ; ^ DFTD3vdW_init.c:34:19: warning: unused variable 'templen' [-Wunused-variable] double maxlentv,templen; ^~~~~~~ DFTD3vdW_init.c:34:10: warning: unused variable 'maxlentv' [-Wunused-variable] double maxlentv,templen; ^~~~~~~~ In file included from DFTD3vdW_init.c:20: DFTD3vdW_init.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ neb.c: In function 'Update_Coordinates': neb.c:1661:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileOPT,"%s%s.neb.opt",filepath,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1694:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileE,"%s%s.neb.ene",filepath,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from DFTD3vdW_init.c:20: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from DFTD3vdW_init.c:20: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ neb.c: In function 'neb': neb.c:947:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1000:21: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:1000:17: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:981:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:981:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:981:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1044:27: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1105:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*PN); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1108:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*PN); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:575:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:607:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:607:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:651:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:708:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*numprocs); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:711:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*numprocs); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:270:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:270:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:316:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:323:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:323:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:333:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:432:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,p); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:370:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1); ^~ neb.c:370:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,myworld1+1); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1115:29: warning: 'MPI_CommWD3' may be used uninitialized in this function [-Wmaybe-uninitialized] neb_run( argv,MPI_CommWD3[myworld3],myworld3+1+(h-1)*PN,neb_atom_coordinates, ^ neb.c:1251:7: warning: 'Comm_WOrld_StartID3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_WOrld_StartID3); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1252:7: warning: 'NPROCS_WD3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD3); ^~~~~~~~~~~~~~~~ neb.c:1253:7: warning: 'Comm_World3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World3); ^~~~~~~~~~~~~~~~~ neb.c:1254:7: warning: 'NPROCS_ID3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID3); ^~~~~~~~~~~~~~~~ neb.c:984:29: warning: 'MPI_CommWD2' may be used uninitialized in this function [-Wmaybe-uninitialized] neb_run( argv,MPI_CommWD2[myworld2],index_images,neb_atom_coordinates, ^ neb.c:1240:5: warning: 'Comm_World_StartID2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID2); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1241:5: warning: 'NPROCS_WD2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD2); ^~~~~~~~~~~~~~~~ neb.c:96:8: warning: 'Comm_World2' may be used uninitialized in this function [-Wmaybe-uninitialized] int *Comm_World2; ^~~~~~~~~~~ neb.c:1243:5: warning: 'NPROCS_ID2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID2); ^~~~~~~~~~~~~~~~ neb.c:473:2: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] MPI_Comm_free(&MPI_CommWD1[myworld1]); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:475:2: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID1); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:476:2: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD1); ^~~~~~~~~~~~~~~~ neb.c:477:2: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World1); ^~~~~~~~~~~~~~~~~ neb.c:478:2: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID1); ^~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_run.c In file included from neb_run.c:21: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from neb_run.c:21: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from neb_run.c:21: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ neb_run.c: In function 'neb_run': neb_run.c:73:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileMemory,"%s%s.memory%i",filepath,filename,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb_run.c:12: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_check.c In file included from neb_check.c:19: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from neb_check.c:19: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from neb_check.c:19: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c cellopt.c cellopt.c: In function 'cellopt': cellopt.c:32:7: warning: unused variable 'i_vec' [-Wunused-variable] int i_vec[40]; ^~~~~ cellopt.c:31:9: warning: unused variable 's_vec' [-Wunused-variable] char *s_vec[40]; ^~~~~ cellopt.c:30:11: warning: unused variable 'flag' [-Wunused-variable] int i,j,flag; ^~~~ cellopt.c:30:9: warning: unused variable 'j' [-Wunused-variable] int i,j,flag; ^ cellopt.c:30:7: warning: unused variable 'i' [-Wunused-variable] int i,j,flag; ^ cellopt.c: In function 'CellCub': cellopt.c:55:15: warning: unused variable 'fileDRC' [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:54:15: warning: unused variable 'fileE' [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:52:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] double tv0[4][4],Cell_Volume0; ^~~~~~~~~~~~ cellopt.c:49:48: warning: unused variable 'v1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:49:45: warning: unused variable 'v0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:49:36: warning: unused variable 'v_step' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~~~~ cellopt.c:49:32: warning: unused variable 'gf1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:49:28: warning: unused variable 'gf0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:47:21: warning: unused variable 'ID' [-Wunused-variable] int myid,numprocs,ID; ^~ cellopt.c:44:24: warning: unused variable 'po' [-Wunused-variable] int i,j,I,INFO,Gc_AN,po; ^~ cellopt.c: In function 'CellTet': cellopt.c:257:15: warning: unused variable 'fileDRC' [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:256:15: warning: unused variable 'fileE' [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:254:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] double tv0[4][4],Cell_Volume0; ^~~~~~~~~~~~ cellopt.c:252:48: warning: unused variable 'v1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:45: warning: unused variable 'v0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:43: warning: unused variable 'v' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^ cellopt.c:252:36: warning: unused variable 'v_step' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~~~~ cellopt.c:252:32: warning: unused variable 'gf1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:252:28: warning: unused variable 'gf0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:252:25: warning: unused variable 'gf' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:16: warning: unused variable 'len' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:249:21: warning: unused variable 'ID' [-Wunused-variable] int myid,numprocs,ID; ^~ cellopt.c:246:42: warning: unused variable 'po' [-Wunused-variable] int i,j,i1,i2,j1,j2,k1,k2,I,INFO,Gc_AN,po,Imin; ^~ In file included from cellopt.c:18: cellopt.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ cellopt.c:256:15: warning: 'fileE' defined but not used [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:257:15: warning: 'fileDRC' defined but not used [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:54:15: warning: 'fileE' defined but not used [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:55:15: warning: 'fileDRC' defined but not used [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ In file included from cellopt.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from cellopt.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ cellopt.c: In function 'CellTet': cellopt.c:537:9: warning: 'Imin' may be used uninitialized in this function [-Wmaybe-uninitialized] A = His_a[Imin]; ~~^~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Allocate_NC.c TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Cregion_NC': TRAN_Allocate_NC.c:53:8: warning: unused variable 'MP' [-Wunused-variable] int *MP; /* dummy */ ^~ TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Lead_Region_NC': TRAN_Allocate_NC.c:103:9: warning: unused variable 'k' [-Wunused-variable] int i,k,n2,iside,num[2]; ^ TRAN_Allocate_NC.c:102:8: warning: unused variable 'MP' [-Wunused-variable] int *MP; /* dummy */ ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_DFT_NC.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap_NC.c TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': TRAN_DFT_NC.c:173:24: warning: variable 'time5' set but not used [-Wunused-but-set-variable] double TStime,TEtime,time5; ^~~~~ TRAN_DFT_NC.c: In function 'TRAN_DFT_Original': TRAN_DFT_NC.c:571:18: warning: unused variable 'kRn' [-Wunused-variable] double co,si,kRn; ^~~ TRAN_DFT_NC.c:571:15: warning: unused variable 'si' [-Wunused-variable] double co,si,kRn; ^~ TRAN_DFT_NC.c:571:12: warning: unused variable 'co' [-Wunused-variable] double co,si,kRn; ^~ TRAN_DFT_NC.c:570:20: warning: unused variable 'Bnum' [-Wunused-variable] int itot0,Anum,Bnum; ^~~~ TRAN_DFT_NC.c:570:15: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] int itot0,Anum,Bnum; ^~~~ TRAN_DFT_NC.c:265:24: warning: variable 'l3' set but not used [-Wunused-but-set-variable] int i2,i3,k_op,l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c:265:21: warning: variable 'l2' set but not used [-Wunused-but-set-variable] int i2,i3,k_op,l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c: In function 'TRAN_DFT_Kdependent': TRAN_DFT_NC.c:1126:9: warning: variable 'l1' set but not used [-Wunused-but-set-variable] int l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c:918:11: warning: unused variable 'iw0' [-Wunused-variable] int Miw,iw0; ^~~ TRAN_DFT_NC.c:917:14: warning: unused variable 'ID' [-Wunused-variable] static int ID; ^~ TRAN_DFT_NC.c:913:7: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_DFT_NC.c:912:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ TRAN_DFT_NC.c:912:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ TRAN_DFT_NC.c:911:10: warning: unused variable 'dum' [-Wunused-variable] double dum; ^~~ TRAN_DFT_NC.c:903:19: warning: variable 'spinsize' set but not used [-Wunused-but-set-variable] int i,j,k,iside,spinsize; ^~~~~~~~ At top level: TRAN_DFT_NC.c:917:14: warning: 'ID' defined but not used [-Wunused-variable] static int ID; ^~ TRAN_Set_CentOverlap_NC.c: In function 'TRAN_Set_CentOverlap_NC': TRAN_Set_CentOverlap_NC.c:148:19: warning: unused variable 'h0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap_NC.c:148:16: warning: unused variable 's0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap_NC.c:148:12: warning: unused variable 'tmp' [-Wunused-variable] double tmp,s0,h0; ^~~ TRAN_Set_CentOverlap_NC.c:145:13: warning: unused variable 'k' [-Wunused-variable] int i,j,k,q,AN; ^ TRAN_Set_CentOverlap_NC.c:143:9: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN,GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:257:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:253:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:336:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:416:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:414:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap_NC.c:496:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:494:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap_NC.c:112:7: warning: unused variable 'k' [-Wunused-variable] int k; ^ TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': TRAN_DFT_NC.c:801:7: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] MPI_Comm_free(&MPI_CommWD1[myworld1]); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:289:13: note: 'MPI_CommWD1' was declared here MPI_Comm *MPI_CommWD1; ^~~~~~~~~~~ TRAN_DFT_NC.c:807:5: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID1); ^~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:288:8: note: 'Comm_World_StartID1' was declared here int *Comm_World_StartID1; ^~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:806:5: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD1); ^~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:287:8: note: 'NPROCS_WD1' was declared here int *NPROCS_WD1; ^~~~~~~~~~ TRAN_DFT_NC.c:805:5: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World1); ^~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:286:8: note: 'Comm_World1' was declared here int *Comm_World1; ^~~~~~~~~~~ TRAN_DFT_NC.c:804:5: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID1); ^~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:285:8: note: 'NPROCS_ID1' was declared here int *NPROCS_ID1; ^~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_SurfOverlap_NC.c TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': TRAN_Set_SurfOverlap_NC.c:67:8: warning: unused variable 'msg' [-Wunused-variable] char msg[100]; ^~~ TRAN_Set_SurfOverlap_NC.c:64:17: warning: unused variable 'epscutoff' [-Wunused-variable] static double epscutoff=1.0e-8; ^~~~~~~~~ TRAN_Set_SurfOverlap_NC.c:62:12: warning: unused variable 'h' [-Wunused-variable] double s,h[10]; ^ TRAN_Set_SurfOverlap_NC.c:62:10: warning: unused variable 's' [-Wunused-variable] double s,h[10]; ^ TRAN_Set_SurfOverlap_NC.c:56:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ At top level: TRAN_Set_SurfOverlap_NC.c:64:17: warning: 'epscutoff' defined but not used [-Wunused-variable] static double epscutoff=1.0e-8; ^~~~~~~~~ TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': TRAN_Set_SurfOverlap_NC.c:87:3: warning: 'iside' may be used uninitialized in this function [-Wmaybe-uninitialized] TRAN_Set_MP(1, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, MP); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_Set_SurfOverlap_NC.c:172:10: warning: 'direction' may be used uninitialized in this function [-Wmaybe-uninitialized] if (l1==direction) { ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_OneTransmission.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis.c TRAN_Main_Analysis.c: In function 'TRAN_Main_Analysis': TRAN_Main_Analysis.c:713:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); ^~ TRAN_Main_Analysis.c:713:59: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:872:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:872:62: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:928:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:928:56: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:942:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:942:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:952:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:952:60: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:973:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:973:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:983:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); ^~ TRAN_Main_Analysis.c:983:66: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:1062:70: warning: statement with no effect [-Wunused-value] if (TRAN_Channel_Nenergy * TRAN_Channel_Nkpoint <= 0) TRAN_Channel == 0; ~~~~~~~~~~~~~^~~~ TRAN_Main_Analysis.c:429:34: warning: variable 'k_op' set but not used [-Wunused-but-set-variable] int kloop0,kloop,S_knum,E_knum,k_op; ^~~~ TRAN_Main_Analysis.c:428:28: warning: unused variable 'Hwan' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:23: warning: unused variable 'Cwan' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:18: warning: unused variable 'tno1' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:13: warning: unused variable 'tno0' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:427:18: warning: unused variable 'Gh_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~~ TRAN_Main_Analysis.c:427:13: warning: unused variable 'h_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~ TRAN_Main_Analysis.c:427:7: warning: unused variable 'Gc_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~~ TRAN_Main_Analysis.c: In function 'MTRAN_Read_Tran_HS': TRAN_Main_Analysis.c:1409:13: warning: unused variable 'spin' [-Wunused-variable] int iside,spin; ^~~~ TRAN_Main_Analysis.c: In function 'MTRAN_Transmission': TRAN_Main_Analysis.c:2266:14: warning: unused variable 'status' [-Wunused-variable] MPI_Status status; ^~~~~~ TRAN_Main_Analysis.c:2265:9: warning: unused variable 'j' [-Wunused-variable] int i,j; ^ TRAN_Main_Analysis.c:2261:7: warning: unused variable 'tag' [-Wunused-variable] int tag=99; ^~~ TRAN_Main_Analysis.c: In function 'MTRAN_Current': TRAN_Main_Analysis.c:2487:14: warning: unused variable 'status' [-Wunused-variable] MPI_Status status; ^~~~~~ TRAN_Main_Analysis.c:2486:9: warning: unused variable 'j' [-Wunused-variable] int i,j; ^ TRAN_Main_Analysis.c:2482:7: warning: unused variable 'tag' [-Wunused-variable] int tag=99; ^~~ TRAN_Main_Analysis.c:2481:7: warning: unused variable 'ID' [-Wunused-variable] int ID; ^~ TRAN_Main_Analysis.c: In function 'MTRAN_Output_Transmission': TRAN_Main_Analysis.c:2703:10: warning: unused variable 'k' [-Wunused-variable] int iw,k; ^ TRAN_Main_Analysis.c: In function 'MTRAN_Output_Current': TRAN_Main_Analysis.c:2811:12: warning: unused variable 'w' [-Wunused-variable] dcomplex w; ^ TRAN_Main_Analysis.c:2808:7: warning: unused variable 'iw' [-Wunused-variable] int iw,i2,i3; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis_NC.c TRAN_Main_Analysis.c: In function 'MTRAN_Input': TRAN_Main_Analysis.c:3315:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp = input_find("= tmp_threshold){ ^ NBO_Krylov.c:8643:11: note: 'tmp_threshold' was declared here double tmp_threshold,sum; ^~~~~~~~~~~~~ NBO_Krylov.c:1139:23: warning: 'kp' may be used uninitialized in this function [-Wmaybe-uninitialized] int jc, jp, kc, kg, kp; ^~ NBO_Krylov.c:1139:11: warning: 'jp' may be used uninitialized in this function [-Wmaybe-uninitialized] int jc, jp, kc, kg, kp; ^~ NBO_Krylov.c:1127:9: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c exx.c: In function 'EXX_New': exx.c:138:9: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] nep = EXX_Index_EP(natom, nshell_ep, self->atom_rc, self->atom_v, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, rc_cut, NULL, NULL, NULL); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx.c:136:9: warning: 'nshell_op' may be used uninitialized in this function [-Wmaybe-uninitialized] nop = EXX_Index_OP(natom, nshell_op, self->atom_rc, self->atom_v, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, NULL, NULL, NULL); ~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_index.o exx_index.c exx_index.c: In function 'EXX_Index_Cmp_OP': exx_index.c:91:25: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int ncd_op, ncell_op, ic0_op; ^~~~~~ exx_index.c: In function 'EXX_Index_OP': exx_index.c:331:47: warning: unused variable 'z' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:44: warning: unused variable 'y' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:41: warning: unused variable 'x' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:34: warning: unused variable 'cc' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^~ exx_index.c: In function 'EXX_Index_EQ': exx_index.c:418:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:418:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:414:53: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int neq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c: In function 'EXX_Index_EP': exx_index.c:561:36: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nshell_op, ncd_op, ncell_op, ic0_op, ncd, ncell, iflag, nep; ^~~~~~ exx_index.c: In function 'EXX_Index_NQ_Full': exx_index.c:690:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:690:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:686:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c:685:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; ^~~ exx_index.c: In function 'EXX_Index_NQ_Reduced': exx_index.c:802:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:802:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:798:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c:797:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step1.o exx_step1.c exx_step1.c: In function 'EXX_Step1': exx_step1.c:63:14: warning: unused variable 'mpistat' [-Wunused-variable] MPI_Status mpistat; ^~~~~~~ exx_step1.c:55:16: warning: unused variable 'nq_sig' [-Wunused-variable] int nq_full, nq_sig; ^~~~~~ exx_step1.c:55:7: warning: unused variable 'nq_full' [-Wunused-variable] int nq_full, nq_sig; ^~~~~~~ exx_step1.c:39:16: warning: unused variable 'z' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:39:13: warning: unused variable 'y' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:39:10: warning: unused variable 'x' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:33:10: warning: unused variable 'j' [-Wunused-variable] int i, j; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step2.o exx_step2.c exx_step2.c: In function 'step2_core': exx_step2.c:116:27: warning: unused variable 'glY' [-Wunused-variable] double *mm_A, *mul_gc, *glY; ^~~ exx_step2.c:116:11: warning: unused variable 'mm_A' [-Wunused-variable] double *mm_A, *mul_gc, *glY; ^~~~ exx_step2.c:113:22: warning: unused variable 'X' [-Wunused-variable] double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; ^ exx_step2.c:113:10: warning: unused variable 'I4' [-Wunused-variable] double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; ^~ exx_step2.c:108:17: warning: unused variable 'nrn0' [-Wunused-variable] int nrn, irn, nrn0; ^~~~ exx_step2.c:102:34: warning: unused variable 'cnt3' [-Wunused-variable] unsigned long long cnt1, cnt2, cnt3; ^~~~ exx_step2.c:100:16: warning: variable 'thresh' set but not used [-Wunused-but-set-variable] double rmin, thresh; ^~~~~~ exx_step2.c:95:17: warning: unused variable 'glf2_max' [-Wunused-variable] const double *glf2_max; ^~~~~~~~ exx_step2.c:94:17: warning: unused variable 'glf1_max' [-Wunused-variable] const double *glf1_max; ^~~~~~~~ exx_step2.c:93:22: warning: unused variable 'ip2' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:17: warning: unused variable 'ip1' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:12: warning: unused variable 'np2' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:7: warning: unused variable 'np1' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:87:22: warning: unused variable 'ngrid' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~~ exx_step2.c:87:7: warning: unused variable 'lmax' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~ exx_step2.c:74:12: warning: variable 'natom' set but not used [-Wunused-but-set-variable] int nop, natom, nshop, nshep; ^~~~~ exx_step2.c:74:7: warning: variable 'nop' set but not used [-Wunused-but-set-variable] int nop, natom, nshop, nshep; ^~~ exx_step2.c:62:16: warning: unused variable 'j' [-Wunused-variable] int i, k, f, j; ^ exx_step2.c:62:10: warning: unused variable 'k' [-Wunused-variable] int i, k, f, j; ^ exx_step2.c: In function 'EXX_Step2': exx_step2.c:355:41: warning: unused variable 'nd' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~ exx_step2.c:355:34: warning: unused variable 'ndglf' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~~ exx_step2.c:340:13: warning: unused variable 'f' [-Wunused-variable] int i, k, f, iop1, iop2, nop; ^ exx_step2.c:340:10: warning: unused variable 'k' [-Wunused-variable] int i, k, f, iop1, iop2, nop; ^ exx_step2.c: In function 'step2_core': exx_step2.c:333:13: warning: 'cnt2' may be used uninitialized in this function [-Wmaybe-uninitialized] *out_cnt2 = cnt2; ~~~~~~~~~~^~~~~~ exx_step2.c:332:13: warning: 'cnt1' may be used uninitialized in this function [-Wmaybe-uninitialized] *out_cnt1 = cnt1; ~~~~~~~~~~^~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_overlap.o exx_file_overlap.c exx_file_overlap.c: In function 'EXX_File_Overlap_Write': exx_file_overlap.c:28:22: warning: unused variable 'nd1' [-Wunused-variable] int myrank, nproc, nd1, iop; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_eri.o exx_file_eri.c exx_file_eri.c: In function 'EXX_File_ERI_Create': exx_file_eri.c:35:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Write': exx_file_eri.c:65:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c:62:17: warning: unused variable 'stat' [-Wunused-variable] int neri, nr, stat; ^~~~ exx_file_eri.c: In function 'EXX_File_ERI_Read_NRecord': exx_file_eri.c:111:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Read_Data_Head': exx_file_eri.c:139:14: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t cb, sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Read': exx_file_eri.c:200:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz, cb; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_interface_openmx.o exx_interface_openmx.c exx_interface_openmx.c: In function 'EXX_OP2EP_Cluster': exx_interface_openmx.c:643:19: warning: variable 'nep' set but not used [-Wunused-but-set-variable] int i, j, k, l, nep; ^~~ exx_interface_openmx.c: In function 'EXX_Fock_Cluster': exx_interface_openmx.c:765:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:764:20: warning: unused variable 'iproc' [-Wunused-variable] int nproc, myid, iproc; ^~~~~ exx_interface_openmx.c:758:45: warning: variable 'tnoB' set but not used [-Wunused-but-set-variable] int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; ^~~~ exx_interface_openmx.c:758:20: warning: variable 'tnoA' set but not used [-Wunused-but-set-variable] int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; ^~~~ exx_interface_openmx.c:753:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:753:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:746:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:746:24: warning: unused variable 'irn' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:746:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^ exx_interface_openmx.c: In function 'EXX_Fock_Band': exx_interface_openmx.c:1047:36: warning: variable 'si2' set but not used [-Wunused-but-set-variable] double kRn, kRmp, co1, si1, co2, si2; ^~~ exx_interface_openmx.c:1047:31: warning: variable 'co2' set but not used [-Wunused-but-set-variable] double kRn, kRmp, co1, si1, co2, si2; ^~~ exx_interface_openmx.c:1043:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:1028:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1028:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1021:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:1021:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^ exx_interface_openmx.c: In function 'EXX_Energy_Band': exx_interface_openmx.c:1237:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:1227:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1227:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1223:63: warning: variable 'icell2' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; ^~~~~~ exx_interface_openmx.c:1223:55: warning: variable 'icell1' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; ^~~~~~ exx_interface_openmx.c:1221:26: warning: variable 'Bnum' set but not used [-Wunused-but-set-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~ exx_interface_openmx.c:1221:19: warning: unused variable 'GB_AN' [-Wunused-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~~ exx_interface_openmx.c:1221:13: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~ exx_interface_openmx.c:1221:7: warning: unused variable 'GA_AN' [-Wunused-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~~ exx_interface_openmx.c:1219:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep, spin; ^~~ exx_interface_openmx.c:1219:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep, spin; ^ exx_interface_openmx.c:1218:22: warning: unused variable 'iproc' [-Wunused-variable] int myrank, nproc, iproc; ^~~~~ In file included from exx_interface_openmx.c:10: exx_interface_openmx.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_interface_openmx.c:10: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_interface_openmx.c:10: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_debug.o exx_debug.c exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': exx_interface_openmx.c:256:11: warning: 'rc_cut' may be used uninitialized in this function [-Wmaybe-uninitialized] g_exx = EXX_New(natom, atom_v, atom_sp, nspec, spec_rc, spec_nb, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, w_scr, rc_cut, system_type, g_exx_cachedir); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx_interface_openmx.c:256:11: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] exx_debug.c: In function 'EXX_Debug_Copy_DM': exx_debug.c:22:20: warning: unused variable 'diff' [-Wunused-variable] double dm1, dm2, diff; ^~~~ exx_debug.c:22:15: warning: unused variable 'dm2' [-Wunused-variable] double dm1, dm2, diff; ^~~ exx_debug.c:22:10: warning: unused variable 'dm1' [-Wunused-variable] double dm1, dm2, diff; ^~~ exx_debug.c:20:17: warning: unused variable 'iatm' [-Wunused-variable] int iep, nep, iatm, nb, nb1, nb2, nbmax; ^~~~ exx_debug.c:18:34: warning: unused variable 'iproc' [-Wunused-variable] int spin, i, j, myrank, nproc, iproc, ib; ^~~~~ exx_debug.c: In function 'EXX_Debug_Check_DM': exx_debug.c:191:12: warning: unused variable 'ia2' [-Wunused-variable] int ia1, ia2, l1, l2, l3, iep, Rn; ^~~ exx_debug.c:191:7: warning: unused variable 'ia1' [-Wunused-variable] int ia1, ia2, l1, l2, l3, iep, Rn; ^~~ exx_debug.c:189:33: warning: unused variable 'Anum' [-Wunused-variable] int i, j, spin, MA_AN, GA_AN, Anum, LB_AN, GB_AN; ^~~~ In file included from exx_debug.c:4: exx_debug.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_debug.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_debug.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ exx_debug.c: In function 'EXX_Initial_DM': exx_debug.c:137:14: warning: 'spin' may be used uninitialized in this function [-Wmaybe-uninitialized] exx_CDM[spin][iep][i][i].r = den; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.c In file included from exx_xc.c:11: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_xc.c:11: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_xc.c:11: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_rhox.o exx_rhox.c exx_rhox.c: In function 'EXX_Output_DM': exx_rhox.c:21:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_rhox.c:16:38: warning: unused variable 'icell' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:16:31: warning: unused variable 'iatm2' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:16:24: warning: unused variable 'iatm1' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:15:15: warning: unused variable 'nproc' [-Wunused-variable] int myrank, nproc; ^~~~~ exx_rhox.c:15:7: warning: unused variable 'myrank' [-Wunused-variable] int myrank, nproc; ^~~~~~ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:92:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_rhox.c:87:38: warning: unused variable 'icell' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:87:31: warning: unused variable 'iatm2' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:87:24: warning: unused variable 'iatm1' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ In file included from exx_rhox.c:7: exx_rhox.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:163:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(&exx_DM[spin][iep][i][j].r, sizeof(double), 1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx_rhox.c:164:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(&exx_DM[spin][iep][i][j].i, sizeof(double), 1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from exx_rhox.c:7: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_rhox.c:7: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri.o liberi-091216/source/eri.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_ll.o liberi-091216/source/eri_ll.c liberi-091216/source/eri.c: In function 'ERI_Overlap': liberi-091216/source/eri.c:133:43: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^~~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:532:17: note: expected 'const double **' but argument is of type 'double **' const double *da1[3], ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:133:56: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^~~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:534:17: note: expected 'const double **' but argument is of type 'double **' const double *da2[3], ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:45:26: warning: unused variable 'j' [-Wunused-variable] int ngrid, lmax, jmax, j; ^ liberi-091216/source/eri.c:45:20: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] int ngrid, lmax, jmax, j; ^~~~ liberi-091216/source/eri.c:45:7: warning: variable 'ngrid' set but not used [-Wunused-but-set-variable] int ngrid, lmax, jmax, j; ^~~~~ liberi-091216/source/eri.c: In function 'ERI_Integral': liberi-091216/source/eri.c:228:35: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:574:17: note: expected 'double (*)[3][2]' but argument is of type 'double *' double dI4[4][3][2], ~~~~~~~~~~~~~~^~~~~~~~~~~~ liberi-091216/source/eri.c:228:50: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:577:17: note: expected 'const double **' but argument is of type 'double **' const double *dF1[3], /* (IN) Overlap matrix */ ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:228:56: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:578:17: note: expected 'const double **' but argument is of type 'double **' const double *dF2[3], /* (IN) */ ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:191:23: warning: unused variable 'clk3' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c:191:17: warning: unused variable 'clk2' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c:191:11: warning: unused variable 'clk1' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c: In function 'orbital_T': liberi-091216/source/eri.c:268:17: warning: variable 'kmesh' set but not used [-Wunused-but-set-variable] const double *kmesh; ^~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Required_Size': liberi-091216/source/eri_ll.c:210:17: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] int nq, type, jmax; ^~~~ At top level: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': liberi-091216/source/eri_ll.c:597:26: warning: variable 'm1' set but not used [-Wunused-but-set-variable] int j, j1, j2, ir, l1, m1, l2, m2; ^~ liberi-091216/source/eri.c:330:15: warning: 'orbital_r' defined but not used [-Wunused-function] static double orbital_r( ^~~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': liberi-091216/source/eri_ll.c:755:29: warning: variable 'm1' set but not used [-Wunused-but-set-variable] int i, j, ir, j1, j2, l1, m1, l2, m2; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1033:14: warning: unused variable 'j2m' [-Wunused-variable] const int *j2m = g_itbl_j2m; ^~~ liberi-091216/source/eri_ll.c:1032:14: warning: unused variable 'j2l' [-Wunused-variable] const int *j2l = g_itbl_j2l; ^~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': liberi-091216/source/eri_ll.c:1178:49: warning: variable 'm' set but not used [-Wunused-but-set-variable] int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; ^ liberi-091216/source/eri_ll.c:1178:46: warning: variable 'l' set but not used [-Wunused-but-set-variable] int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': liberi-091216/source/eri_ll.c:1672:18: warning: unused variable 'gnt_r' [-Wunused-variable] double k, gnt, gnt_r[2], sum[2], FG[2], int1[2], sum2[2]; ^~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_PrejY': liberi-091216/source/eri_ll.c:2165:13: warning: unused variable 'z' [-Wunused-variable] double k, z; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post': liberi-091216/source/eri_ll.c:2316:15: warning: unused variable 'sh' [-Wunused-variable] double gnt, sh, sum; ^~ liberi-091216/source/eri_ll.c:2315:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2315:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2314:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post2': liberi-091216/source/eri_ll.c:2413:15: warning: unused variable 'sh' [-Wunused-variable] double gnt, sh, sum; ^~ liberi-091216/source/eri_ll.c:2412:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2412:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2411:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_X': liberi-091216/source/eri_ll.c:2488:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2488:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2488:7: warning: unused variable 'iR' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2487:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_sf.o liberi-091216/source/eri_sf.c liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Alpha': liberi-091216/source/eri_ll.c:375:32: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndalp + jmax); ~~~~~~~^~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Overlap': liberi-091216/source/eri_ll.c:395:30: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndp + jmax0); ~~~~~^~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_GLF': liberi-091216/source/eri_ll.c:415:32: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndglf + jmax0); ~~~~~~~^~~~~~~~ liberi-091216/source/eri_sf.c: In function 'sph_bessel_drec': liberi-091216/source/eri_sf.c:214:39: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] double j0, j1, sf, tmp, si, co, ix, ix2, tsb[1024], huge; ^~~ liberi-091216/source/eri_sf.c: In function 'ERI_Gaunt': liberi-091216/source/eri_sf.c:529:10: warning: unused variable 'result' [-Wunused-variable] double result, cg1, cg2; ^~~~~~ liberi-091216/source/eri_sf.c:528:28: warning: unused variable 'tmp3' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:22: warning: unused variable 'tmp2' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:16: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:10: warning: unused variable 'tmp0' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ At top level: liberi-091216/source/eri_sf.c:114:13: warning: 'ERI_RCSH_Coeff_Inverse' defined but not used [-Wunused-function] static void ERI_RCSH_Coeff_Inverse(int m, double c[2], double d[2]) ^~~~~~~~~~~~~~~~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': liberi-091216/source/eri_ll.c:604:7: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndalp; ^~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': liberi-091216/source/eri_ll.c:770:7: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndalp; ^~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_interpolate.o liberi-091216/source/eri_interpolate.c liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1071:14: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1035:7: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndp, ndalp; ^~~ liberi-091216/source/eri_interpolate.c: In function 'extrapolate': liberi-091216/source/eri_interpolate.c:297:10: warning: variable 'c' set but not used [-Wunused-but-set-variable] double c; ^ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': liberi-091216/source/eri_ll.c:1220:18: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1185:7: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndp, ndalp; ^~~ liberi-091216/source/eri_ll.c: In function 'ERI_Transform_Overlap': liberi-091216/source/eri_ll.c:1492:12: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] pmax = &P[ndp]; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_gtbl.o liberi-091216/source/eri_gtbl.c liberi-091216/source/eri_ll.c: In function 'ERI_GL_Interpolate': liberi-091216/source/eri_ll.c:1594:16: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] glfmax = &glF[ndglf]; ^ liberi-091216/source/eri_ll.c:1595:14: warning: 'ndf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax = &F[ndf]; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': liberi-091216/source/eri_ll.c:1721:14: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ liberi-091216/source/eri_gtbl.c: In function 'gtbl_nmax': liberi-091216/source/eri_gtbl.c:72:36: warning: unused variable 'j2' [-Wunused-variable] int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; ^~ liberi-091216/source/eri_gtbl.c:72:24: warning: unused variable 'j1' [-Wunused-variable] int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/eri_sbt.o liberi-091216/source/sbt/eri_sbt.c liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_d': liberi-091216/source/eri_ll.c:1938:14: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_fsbt.o liberi-091216/source/sbt/log/eri_fsbt.c liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Input': liberi-091216/source/sbt/log/eri_fsbt.c:255:17: warning: unused variable 'Mmesh' [-Wunused-variable] fftw_complex *Mmesh = ptr->M; ^~~~~ liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Output': liberi-091216/source/sbt/log/eri_fsbt.c:286:10: warning: unused variable 'rho' [-Wunused-variable] double rho, kap, t, p, c, s, e; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_logfsbt.o liberi-091216/source/sbt/log/eri_logfsbt.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/linear/eri_linfsbt.o liberi-091216/source/sbt/linear/eri_linfsbt.c liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'segment_cubic': liberi-091216/source/sbt/linear/eri_linfsbt.c:294:53: warning: unused variable 'c3i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:48: warning: unused variable 'c3r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:43: warning: unused variable 'c2i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:38: warning: unused variable 'c2r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:33: warning: unused variable 'c1i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:28: warning: unused variable 'c1r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:23: warning: unused variable 'c0i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:18: warning: unused variable 'c0r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:14: warning: unused variable 'dy' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:10: warning: unused variable 'dx' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_twoway_new': liberi-091216/source/sbt/linear/eri_linfsbt.c:454:40: warning: unused variable 'dn7' [-Wunused-variable] double dn1, dn2, dn3, dn4, dn5, dn6, dn7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_upward_new': liberi-091216/source/sbt/linear/eri_linfsbt.c:602:40: warning: unused variable 'dn7' [-Wunused-variable] double dn1, dn2, dn3, dn4, dn5, dn6, dn7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:600:13: warning: unused variable 'j' [-Wunused-variable] int n, i, j; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'calculate_gamma': liberi-091216/source/sbt/linear/eri_linfsbt.c:793:42: warning: unused variable 'g7' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:38: warning: unused variable 'g6' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:34: warning: unused variable 'g5' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:30: warning: unused variable 'g4' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:26: warning: unused variable 'g3' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:22: warning: unused variable 'g2' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:17: warning: unused variable 'tmp' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:10: warning: unused variable 'x' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_switch': liberi-091216/source/sbt/linear/eri_linfsbt.c:941:17: warning: unused variable 'iodd' [-Wunused-variable] int n, ieven, iodd; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:941:10: warning: unused variable 'ieven' [-Wunused-variable] int n, ieven, iodd; ^~~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:941:7: warning: unused variable 'n' [-Wunused-variable] int n, ieven, iodd; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_in': liberi-091216/source/sbt/linear/eri_linfsbt.c:961:7: warning: unused variable 'i' [-Wunused-variable] int i; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_out': liberi-091216/source/sbt/linear/eri_linfsbt.c:999:22: warning: unused variable 'twon' [-Wunused-variable] double fact, twop, twon; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:999:16: warning: unused variable 'twop' [-Wunused-variable] double fact, twop, twon; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:999:10: warning: unused variable 'fact' [-Wunused-variable] double fact, twop, twon; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -o DosMain.o -c DosMain.c DosMain.c: In function 'Dos_Histgram': DosMain.c:372:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Dos_Gaussian': DosMain.c:487:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'DosDC_Gaussian': DosMain.c:667:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:660:16: warning: unused variable 'k' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^ DosMain.c:660:14: warning: unused variable 'j' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^ DosMain.c: In function 'Dos_NEGF': DosMain.c:839:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:832:18: warning: unused variable 'factor' [-Wunused-variable] double eg,x,xa,factor,wval; ^~~~~~ DosMain.c:832:15: warning: unused variable 'xa' [-Wunused-variable] double eg,x,xa,factor,wval; ^~ DosMain.c:832:13: warning: unused variable 'x' [-Wunused-variable] double eg,x,xa,factor,wval; ^ DosMain.c:832:10: warning: unused variable 'eg' [-Wunused-variable] double eg,x,xa,factor,wval; ^~ DosMain.c:830:22: warning: unused variable 'iecenter' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^~~~~~~~ DosMain.c:828:7: warning: unused variable 'iewidth' [-Wunused-variable] int iewidth,ie; ^~~~~~~ DosMain.c:827:10: warning: unused variable 'pi2' [-Wunused-variable] double pi2; ^~~ DosMain.c: In function 'Dos_Tetrahedron': DosMain.c:986:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Spectra_Gaussian': DosMain.c:1179:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:1175:28: warning: unused variable 'dE' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~ DosMain.c:1175:20: warning: unused variable 'MulP' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~~~ DosMain.c: In function 'SpectraDC_Gaussian': DosMain.c:1537:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:1528:14: warning: unused variable 'i_Dos' [-Wunused-variable] int N_Dos, i_Dos[10]; ^~~~~ DosMain.c:1528:7: warning: unused variable 'N_Dos' [-Wunused-variable] int N_Dos, i_Dos[10]; ^~~~~ DosMain.c:1526:15: warning: unused variable 'rval' [-Wunused-variable] double eg,x,rval,xa,tmp1; ^~~~ DosMain.c:1524:16: warning: unused variable 'k' [-Wunused-variable] int i,spin,j,k; ^ DosMain.c:1524:14: warning: unused variable 'j' [-Wunused-variable] int i,spin,j,k; ^ DosMain.c: In function 'Spectra_Tetrahedron': DosMain.c:1854:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Spectra_NEGF': DosMain.c:2317:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:2313:28: warning: unused variable 'dE' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~ DosMain.c:2313:20: warning: unused variable 'MulP' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~~~ DosMain.c:2310:19: warning: unused variable 'iecenter' [-Wunused-variable] int iewidth,ie,iecenter; ^~~~~~~~ DosMain.c:2310:8: warning: unused variable 'iewidth' [-Wunused-variable] int iewidth,ie,iecenter; ^~~~~~~ DosMain.c:2309:14: warning: unused variable 'factor' [-Wunused-variable] double pi2,factor; ^~~~~~ DosMain.c:2309:10: warning: unused variable 'pi2' [-Wunused-variable] double pi2,factor; ^~~ DosMain.c:2306:20: warning: unused variable 'xa' [-Wunused-variable] double eg,x,rval,xa; ^~ DosMain.c:2306:13: warning: unused variable 'x' [-Wunused-variable] double eg,x,rval,xa; ^ DosMain.c:2306:10: warning: unused variable 'eg' [-Wunused-variable] double eg,x,rval,xa; ^~ DosMain.c: In function 'input_file_eg': DosMain.c:2699:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEps calculate Voronoi charges\n");fflush(stdout); ^~ Voronoi_Charge.c:52:80: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n calculate Voronoi charges\n");fflush(stdout); ^~~~~~ Voronoi_Charge.c:46:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ Voronoi_Charge.c:43:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ Voronoi_Charge.c:42:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ Voronoi_Charge.c:40:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ Voronoi_Charge.c:37:21: warning: unused variable 'tag' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~~ Voronoi_Charge.c:26:25: warning: unused variable 'fw' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:22: warning: unused variable 'dz' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:19: warning: unused variable 'dy' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:16: warning: unused variable 'dx' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:25:24: warning: unused variable 'Nh' [-Wunused-variable] int Cwan,GNc,GRc,Nog,Nh,MN,spin; ^~ Voronoi_Charge.c:25:7: warning: variable 'Cwan' set but not used [-Wunused-but-set-variable] int Cwan,GNc,GRc,Nog,Nh,MN,spin; ^~~~ Voronoi_Charge.c:24:30: warning: unused variable 'Gh_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~~ Voronoi_Charge.c:24:25: warning: unused variable 'h_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~ Voronoi_Charge.c:24:19: warning: unused variable 'Mh_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~~ Voronoi_Charge.c:23:10: warning: variable 'time0' set but not used [-Wunused-but-set-variable] double time0; ^~~~~ In file included from Voronoi_Charge.c:16: Voronoi_Charge.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Voronoi_Charge.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Voronoi_Charge.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Voronoi_Charge.c: In function 'Voronoi_Charge': Voronoi_Charge.c:221:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_VC,"%s%s.VC",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Voronoi_Charge.c:12: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Voronoi_Orbital_Moment.c Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': Voronoi_Orbital_Moment.c:59:3: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); ^~ Voronoi_Orbital_Moment.c:59:95: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); ^~~~~~ Voronoi_Orbital_Moment.c:38:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ Voronoi_Orbital_Moment.c:37:8: warning: unused variable 'file_VOM' [-Wunused-variable] char file_VOM[YOUSO10]; ^~~~~~~~ Voronoi_Orbital_Moment.c:36:9: warning: unused variable 'fp_VOM' [-Wunused-variable] FILE *fp_VOM; ^~~~~~ Voronoi_Orbital_Moment.c:34:19: warning: variable 'MR_AN' set but not used [-Wunused-but-set-variable] int hR_AN,hL_AN,MR_AN,ML_AN,kl,m,GL_AN,GR_AN; ^~~~~ Voronoi_Orbital_Moment.c: In function 'Orbitals_on_Grid': Voronoi_Orbital_Moment.c:686:32: warning: variable 'Rmin' set but not used [-Wunused-but-set-variable] double siQ,coQ,siP,coP,Q,P,R,Rmin; ^~~~ Voronoi_Orbital_Moment.c:683:20: warning: unused variable 'i1' [-Wunused-variable] int i,L0,Mul0,M0,i1,L; ^~ Voronoi_Orbital_Moment.c:683:7: warning: unused variable 'i' [-Wunused-variable] int i,L0,Mul0,M0,i1,L; ^ In file included from Voronoi_Orbital_Moment.c:18: Voronoi_Orbital_Moment.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Voronoi_Orbital_Moment.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Voronoi_Orbital_Moment.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': Voronoi_Orbital_Moment.c:379:2: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^~~~~~~~~~~~~~~ Set_ProExpn_VNA.c: In function 'Set_VNA2._omp_fn.4': Set_ProExpn_VNA.c:2866:14: warning: 'vsbi' may be used uninitialized in this function [-Wmaybe-uninitialized] tsb[n+1] = vsbi; ~~~~~~~~~^~~~~~ Set_ProExpn_VNA.c:2815:30: note: 'vsbi' was declared here double invx,vsb0,vsb1,vsb2,vsbi; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Fuzzy_Weight.c Fuzzy_Weight.c: In function 'Fuzzy_Weight': Fuzzy_Weight.c:28:9: warning: unused variable 'j' [-Wunused-variable] int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; ^ Fuzzy_Weight.c:28:7: warning: unused variable 'i' [-Wunused-variable] int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; ^ Fuzzy_Weight.c: In function 'Smear': Fuzzy_Weight.c:98:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ Fuzzy_Weight.c:98:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ In file included from Fuzzy_Weight.c:17: Fuzzy_Weight.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Fuzzy_Weight.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Fuzzy_Weight.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c dampingF.c dampingF.c: In function 'dampingF': dampingF.c:23:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:23:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:23:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:22:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ dampingF.c:22:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ dampingF.c:22:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from dampingF.c:16: dampingF.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from dampingF.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from dampingF.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c deri_dampingF.c deri_dampingF.c: In function 'deri_dampingF': deri_dampingF.c:26:22: warning: variable 'r5' set but not used [-Wunused-but-set-variable] double r0,r2,r3,r4,r5,f; ^~ deri_dampingF.c:24:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:24:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:24:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:23:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ deri_dampingF.c:23:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ deri_dampingF.c:23:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from deri_dampingF.c:17: deri_dampingF.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from deri_dampingF.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from deri_dampingF.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Spherical_Bessel.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout.c Spherical_Bessel.c: In function 'Spherical_Bessel': Spherical_Bessel.c:27:40: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:27:20: warning: unused variable 'j1p' [-Wunused-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:27:16: warning: unused variable 'j0p' [-Wunused-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:24:16: warning: unused variable 'p' [-Wunused-variable] int m,n,nmax,p; ^ In file included from Spherical_Bessel.c:16: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Spherical_Bessel.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout.c: In function 'iterout': iterout.c:26:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ iterout.c:21:43: warning: unused variable 'zido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:38: warning: unused variable 'yido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:33: warning: unused variable 'xido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:30: warning: unused variable 'dz' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:27: warning: unused variable 'dy' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:24: warning: unused variable 'dx' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:21: warning: unused variable 'aa' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:13: warning: unused variable 'itermax' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~~~~ iterout.c:21:10: warning: unused variable 'dt' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ In file included from iterout.c:16: iterout.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from iterout.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from iterout.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout.c: In function 'iterout': iterout.c:170:23: warning: '__builtin___sprintf_chk' may write a terminating nul past the end of the destination [-Wformat-overflow=] sprintf(fileXYZ,"%s2",fileSDRC); ^ In file included from /usr/include/stdio.h:873, from iterout.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 501 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout_md.c iterout_md.c: In function 'iterout_md': iterout_md.c:21:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ iterout_md.c:19:43: warning: unused variable 'zido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:38: warning: unused variable 'yido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:33: warning: unused variable 'xido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:30: warning: unused variable 'dz' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:27: warning: unused variable 'dy' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:24: warning: unused variable 'dx' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:21: warning: unused variable 'aa' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:13: warning: unused variable 'itermax' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~~~~ iterout_md.c:19:10: warning: unused variable 'dt' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:18:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ iterout_md.c:18:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ iterout_md.c:18:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from iterout_md.c:14: iterout_md.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from iterout_md.c:14: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from iterout_md.c:14: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout_md.c: In function 'iterout_md': iterout_md.c:73:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileEvsLC,"%s%s.EvsLC",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from iterout_md.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 7 and 1005 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ iterout_md.c:99:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileEvsLC,"%s%s.DF",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from iterout_md.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Allocate_Arrays.c Allocate_Arrays.c: In function 'Allocate_Arrays': Allocate_Arrays.c:8:32: warning: unused variable 'al' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~ Allocate_Arrays.c:8:24: warning: unused variable 'wan' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~~ Allocate_Arrays.c:8:13: warning: unused variable 'ii' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~ In file included from Allocate_Arrays.c:4: Allocate_Arrays.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Free_Arrays.c In file included from Allocate_Arrays.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Allocate_Arrays.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Free_Arrays.c: In function 'array0': Free_Arrays.c:28:20: warning: unused variable 'NUM' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~ Free_Arrays.c:28:14: warning: unused variable 'vsize' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~~~ Free_Arrays.c:28:12: warning: unused variable 'p' [-Wunused-variable] int Anum,p,vsize,NUM; ^ Free_Arrays.c:28:7: warning: unused variable 'Anum' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~~ Free_Arrays.c:27:39: warning: variable 'NO1' set but not used [-Wunused-but-set-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~ Free_Arrays.c:27:33: warning: variable 'Mh_AN' set but not used [-Wunused-but-set-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~~~ Free_Arrays.c:27:27: warning: unused variable 'MAnum' [-Wunused-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~~~ Free_Arrays.c:26:35: warning: unused variable 'nc' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~ Free_Arrays.c:26:32: warning: unused variable 'ns' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~ Free_Arrays.c:26:28: warning: unused variable 'spe' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~ Free_Arrays.c:26:18: warning: unused variable 'Qwan' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~ Free_Arrays.c:26:12: warning: unused variable 'Gq_AN' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~~ Free_Arrays.c:26:7: warning: unused variable 'q_AN' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~ Free_Arrays.c:24:37: warning: unused variable 'al' [-Wunused-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~ Free_Arrays.c:24:33: warning: variable 'wan' set but not used [-Wunused-but-set-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~~ Free_Arrays.c:24:13: warning: unused variable 'ii' [-Wunused-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~ In file included from Free_Arrays.c:4: Free_Arrays.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Free_Arrays.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Free_Arrays.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Init_List_YOUSO.c In file included from Init_List_YOUSO.c:3: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Init_List_YOUSO.c:3: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Init_List_YOUSO.c:3: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c outputfile1.c outputfile1.c: In function 'outputfile1': outputfile1.c:14:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ In file included from outputfile1.c:5: outputfile1.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from outputfile1.c:5: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from outputfile1.c:5: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c malloc_multidimarray.c In file included from malloc_multidimarray.c:5: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from malloc_multidimarray.c:5: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from malloc_multidimarray.c:5: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory.c In file included from PrintMemory.c:16: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from PrintMemory.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from PrintMemory.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory_Fix.c In file included from PrintMemory_Fix.c:16: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from PrintMemory_Fix.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from PrintMemory_Fix.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c dtime.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData.c OutData.c: In function 'OutData': OutData.c:66:8: warning: unused variable 'buf2' [-Wunused-variable] char buf2[fp_bsize]; /* setvbuf */ ^~~~ OutData.c:65:8: warning: unused variable 'buf1' [-Wunused-variable] char buf1[fp_bsize]; /* setvbuf */ ^~~~ OutData.c:64:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:63:14: warning: unused variable 'fp2' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:63:9: warning: unused variable 'fp1' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:62:8: warning: unused variable 'fname2' [-Wunused-variable] char fname2[300]; ^~~~~~ OutData.c:61:8: warning: unused variable 'fname1' [-Wunused-variable] char fname1[300]; ^~~~~~ OutData.c:59:11: warning: unused variable 'fd' [-Wunused-variable] int i,c,fd; ^~ OutData.c:59:9: warning: unused variable 'c' [-Wunused-variable] int i,c,fd; ^ OutData.c: In function 'out_density': OutData.c:216:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:204:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:202:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:202:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:202:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:200:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:200:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c: In function 'out_Vhart': OutData.c:449:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:445:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:445:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Vna': OutData.c:482:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:478:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:478:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Vxc': OutData.c:512:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:512:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Veff': OutData.c:679:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:679:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_grid': OutData.c:846:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c: In function 'out_atomxyz': OutData.c:898:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:894:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~ OutData.c:894:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~~~ OutData.c: In function 'out_atomxsf': OutData.c:943:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:939:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^ OutData.c:939:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~ OutData.c:939:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~~~ OutData.c: In function 'out_coordinates_bulk': OutData.c:996:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c: In function 'out_Cluster_MO': OutData.c:1061:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1055:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~~ OutData.c: In function 'out_Cluster_NBO': OutData.c:1248:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1246:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:1234:35: warning: unused variable 'so' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:32: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:29: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:26: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:20: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~~ OutData.c:1233:36: warning: unused variable 'num' [-Wunused-variable] int Mc_AN,Gc_AN,Cwan,NO0,spin,Nc,num,tnum; ^~~ OutData.c: In function 'out_Cluster_NC_MO': OutData.c:1656:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1654:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:1649:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~~ OutData.c: In function 'out_Bulk_MO': OutData.c:1876:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1867:30: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:27: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:24: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:22: warning: unused variable 'j' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^ OutData.c:1867:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~ OutData.c:1866:28: warning: unused variable 'Nh' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~ OutData.c:1866:24: warning: unused variable 'RnG' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1866:20: warning: unused variable 'Nog' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1866:7: warning: unused variable 'NO1' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1865:34: warning: unused variable 'Hwan' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData.c:1865:30: warning: unused variable 'Rnh' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~ OutData.c:1865:24: warning: unused variable 'Gh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData.c:1865:19: warning: unused variable 'h_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData.c:1865:13: warning: unused variable 'Mh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2203:14: warning: unused variable 'fp2' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:2203:9: warning: unused variable 'fp1' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:2202:35: warning: unused variable 'operate2' [-Wunused-variable] char operate[300],operate1[300],operate2[300]; ^~~~~~~~ OutData.c:2202:21: warning: unused variable 'operate1' [-Wunused-variable] char operate[300],operate1[300],operate2[300]; ^~~~~~~~ OutData.c:2201:40: warning: unused variable 'c' [-Wunused-variable] int fd,myid,numprocs,ID,BN_AB,n3,cmd,c; ^ OutData.c: In function 'Print_VectorData': OutData.c:2331:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ OutData.c:2330:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ OutData.c:2322:22: warning: unused variable 'c' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^ OutData.c:2322:19: warning: unused variable 'i3' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c:2322:16: warning: unused variable 'i2' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c:2322:13: warning: unused variable 'i1' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c: In function 'out_Partial_Charge_Density': OutData.c:3128:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:3122:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3121:25: warning: unused variable 'oden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData.c:3121:20: warning: unused variable 'sden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData.c:3121:14: warning: unused variable 'theta' [-Wunused-variable] double phi,theta,sden,oden; ^~~~~ OutData.c:3121:10: warning: unused variable 'phi' [-Wunused-variable] double phi,theta,sden,oden; ^~~ OutData.c:3120:22: warning: unused variable 'vz' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:19: warning: unused variable 'vy' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:16: warning: unused variable 'vx' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3120:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3120:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3118:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:3118:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'Set_Partial_Density_Grid': OutData.c:3246:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ OutData.c:3230:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData.c:3230:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData.c:3229:16: warning: unused variable 'Cxyz' [-Wunused-variable] double x,y,z,Cxyz[4]; ^~~~ OutData.c:3229:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3229:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3229:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3228:34: warning: unused variable 'theta' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~~ OutData.c:3228:30: warning: unused variable 'phi' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~ OutData.c:3228:25: warning: unused variable 'Im12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:20: warning: unused variable 'Re12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:15: warning: unused variable 'Re22' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:10: warning: unused variable 'Re11' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3227:31: warning: unused variable 'cot' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:27: warning: unused variable 'sit' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:23: warning: unused variable 'sip' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:19: warning: unused variable 'cop' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:16: warning: unused variable 'd3' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3227:13: warning: unused variable 'd2' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3227:10: warning: unused variable 'd1' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3223:32: warning: unused variable 'tot_den' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~~~~ OutData.c:3223:28: warning: unused variable 'sk3' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:24: warning: unused variable 'sk2' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:20: warning: unused variable 'sk1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:15: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~ OutData.c:3222:26: warning: unused variable 'GNc' [-Wunused-variable] unsigned long long int GNc,GN; ^~~ OutData.c:3219:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; ^~~ OutData.c:3218:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ OutData.c:3217:23: warning: unused variable 'top_num' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~ OutData.c:3217:16: warning: unused variable 'My_Max' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~ OutData.c:3217:7: warning: unused variable 'Max_Size' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~~ OutData.c:3216:36: warning: unused variable 'n' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:34: warning: unused variable 'k' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:23: warning: unused variable 'N' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:20: warning: unused variable 'Rn' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^~ OutData.c:3215:22: warning: unused variable 'k3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:19: warning: unused variable 'k2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:16: warning: unused variable 'k1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3214:25: warning: unused variable 'MN' [-Wunused-variable] int Gc_AN,Mc_AN,Mh_AN,MN; ^~ OutData.c:3213:29: warning: unused variable 'size2' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData.c:3213:23: warning: unused variable 'size1' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData.c:3213:21: warning: unused variable 'p' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^ OutData.c:3213:18: warning: unused variable 'M0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData.c:3213:13: warning: unused variable 'Mul0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~ OutData.c:3213:10: warning: unused variable 'L0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData.c:3213:7: warning: unused variable 'al' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ In file included from OutData.c:23: OutData.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ OutData.c: In function 'OutData': OutData.c:173:9: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:185:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2262:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:2268:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c: In function 'Print_VectorData': OutData.c:2433:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:2439:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ At top level: OutData.c:937:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] static void out_atomxsf() ^~~~~~~~~~~ In file included from OutData.c:23: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from OutData.c:23: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2260:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s0 > %s%s%s", ^~ filepath,filename,fext,filepath,filename,fext); ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 9 or more bytes (assuming 2005) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2265:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~ filepath,filename,fext,ID, ~~~~~~~~ OutData.c:2265:23: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 10 or more bytes (assuming 2015) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2309:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~ ~~~~~~~~ OutData.c:2309:23: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 2 or more bytes (assuming 1009) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'out_density': OutData.c:232:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file11,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:254:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:283:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:298:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:313:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file4,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:333:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file10,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2431:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s0 > %s%s%s", ^~ filepath,filename,fext,filepath,filename,fext); ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 3003 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2436:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~ filepath,filename,fext,ID, ~~~~~~~~ OutData.c:2436:23: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 3013 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2444:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~ ~~~~~~~~ OutData.c:2444:23: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1508 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:350:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file9); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:394:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file12); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'out_OrbOpt': OutData.c:2489:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); ^~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2833:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); ^~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData_Binary.c OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:59:8: warning: unused variable 'buf2' [-Wunused-variable] char buf2[fp_bsize]; /* setvbuf */ ^~~~ OutData_Binary.c:58:8: warning: unused variable 'buf1' [-Wunused-variable] char buf1[fp_bsize]; /* setvbuf */ ^~~~ OutData_Binary.c:57:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c: In function 'out_density': OutData_Binary.c:202:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID,digit; ^~ OutData_Binary.c:201:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:190:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:188:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:188:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:188:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:186:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:186:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c: In function 'out_Vhart': OutData_Binary.c:462:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:461:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:457:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~ OutData_Binary.c:457:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~~~ OutData_Binary.c: In function 'out_Vna': OutData_Binary.c:501:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID,digit; ^~ OutData_Binary.c:500:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:496:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:496:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_Vxc': OutData_Binary.c:544:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:536:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:536:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_Veff': OutData_Binary.c:723:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:714:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~ OutData_Binary.c:714:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~~~ OutData_Binary.c: In function 'out_grid': OutData_Binary.c:894:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:891:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:889:7: warning: unused variable 'N' [-Wunused-variable] int N,n1,n2,n3,i; ^ OutData_Binary.c: In function 'out_atomxyz': OutData_Binary.c:964:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:962:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:960:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:960:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_atomxsf': OutData_Binary.c:1008:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1006:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1004:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:1004:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:1004:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_coordinates_bulk': OutData_Binary.c:1060:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1058:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c: In function 'out_Cluster_MO': OutData.c: In function 'out_Cluster_NBO': OutData.c:1441:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1441:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~ OutData.c:1441:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 13 and 1029 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1519:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1519:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~ OutData.c:1519:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1592:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1592:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~ OutData.c:1592:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1125:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1123:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1119:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~~ OutData_Binary.c: In function 'out_Cluster_NC_MO': OutData_Binary.c:1304:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1302:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1298:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~~ OutData_Binary.c: In function 'out_Bulk_MO': OutData_Binary.c:1511:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1509:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1502:30: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:27: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:24: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:22: warning: unused variable 'j' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^ OutData_Binary.c:1502:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~ OutData_Binary.c:1501:28: warning: unused variable 'Nh' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~ OutData_Binary.c:1501:24: warning: unused variable 'RnG' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1501:20: warning: unused variable 'Nog' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1501:7: warning: unused variable 'NO1' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1500:34: warning: unused variable 'Hwan' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData_Binary.c:1500:30: warning: unused variable 'Rnh' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~ OutData_Binary.c:1500:24: warning: unused variable 'Gh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData_Binary.c:1500:19: warning: unused variable 'h_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData_Binary.c:1500:13: warning: unused variable 'Mh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData.c:1236:24: warning: 'MO_Grid_tmp2' may be used uninitialized in this function [-Wmaybe-uninitialized] double *MO_Grid_tmp,*MO_Grid_tmp2; ^~~~~~~~~~~~ OutData.c:1532:15: warning: 'SCell_Atom' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCell_Origin,TNumAtom_SCell,SCell_Atom); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1243:41: warning: 'GridList_L2SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] int TNumGrid_SCell,SCell_Grid_Origin,*GridList_L2SCell,*SCell_Atom; ^~~~~~~~~~~~~~~~ OutData.c:1243:7: warning: 'TNumGrid_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] int TNumGrid_SCell,SCell_Grid_Origin,*GridList_L2SCell,*SCell_Atom; ^~~~~~~~~~~~~~ OutData.c:1532:15: warning: 'TNumAtom_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCell_Origin,TNumAtom_SCell,SCell_Atom); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1456:15: warning: 'SCell_GridN_C' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeData_MO2(fp,MO_Grid,NULL,NULL,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1456:15: warning: 'SCell_GridN_B' may be used uninitialized in this function [-Wmaybe-uninitialized] OutData.c:1456:15: warning: 'SCell_GridN_A' may be used uninitialized in this function [-Wmaybe-uninitialized] OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1860:3: warning: implicit declaration of function 'fsync' [-Wimplicit-function-declaration] fsync(fd); ^~~~~ OutData_Binary.c:1809:33: warning: unused variable 'cmd' [-Wunused-variable] int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; ^~~ OutData_Binary.c:1809:30: warning: unused variable 'n3' [-Wunused-variable] int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; ^~ OutData_Binary.c: In function 'Print_VectorData': OutData_Binary.c:1936:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ OutData_Binary.c:1935:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ OutData_Binary.c:1923:19: warning: unused variable 'i3' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c:1923:16: warning: unused variable 'i2' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c:1923:13: warning: unused variable 'i1' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c: In function 'out_Partial_Charge_Density': OutData_Binary.c:2692:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:2691:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:2685:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2684:25: warning: unused variable 'oden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData_Binary.c:2684:20: warning: unused variable 'sden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData_Binary.c:2684:14: warning: unused variable 'theta' [-Wunused-variable] double phi,theta,sden,oden; ^~~~~ OutData_Binary.c:2684:10: warning: unused variable 'phi' [-Wunused-variable] double phi,theta,sden,oden; ^~~ OutData_Binary.c:2683:22: warning: unused variable 'vz' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:19: warning: unused variable 'vy' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:16: warning: unused variable 'vx' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2683:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2683:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2681:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:2681:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'Set_Partial_Density_Grid': OutData_Binary.c:2823:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ OutData_Binary.c:2807:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData_Binary.c:2807:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData_Binary.c:2806:16: warning: unused variable 'Cxyz' [-Wunused-variable] double x,y,z,Cxyz[4]; ^~~~ OutData_Binary.c:2806:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2806:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2806:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2805:34: warning: unused variable 'theta' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~~ OutData_Binary.c:2805:30: warning: unused variable 'phi' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~ OutData_Binary.c:2805:25: warning: unused variable 'Im12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:20: warning: unused variable 'Re12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:15: warning: unused variable 'Re22' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:10: warning: unused variable 'Re11' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2804:31: warning: unused variable 'cot' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:27: warning: unused variable 'sit' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:23: warning: unused variable 'sip' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:19: warning: unused variable 'cop' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:16: warning: unused variable 'd3' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2804:13: warning: unused variable 'd2' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2804:10: warning: unused variable 'd1' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2800:32: warning: unused variable 'tot_den' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~~~~ OutData_Binary.c:2800:28: warning: unused variable 'sk3' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:24: warning: unused variable 'sk2' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:20: warning: unused variable 'sk1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:15: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~ OutData_Binary.c:2799:26: warning: unused variable 'GNc' [-Wunused-variable] unsigned long long int GNc,GN; ^~~ OutData_Binary.c:2796:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; ^~~ OutData_Binary.c:2795:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ OutData_Binary.c:2794:23: warning: unused variable 'top_num' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~ OutData_Binary.c:2794:16: warning: unused variable 'My_Max' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~ OutData_Binary.c:2794:7: warning: unused variable 'Max_Size' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~~ OutData_Binary.c:2793:36: warning: unused variable 'n' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:34: warning: unused variable 'k' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:23: warning: unused variable 'N' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:20: warning: unused variable 'Rn' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^~ OutData_Binary.c:2792:22: warning: unused variable 'k3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:19: warning: unused variable 'k2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:16: warning: unused variable 'k1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2791:25: warning: unused variable 'MN' [-Wunused-variable] int Gc_AN,Mc_AN,Mh_AN,MN; ^~ OutData_Binary.c:2790:29: warning: unused variable 'size2' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData_Binary.c:2790:23: warning: unused variable 'size1' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData_Binary.c:2790:21: warning: unused variable 'p' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^ OutData_Binary.c:2790:18: warning: unused variable 'M0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData_Binary.c:2790:13: warning: unused variable 'Mul0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~ OutData_Binary.c:2790:10: warning: unused variable 'L0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData_Binary.c:2790:7: warning: unused variable 'al' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ In file included from OutData_Binary.c:20: OutData_Binary.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:130:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:133:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:137:2: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1875:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:1912:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_VectorData': OutData_Binary.c:2061:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:2097:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ At top level: OutData_Binary.c:2637:13: warning: 'Print_CubeData_MO' defined but not used [-Wunused-function] static void Print_CubeData_MO(FILE *fp, double *data, double *data1,char *op) ^~~~~~~~~~~~~~~~~ OutData_Binary.c:1002:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] static void out_atomxsf() ^~~~~~~~~~~ In file included from OutData_Binary.c:20: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from OutData_Binary.c:20: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData.c: In function 'out_Cluster_MO': OutData.c:1126:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1126:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1126:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1124:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1124:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1124:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1194:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1194:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1194:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'OutData': OutData.c:803:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:819:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:461:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:494:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:636:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:652:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1965:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1965:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1965:18: note: directive argument in the range [0, 2] OutData.c:1965:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1983:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1983:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1983:18: note: directive argument in the range [0, 2] OutData.c:1983:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2070:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:2070:20: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2070:20: note: directive argument in the range [0, 2] OutData.c:2070:20: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2089:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:2089:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2089:18: note: directive argument in the range [0, 2] OutData.c:2089:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1722:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1722:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1722:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1740:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1740:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1740:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1804:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1804:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1804:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1822:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1822:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1822:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3149:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3178:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3193:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:171:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); ^~ ~~~~~~~~ OutData.c:171:27: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1029 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:169:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] sprintf(operate,"cat %s%s.Dos.vec%i > tmp1",filepath,filename,i); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1020 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:175:28: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData.c:175:25: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:184:32: warning: '%s' directive writing up to 499 bytes into a region of size 492 [-Wformat-overflow=] sprintf(operate,"mv tmp1 %s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1015 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1883:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1894:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1898:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~ ~~~~~~~~ OutData_Binary.c:1898:19: note: directive argument in the range [0, 2147483647] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 2147484647) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1911:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 6 or more bytes (assuming 1004) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:680:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData.c:513:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData.c:1912:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] for (spin=0; spin<=spinmax; spin++){ ^~~ OutData.c:1867:33: note: 'spinmax' was declared here int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~~~~~ OutData_Binary.c: In function 'out_OrbOpt': OutData_Binary.c:2137:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); ^~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2478:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); ^~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_Cluster_NC_MO': OutData_Binary.c:1362:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1362:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1362:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1380:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1380:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1380:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1439:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1439:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1439:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1458:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1458:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1458:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c init_alloc_first.c In file included from init_alloc_first.c:15: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from init_alloc_first.c:15: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from init_alloc_first.c:15: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c File_CntCoes.c OutData_Binary.c: In function 'out_Cluster_MO': OutData_Binary.c:1190:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1188:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1259:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:50:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ File_CntCoes.c: In function 'Output_CntCoes': File_CntCoes.c:112:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ In file included from File_CntCoes.c:18: File_CntCoes.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:74:6: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(tmp0,sizeof(double),List_YOUSO[7]*List_YOUSO[24],fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from File_CntCoes.c:18: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from File_CntCoes.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ File_CntCoes.c: In function 'Output_CntCoes': File_CntCoes.c:125:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from File_CntCoes.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:66:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from File_CntCoes.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_density': OutData_Binary.c:219:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file11,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:245:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:278:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:297:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:316:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file4,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:340:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file10,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2069:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2080:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2084:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~ ~~~~~~~~ OutData_Binary.c:2084:19: note: directive argument in the range [0, 2147483647] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2096:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1503 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:362:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file9); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:406:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file12); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c SCF2File.c SCF2File.c: In function 'SCF2File': SCF2File.c:42:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ SCF2File.c:40:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ SCF2File.c:38:8: warning: unused variable 'operate' [-Wunused-variable] char operate[300]; ^~~~~~~ SCF2File.c: In function 'Output': SCF2File.c:297:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ SCF2File.c:291:24: warning: unused variable 'Rnq' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~ SCF2File.c:291:18: warning: unused variable 'Gq_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~~ SCF2File.c:291:12: warning: unused variable 'Mq_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~~ SCF2File.c:291:7: warning: unused variable 'q_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~ SCF2File.c:290:32: warning: unused variable 'Qwan' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~ SCF2File.c:290:28: warning: unused variable 'NO1' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:24: warning: unused variable 'NO0' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:19: warning: unused variable 'Hwan' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~ SCF2File.c:290:15: warning: unused variable 'Rnh' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:9: warning: unused variable 'Mh_AN' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~~ SCF2File.c:290:7: warning: unused variable 'k' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^ SCF2File.c:288:34: warning: unused variable 'can' [-Wunused-variable] int Gc_AN,Mc_AN,ct_AN,h_AN,i,j,can,Gh_AN; ^~~ SCF2File.c: In function 'Calc_OLPpo': SCF2File.c:884:29: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~ SCF2File.c:884:21: warning: unused variable 'tag' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~~ SCF2File.c:883:18: warning: unused variable 'TEtime3' [-Wunused-variable] double TStime3,TEtime3; ^~~~~~~ SCF2File.c:883:10: warning: unused variable 'TStime3' [-Wunused-variable] double TStime3,TEtime3; ^~~~~~~ SCF2File.c:882:18: warning: unused variable 'TEtime2' [-Wunused-variable] double TStime2,TEtime2; ^~~~~~~ SCF2File.c:882:10: warning: unused variable 'TStime2' [-Wunused-variable] double TStime2,TEtime2; ^~~~~~~ SCF2File.c:881:18: warning: unused variable 'TEtime1' [-Wunused-variable] double TStime1,TEtime1; ^~~~~~~ SCF2File.c:881:10: warning: unused variable 'TStime1' [-Wunused-variable] double TStime1,TEtime1; ^~~~~~~ SCF2File.c:880:18: warning: unused variable 'TEtime0' [-Wunused-variable] double TStime0,TEtime0; ^~~~~~~ SCF2File.c:880:10: warning: unused variable 'TStime0' [-Wunused-variable] double TStime0,TEtime0; ^~~~~~~ SCF2File.c:879:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ SCF2File.c:879:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ SCF2File.c:867:19: warning: unused variable 'S_coordinate' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~~~~~~~~~~~ SCF2File.c:867:16: warning: unused variable 'zo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:867:13: warning: unused variable 'yo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:867:10: warning: unused variable 'xo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:866:37: warning: unused variable 'tmp1' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~ SCF2File.c:866:32: warning: unused variable 'tmp0' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~ SCF2File.c:866:28: warning: unused variable 'sum' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~ SCF2File.c:866:24: warning: unused variable 'phi' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~ SCF2File.c:866:18: warning: unused variable 'theta' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~~ SCF2File.c:866:16: warning: unused variable 'r' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^ SCF2File.c:866:13: warning: unused variable 'dv' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~ SCF2File.c:866:10: warning: unused variable 'bc' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~ SCF2File.c:865:22: warning: unused variable 'dz' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:865:19: warning: unused variable 'dy' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:865:16: warning: unused variable 'dx' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:864:28: warning: unused variable 'XC_P_switch' [-Wunused-variable] int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; ^~~~~~~~~~~ SCF2File.c:864:25: warning: unused variable 'MN' [-Wunused-variable] int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; ^~ SCF2File.c:863:35: warning: unused variable 'M1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:30: warning: unused variable 'Mul1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~~~ SCF2File.c:863:27: warning: unused variable 'L1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:24: warning: unused variable 'M0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:19: warning: unused variable 'Mul0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~~~ SCF2File.c:863:16: warning: unused variable 'L0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:862:22: warning: unused variable 'NumC' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~~ SCF2File.c:862:20: warning: unused variable 'N' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^ SCF2File.c:862:15: warning: unused variable 'spin' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~~ SCF2File.c:862:11: warning: unused variable 'Rnk' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~ SCF2File.c:862:7: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~ SCF2File.c:861:29: warning: unused variable 'spinmax' [-Wunused-variable] int i,j,Cwan,Hwan,NO0,NO1,spinmax; ^~~~~~~ SCF2File.c:859:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ In file included from SCF2File.c:18: SCF2File.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from SCF2File.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from SCF2File.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:840:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:860:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:475:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:514:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:663:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:683:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1592:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1592:18: note: directive argument in the range [0, 2] OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1611:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1611:18: note: directive argument in the range [0, 2] OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1693:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1693:20: note: directive argument in the range [0, 2] OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1713:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1713:18: note: directive argument in the range [0, 2] OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2714:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2747:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2766:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:145:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname1,"%s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:155:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname1,"%s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:158:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData_Binary.c:158:19: note: directive argument in the range [0, 2147483647] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:169:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData_Binary.c:169:19: note: directive argument in the range [0, 2147483647] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:715:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData_Binary.c:537:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData_Binary.c:1545:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] for (spin=0; spin<=spinmax; spin++){ ^~~ OutData_Binary.c:1502:33: note: 'spinmax' was declared here int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~~~~~ SCF2File.c: In function 'SCF2File': SCF2File.c:152:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s.scfout",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from SCF2File.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCF2File.c:836:16: warning: 'count' may be used uninitialized in this function [-Wmaybe-uninitialized] i_vec[0] = count; ~~~~~~~~~^~~~~~~ SCF2File.c:289:39: note: 'count' was declared here int num,wan1,wan2,TNO1,TNO2,spin,Rn,count; ^~~~~ SCF2File.c:799:5: warning: 'fp' may be used uninitialized in this function [-Wmaybe-uninitialized] fwrite(d_vec,sizeof(double),10,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCF2File.c:39:9: note: 'fp' was declared here FILE *fp; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c mimic_sse.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Make_Comm_Worlds.c Make_Comm_Worlds.c: In function 'Make_Comm_Worlds': Make_Comm_Worlds.c:34:17: warning: unused variable 'myid1' [-Wunused-variable] int numprocs1,myid1; ^~~~~ Make_Comm_Worlds.c:34:7: warning: variable 'numprocs1' set but not used [-Wunused-but-set-variable] int numprocs1,myid1; ^~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Set_Allocate_Atom2CPU.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Cutoff.c Set_Allocate_Atom2CPU.c:46: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] #pragma optimization_level 1 Set_Allocate_Atom2CPU.c: In function 'Allocation_Atoms_3D': Set_Allocate_Atom2CPU.c:53:27: warning: unused variable 'n0' [-Wunused-variable] int m,i,j,k,k0,Na,np,ID,n0; ^~ Set_Allocate_Atom2CPU.c: At top level: Set_Allocate_Atom2CPU.c:531: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] #pragma optimization_level 1 In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ Set_Allocate_Atom2CPU.c:20:13: warning: 'Output_Atom2CPU' declared 'static' but never defined [-Wunused-function] static void Output_Atom2CPU(); ^~~~~~~~~~~~~~~ In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Cutoff.c: In function 'factorize': Cutoff.c:95:7: warning: unused variable 'a' [-Wunused-variable] int a,b; ^ In file included from Cutoff.c:4: Cutoff.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Cutoff.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Cutoff.c:4: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Generating_MP_Special_Kpt.c Set_Allocate_Atom2CPU.c: In function 'Set_Allocate_Atom2CPU': Set_Allocate_Atom2CPU.c:269:17: warning: 'k0' may be used uninitialized in this function [-Wmaybe-uninitialized] if ( (((k0+1)\n");fflush(stdout); ^~ TRAN_RestartFile.c:141:52: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_RestartFile.c:136:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ TRAN_RestartFile.c:133:13: warning: unused variable 'size' [-Wunused-variable] int size1,size; ^~~~ TRAN_RestartFile.c:130:18: warning: unused variable 'i2_vec' [-Wunused-variable] int i_vec[100],i2_vec[2]; ^~~~~~ TRAN_RestartFile.c: In function 'TRAN_RestartFile': TRAN_RestartFile.c:525:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ TRAN_RestartFile.c: In function 'TRAN_Input_HKS': TRAN_RestartFile.c:156:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(i_vec,sizeof(int),2,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:160:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(i_vec,sizeof(int),12,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:198:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(d_vec,sizeof(double),19+3+3*atomnum_t+1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:243:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(WhatSpecies_t, sizeof(int), atomnum_t+1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:246:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(Spe_Total_CNO_t, sizeof(int), SpeciesNum_t, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:249:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(Spe_Total_NO_t,sizeof(int),SpeciesNum_t,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:252:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(FNAN_t,sizeof(int),atomnum_t+1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:258:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(natn_t[i],sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:264:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(ncn_t[i],sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:284:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(ia_vec,sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:331:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(OLP_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:397:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(H_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:437:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(iHNL_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:479:13: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(DM_t[m][k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:488:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(dDen_Grid_t, sizeof(double), N,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:493:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(dVHart_Grid_t,sizeof(double), N,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreen.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std.c TRAN_Input_std.c: In function 'TRAN_Input_std': TRAN_Input_std.c:43:8: warning: unused variable 'buf' [-Wunused-variable] char buf[MAXBUF]; ^~~ TRAN_Input_std.c:38:9: warning: unused variable 'fp' [-Wunused-variable] FILE *fp; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap.c TRAN_Set_CentOverlap.c: In function 'TRAN_Set_CentOverlap': TRAN_Set_CentOverlap.c:115:19: warning: unused variable 'h0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap.c:115:16: warning: unused variable 's0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap.c:115:12: warning: unused variable 'tmp' [-Wunused-variable] double tmp,s0,h0; ^~~ TRAN_Set_CentOverlap.c:110:9: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN,GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:184:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:234:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:287:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ Generate_Wannier.c: In function 'Output_WF_Spread': Generate_Wannier.c:7940:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.wfinfo",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreenLesser.c TRAN_Calc_CentGreenLesser.c: In function 'TRAN_Calc_CentGreenLesser': TRAN_Calc_CentGreenLesser.c:57:7: warning: unused variable 'side' [-Wunused-variable] int side; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std_Atoms.c TRAN_Input_std_Atoms.c: In function 'TRAN_Input_std_Atoms': TRAN_Input_std_Atoms.c:114:7: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("' or provide a declaration of 'memset' DFTD3vdW_init.c:23:1: +#include DFTD3vdW_init.c:33502:3: memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); ^~~~~~ DFTD3vdW_init.c:33502:33: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); ^ DFTD3vdW_init.c:33503:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( rcov_dftD, -1.0, sizeof( rcov_dftD) ); ^ DFTD3vdW_init.c:33504:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( r2r4_dftD, -1.0, sizeof( r2r4_dftD) ); ^ neb.c: In function 'Update_Coordinates': neb.c:1661:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileOPT,"%s%s.neb.opt",filepath,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1694:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileE,"%s%s.neb.ene",filepath,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DFTD3vdW_init.c:33666:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); ^~ DFTD3vdW_init.c:33666:109: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); ^~~~~~ DFTD3vdW_init.c:33667:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); ^~ DFTD3vdW_init.c:33667:84: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); ^~~~~~ DFTD3vdW_init.c:35:13: warning: unused variable 'l' [-Wunused-variable] int i,j,k,l,iZ,jZ; ^ DFTD3vdW_init.c:34:19: warning: unused variable 'templen' [-Wunused-variable] double maxlentv,templen; ^~~~~~~ DFTD3vdW_init.c:34:10: warning: unused variable 'maxlentv' [-Wunused-variable] double maxlentv,templen; ^~~~~~~~ In file included from DFTD3vdW_init.c:20: DFTD3vdW_init.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from DFTD3vdW_init.c:20: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from DFTD3vdW_init.c:20: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ neb.c: In function 'neb': neb.c:947:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1000:21: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:1000:17: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:981:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:981:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:981:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1044:27: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1105:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*PN); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1108:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*PN); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:575:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:607:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:607:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:651:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:708:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*numprocs); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:711:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*numprocs); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:270:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:270:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:316:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:323:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:323:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:333:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:432:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,p); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:370:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1); ^~ neb.c:370:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,myworld1+1); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1115:29: warning: 'MPI_CommWD3' may be used uninitialized in this function [-Wmaybe-uninitialized] neb_run( argv,MPI_CommWD3[myworld3],myworld3+1+(h-1)*PN,neb_atom_coordinates, ^ neb.c:1251:7: warning: 'Comm_WOrld_StartID3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_WOrld_StartID3); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1252:7: warning: 'NPROCS_WD3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD3); ^~~~~~~~~~~~~~~~ neb.c:1253:7: warning: 'Comm_World3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World3); ^~~~~~~~~~~~~~~~~ neb.c:1254:7: warning: 'NPROCS_ID3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID3); ^~~~~~~~~~~~~~~~ neb.c:984:29: warning: 'MPI_CommWD2' may be used uninitialized in this function [-Wmaybe-uninitialized] neb_run( argv,MPI_CommWD2[myworld2],index_images,neb_atom_coordinates, ^ neb.c:1240:5: warning: 'Comm_World_StartID2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID2); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1241:5: warning: 'NPROCS_WD2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD2); ^~~~~~~~~~~~~~~~ neb.c:96:8: warning: 'Comm_World2' may be used uninitialized in this function [-Wmaybe-uninitialized] int *Comm_World2; ^~~~~~~~~~~ neb.c:1243:5: warning: 'NPROCS_ID2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID2); ^~~~~~~~~~~~~~~~ neb.c:473:2: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] MPI_Comm_free(&MPI_CommWD1[myworld1]); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:475:2: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID1); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:476:2: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD1); ^~~~~~~~~~~~~~~~ neb.c:477:2: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World1); ^~~~~~~~~~~~~~~~~ neb.c:478:2: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID1); ^~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_run.c In file included from neb_run.c:21: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from neb_run.c:21: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from neb_run.c:21: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ neb_run.c: In function 'neb_run': neb_run.c:73:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileMemory,"%s%s.memory%i",filepath,filename,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb_run.c:12: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_check.c In file included from neb_check.c:19: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from neb_check.c:19: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from neb_check.c:19: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c cellopt.c cellopt.c: In function 'cellopt': cellopt.c:32:7: warning: unused variable 'i_vec' [-Wunused-variable] int i_vec[40]; ^~~~~ cellopt.c:31:9: warning: unused variable 's_vec' [-Wunused-variable] char *s_vec[40]; ^~~~~ cellopt.c:30:11: warning: unused variable 'flag' [-Wunused-variable] int i,j,flag; ^~~~ cellopt.c:30:9: warning: unused variable 'j' [-Wunused-variable] int i,j,flag; ^ cellopt.c:30:7: warning: unused variable 'i' [-Wunused-variable] int i,j,flag; ^ cellopt.c: In function 'CellCub': cellopt.c:55:15: warning: unused variable 'fileDRC' [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:54:15: warning: unused variable 'fileE' [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:52:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] double tv0[4][4],Cell_Volume0; ^~~~~~~~~~~~ cellopt.c:49:48: warning: unused variable 'v1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:49:45: warning: unused variable 'v0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:49:36: warning: unused variable 'v_step' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~~~~ cellopt.c:49:32: warning: unused variable 'gf1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:49:28: warning: unused variable 'gf0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:47:21: warning: unused variable 'ID' [-Wunused-variable] int myid,numprocs,ID; ^~ cellopt.c:44:24: warning: unused variable 'po' [-Wunused-variable] int i,j,I,INFO,Gc_AN,po; ^~ cellopt.c: In function 'CellTet': cellopt.c:257:15: warning: unused variable 'fileDRC' [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:256:15: warning: unused variable 'fileE' [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:254:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] double tv0[4][4],Cell_Volume0; ^~~~~~~~~~~~ cellopt.c:252:48: warning: unused variable 'v1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:45: warning: unused variable 'v0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:43: warning: unused variable 'v' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^ cellopt.c:252:36: warning: unused variable 'v_step' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~~~~ cellopt.c:252:32: warning: unused variable 'gf1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:252:28: warning: unused variable 'gf0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:252:25: warning: unused variable 'gf' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:16: warning: unused variable 'len' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:249:21: warning: unused variable 'ID' [-Wunused-variable] int myid,numprocs,ID; ^~ cellopt.c:246:42: warning: unused variable 'po' [-Wunused-variable] int i,j,i1,i2,j1,j2,k1,k2,I,INFO,Gc_AN,po,Imin; ^~ In file included from cellopt.c:18: cellopt.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ cellopt.c:256:15: warning: 'fileE' defined but not used [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:257:15: warning: 'fileDRC' defined but not used [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:54:15: warning: 'fileE' defined but not used [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:55:15: warning: 'fileDRC' defined but not used [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ In file included from cellopt.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from cellopt.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Allocate_NC.c cellopt.c: In function 'CellTet': cellopt.c:537:9: warning: 'Imin' may be used uninitialized in this function [-Wmaybe-uninitialized] A = His_a[Imin]; ~~^~~~~~~~~~~~~ TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Cregion_NC': TRAN_Allocate_NC.c:53:8: warning: unused variable 'MP' [-Wunused-variable] int *MP; /* dummy */ ^~ TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Lead_Region_NC': TRAN_Allocate_NC.c:103:9: warning: unused variable 'k' [-Wunused-variable] int i,k,n2,iside,num[2]; ^ TRAN_Allocate_NC.c:102:8: warning: unused variable 'MP' [-Wunused-variable] int *MP; /* dummy */ ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_DFT_NC.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap_NC.c TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': TRAN_DFT_NC.c:173:24: warning: variable 'time5' set but not used [-Wunused-but-set-variable] double TStime,TEtime,time5; ^~~~~ TRAN_DFT_NC.c: In function 'TRAN_DFT_Original': TRAN_DFT_NC.c:571:18: warning: unused variable 'kRn' [-Wunused-variable] double co,si,kRn; ^~~ TRAN_DFT_NC.c:571:15: warning: unused variable 'si' [-Wunused-variable] double co,si,kRn; ^~ TRAN_DFT_NC.c:571:12: warning: unused variable 'co' [-Wunused-variable] double co,si,kRn; ^~ TRAN_DFT_NC.c:570:20: warning: unused variable 'Bnum' [-Wunused-variable] int itot0,Anum,Bnum; ^~~~ TRAN_DFT_NC.c:570:15: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] int itot0,Anum,Bnum; ^~~~ TRAN_DFT_NC.c:265:24: warning: variable 'l3' set but not used [-Wunused-but-set-variable] int i2,i3,k_op,l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c:265:21: warning: variable 'l2' set but not used [-Wunused-but-set-variable] int i2,i3,k_op,l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c: In function 'TRAN_DFT_Kdependent': TRAN_DFT_NC.c:1126:9: warning: variable 'l1' set but not used [-Wunused-but-set-variable] int l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c:918:11: warning: unused variable 'iw0' [-Wunused-variable] int Miw,iw0; ^~~ TRAN_DFT_NC.c:917:14: warning: unused variable 'ID' [-Wunused-variable] static int ID; ^~ TRAN_DFT_NC.c:913:7: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_DFT_NC.c:912:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ TRAN_DFT_NC.c:912:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ TRAN_DFT_NC.c:911:10: warning: unused variable 'dum' [-Wunused-variable] double dum; ^~~ TRAN_DFT_NC.c:903:19: warning: variable 'spinsize' set but not used [-Wunused-but-set-variable] int i,j,k,iside,spinsize; ^~~~~~~~ At top level: TRAN_DFT_NC.c:917:14: warning: 'ID' defined but not used [-Wunused-variable] static int ID; ^~ TRAN_Set_CentOverlap_NC.c: In function 'TRAN_Set_CentOverlap_NC': TRAN_Set_CentOverlap_NC.c:148:19: warning: unused variable 'h0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap_NC.c:148:16: warning: unused variable 's0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap_NC.c:148:12: warning: unused variable 'tmp' [-Wunused-variable] double tmp,s0,h0; ^~~ TRAN_Set_CentOverlap_NC.c:145:13: warning: unused variable 'k' [-Wunused-variable] int i,j,k,q,AN; ^ TRAN_Set_CentOverlap_NC.c:143:9: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN,GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:257:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:253:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:336:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:416:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:414:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap_NC.c:496:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:494:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap_NC.c:112:7: warning: unused variable 'k' [-Wunused-variable] int k; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_SurfOverlap_NC.c TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': TRAN_DFT_NC.c:801:7: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] MPI_Comm_free(&MPI_CommWD1[myworld1]); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:289:13: note: 'MPI_CommWD1' was declared here MPI_Comm *MPI_CommWD1; ^~~~~~~~~~~ TRAN_DFT_NC.c:807:5: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID1); ^~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:288:8: note: 'Comm_World_StartID1' was declared here int *Comm_World_StartID1; ^~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:806:5: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD1); ^~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:287:8: note: 'NPROCS_WD1' was declared here int *NPROCS_WD1; ^~~~~~~~~~ TRAN_DFT_NC.c:805:5: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World1); ^~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:286:8: note: 'Comm_World1' was declared here int *Comm_World1; ^~~~~~~~~~~ TRAN_DFT_NC.c:804:5: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID1); ^~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:285:8: note: 'NPROCS_ID1' was declared here int *NPROCS_ID1; ^~~~~~~~~~ TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': TRAN_Set_SurfOverlap_NC.c:67:8: warning: unused variable 'msg' [-Wunused-variable] char msg[100]; ^~~ TRAN_Set_SurfOverlap_NC.c:64:17: warning: unused variable 'epscutoff' [-Wunused-variable] static double epscutoff=1.0e-8; ^~~~~~~~~ TRAN_Set_SurfOverlap_NC.c:62:12: warning: unused variable 'h' [-Wunused-variable] double s,h[10]; ^ TRAN_Set_SurfOverlap_NC.c:62:10: warning: unused variable 's' [-Wunused-variable] double s,h[10]; ^ TRAN_Set_SurfOverlap_NC.c:56:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ At top level: TRAN_Set_SurfOverlap_NC.c:64:17: warning: 'epscutoff' defined but not used [-Wunused-variable] static double epscutoff=1.0e-8; ^~~~~~~~~ TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': TRAN_Set_SurfOverlap_NC.c:87:3: warning: 'iside' may be used uninitialized in this function [-Wmaybe-uninitialized] TRAN_Set_MP(1, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, MP); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_Set_SurfOverlap_NC.c:172:10: warning: 'direction' may be used uninitialized in this function [-Wmaybe-uninitialized] if (l1==direction) { ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_OneTransmission.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis_NC.c TRAN_Main_Analysis.c: In function 'TRAN_Main_Analysis': TRAN_Main_Analysis.c:713:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); ^~ TRAN_Main_Analysis.c:713:59: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:872:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:872:62: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:928:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:928:56: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:942:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:942:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:952:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:952:60: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:973:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:973:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:983:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); ^~ TRAN_Main_Analysis.c:983:66: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:1062:70: warning: statement with no effect [-Wunused-value] if (TRAN_Channel_Nenergy * TRAN_Channel_Nkpoint <= 0) TRAN_Channel == 0; ~~~~~~~~~~~~~^~~~ TRAN_Main_Analysis.c:429:34: warning: variable 'k_op' set but not used [-Wunused-but-set-variable] int kloop0,kloop,S_knum,E_knum,k_op; ^~~~ TRAN_Main_Analysis.c:428:28: warning: unused variable 'Hwan' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:23: warning: unused variable 'Cwan' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:18: warning: unused variable 'tno1' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:13: warning: unused variable 'tno0' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:427:18: warning: unused variable 'Gh_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~~ TRAN_Main_Analysis.c:427:13: warning: unused variable 'h_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~ TRAN_Main_Analysis.c:427:7: warning: unused variable 'Gc_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~~ TRAN_Main_Analysis.c: In function 'MTRAN_Read_Tran_HS': TRAN_Main_Analysis.c:1409:13: warning: unused variable 'spin' [-Wunused-variable] int iside,spin; ^~~~ TRAN_Main_Analysis.c: In function 'MTRAN_Transmission': TRAN_Main_Analysis.c:2266:14: warning: unused variable 'status' [-Wunused-variable] MPI_Status status; ^~~~~~ TRAN_Main_Analysis.c:2265:9: warning: unused variable 'j' [-Wunused-variable] int i,j; ^ TRAN_Main_Analysis.c:2261:7: warning: unused variable 'tag' [-Wunused-variable] int tag=99; ^~~ TRAN_Main_Analysis.c: In function 'MTRAN_Current': TRAN_Main_Analysis.c:2487:14: warning: unused variable 'status' [-Wunused-variable] MPI_Status status; ^~~~~~ TRAN_Main_Analysis.c:2486:9: warning: unused variable 'j' [-Wunused-variable] int i,j; ^ TRAN_Main_Analysis.c:2482:7: warning: unused variable 'tag' [-Wunused-variable] int tag=99; ^~~ TRAN_Main_Analysis.c:2481:7: warning: unused variable 'ID' [-Wunused-variable] int ID; ^~ TRAN_Main_Analysis.c: In function 'MTRAN_Output_Transmission': TRAN_Main_Analysis.c:2703:10: warning: unused variable 'k' [-Wunused-variable] int iw,k; ^ TRAN_Main_Analysis.c: In function 'MTRAN_Output_Current': TRAN_Main_Analysis.c:2811:12: warning: unused variable 'w' [-Wunused-variable] dcomplex w; ^ TRAN_Main_Analysis.c:2808:7: warning: unused variable 'iw' [-Wunused-variable] int iw,i2,i3; ^~ TRAN_Main_Analysis.c: In function 'MTRAN_Input': TRAN_Main_Analysis.c:3315:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp = input_find("= tmp_threshold){ ^ NBO_Krylov.c:8643:11: note: 'tmp_threshold' was declared here double tmp_threshold,sum; ^~~~~~~~~~~~~ NBO_Krylov.c:1139:23: warning: 'kp' may be used uninitialized in this function [-Wmaybe-uninitialized] int jc, jp, kc, kg, kp; ^~ NBO_Krylov.c:1139:11: warning: 'jp' may be used uninitialized in this function [-Wmaybe-uninitialized] int jc, jp, kc, kg, kp; ^~ NBO_Krylov.c:1127:9: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c exx.c: In function 'EXX_New': exx.c:138:9: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] nep = EXX_Index_EP(natom, nshell_ep, self->atom_rc, self->atom_v, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, rc_cut, NULL, NULL, NULL); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx.c:136:9: warning: 'nshell_op' may be used uninitialized in this function [-Wmaybe-uninitialized] nop = EXX_Index_OP(natom, nshell_op, self->atom_rc, self->atom_v, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, NULL, NULL, NULL); ~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_index.o exx_index.c exx_index.c: In function 'EXX_Index_Cmp_OP': exx_index.c:91:25: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int ncd_op, ncell_op, ic0_op; ^~~~~~ exx_index.c: In function 'EXX_Index_OP': exx_index.c:331:47: warning: unused variable 'z' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:44: warning: unused variable 'y' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:41: warning: unused variable 'x' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:34: warning: unused variable 'cc' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^~ exx_index.c: In function 'EXX_Index_EQ': exx_index.c:418:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:418:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:414:53: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int neq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c: In function 'EXX_Index_EP': exx_index.c:561:36: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nshell_op, ncd_op, ncell_op, ic0_op, ncd, ncell, iflag, nep; ^~~~~~ exx_index.c: In function 'EXX_Index_NQ_Full': exx_index.c:690:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:690:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:686:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c:685:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; ^~~ exx_index.c: In function 'EXX_Index_NQ_Reduced': exx_index.c:802:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:802:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:798:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c:797:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step1.o exx_step1.c exx_step1.c: In function 'EXX_Step1': exx_step1.c:63:14: warning: unused variable 'mpistat' [-Wunused-variable] MPI_Status mpistat; ^~~~~~~ exx_step1.c:55:16: warning: unused variable 'nq_sig' [-Wunused-variable] int nq_full, nq_sig; ^~~~~~ exx_step1.c:55:7: warning: unused variable 'nq_full' [-Wunused-variable] int nq_full, nq_sig; ^~~~~~~ exx_step1.c:39:16: warning: unused variable 'z' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:39:13: warning: unused variable 'y' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:39:10: warning: unused variable 'x' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:33:10: warning: unused variable 'j' [-Wunused-variable] int i, j; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step2.o exx_step2.c exx_step2.c: In function 'step2_core': exx_step2.c:116:27: warning: unused variable 'glY' [-Wunused-variable] double *mm_A, *mul_gc, *glY; ^~~ exx_step2.c:116:11: warning: unused variable 'mm_A' [-Wunused-variable] double *mm_A, *mul_gc, *glY; ^~~~ exx_step2.c:113:22: warning: unused variable 'X' [-Wunused-variable] double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; ^ exx_step2.c:113:10: warning: unused variable 'I4' [-Wunused-variable] double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; ^~ exx_step2.c:108:17: warning: unused variable 'nrn0' [-Wunused-variable] int nrn, irn, nrn0; ^~~~ exx_step2.c:102:34: warning: unused variable 'cnt3' [-Wunused-variable] unsigned long long cnt1, cnt2, cnt3; ^~~~ exx_step2.c:100:16: warning: variable 'thresh' set but not used [-Wunused-but-set-variable] double rmin, thresh; ^~~~~~ exx_step2.c:95:17: warning: unused variable 'glf2_max' [-Wunused-variable] const double *glf2_max; ^~~~~~~~ exx_step2.c:94:17: warning: unused variable 'glf1_max' [-Wunused-variable] const double *glf1_max; ^~~~~~~~ exx_step2.c:93:22: warning: unused variable 'ip2' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:17: warning: unused variable 'ip1' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:12: warning: unused variable 'np2' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:7: warning: unused variable 'np1' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:87:22: warning: unused variable 'ngrid' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~~ exx_step2.c:87:7: warning: unused variable 'lmax' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~ exx_step2.c:74:12: warning: variable 'natom' set but not used [-Wunused-but-set-variable] int nop, natom, nshop, nshep; ^~~~~ exx_step2.c:74:7: warning: variable 'nop' set but not used [-Wunused-but-set-variable] int nop, natom, nshop, nshep; ^~~ exx_step2.c:62:16: warning: unused variable 'j' [-Wunused-variable] int i, k, f, j; ^ exx_step2.c:62:10: warning: unused variable 'k' [-Wunused-variable] int i, k, f, j; ^ exx_step2.c: In function 'EXX_Step2': exx_step2.c:355:41: warning: unused variable 'nd' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~ exx_step2.c:355:34: warning: unused variable 'ndglf' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~~ exx_step2.c:340:13: warning: unused variable 'f' [-Wunused-variable] int i, k, f, iop1, iop2, nop; ^ exx_step2.c:340:10: warning: unused variable 'k' [-Wunused-variable] int i, k, f, iop1, iop2, nop; ^ exx_step2.c: In function 'step2_core': exx_step2.c:333:13: warning: 'cnt2' may be used uninitialized in this function [-Wmaybe-uninitialized] *out_cnt2 = cnt2; ~~~~~~~~~~^~~~~~ exx_step2.c:332:13: warning: 'cnt1' may be used uninitialized in this function [-Wmaybe-uninitialized] *out_cnt1 = cnt1; ~~~~~~~~~~^~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_overlap.o exx_file_overlap.c exx_file_overlap.c: In function 'EXX_File_Overlap_Write': exx_file_overlap.c:28:22: warning: unused variable 'nd1' [-Wunused-variable] int myrank, nproc, nd1, iop; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_eri.o exx_file_eri.c exx_file_eri.c: In function 'EXX_File_ERI_Create': exx_file_eri.c:35:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Write': exx_file_eri.c:65:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c:62:17: warning: unused variable 'stat' [-Wunused-variable] int neri, nr, stat; ^~~~ exx_file_eri.c: In function 'EXX_File_ERI_Read_NRecord': exx_file_eri.c:111:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Read_Data_Head': exx_file_eri.c:139:14: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t cb, sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Read': exx_file_eri.c:200:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz, cb; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_interface_openmx.o exx_interface_openmx.c exx_interface_openmx.c: In function 'EXX_OP2EP_Cluster': exx_interface_openmx.c:643:19: warning: variable 'nep' set but not used [-Wunused-but-set-variable] int i, j, k, l, nep; ^~~ exx_interface_openmx.c: In function 'EXX_Fock_Cluster': exx_interface_openmx.c:765:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:764:20: warning: unused variable 'iproc' [-Wunused-variable] int nproc, myid, iproc; ^~~~~ exx_interface_openmx.c:758:45: warning: variable 'tnoB' set but not used [-Wunused-but-set-variable] int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; ^~~~ exx_interface_openmx.c:758:20: warning: variable 'tnoA' set but not used [-Wunused-but-set-variable] int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; ^~~~ exx_interface_openmx.c:753:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:753:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:746:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:746:24: warning: unused variable 'irn' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:746:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^ exx_interface_openmx.c: In function 'EXX_Fock_Band': exx_interface_openmx.c:1047:36: warning: variable 'si2' set but not used [-Wunused-but-set-variable] double kRn, kRmp, co1, si1, co2, si2; ^~~ exx_interface_openmx.c:1047:31: warning: variable 'co2' set but not used [-Wunused-but-set-variable] double kRn, kRmp, co1, si1, co2, si2; ^~~ exx_interface_openmx.c:1043:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:1028:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1028:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1021:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:1021:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^ exx_interface_openmx.c: In function 'EXX_Energy_Band': exx_interface_openmx.c:1237:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:1227:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1227:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1223:63: warning: variable 'icell2' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; ^~~~~~ exx_interface_openmx.c:1223:55: warning: variable 'icell1' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; ^~~~~~ exx_interface_openmx.c:1221:26: warning: variable 'Bnum' set but not used [-Wunused-but-set-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~ exx_interface_openmx.c:1221:19: warning: unused variable 'GB_AN' [-Wunused-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~~ exx_interface_openmx.c:1221:13: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~ exx_interface_openmx.c:1221:7: warning: unused variable 'GA_AN' [-Wunused-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~~ exx_interface_openmx.c:1219:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep, spin; ^~~ exx_interface_openmx.c:1219:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep, spin; ^ exx_interface_openmx.c:1218:22: warning: unused variable 'iproc' [-Wunused-variable] int myrank, nproc, iproc; ^~~~~ In file included from exx_interface_openmx.c:10: exx_interface_openmx.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_interface_openmx.c:10: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_interface_openmx.c:10: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': exx_interface_openmx.c:256:11: warning: 'rc_cut' may be used uninitialized in this function [-Wmaybe-uninitialized] g_exx = EXX_New(natom, atom_v, atom_sp, nspec, spec_rc, spec_nb, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, w_scr, rc_cut, system_type, g_exx_cachedir); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx_interface_openmx.c:256:11: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_debug.o exx_debug.c exx_debug.c: In function 'EXX_Debug_Copy_DM': exx_debug.c:22:20: warning: unused variable 'diff' [-Wunused-variable] double dm1, dm2, diff; ^~~~ exx_debug.c:22:15: warning: unused variable 'dm2' [-Wunused-variable] double dm1, dm2, diff; ^~~ exx_debug.c:22:10: warning: unused variable 'dm1' [-Wunused-variable] double dm1, dm2, diff; ^~~ exx_debug.c:20:17: warning: unused variable 'iatm' [-Wunused-variable] int iep, nep, iatm, nb, nb1, nb2, nbmax; ^~~~ exx_debug.c:18:34: warning: unused variable 'iproc' [-Wunused-variable] int spin, i, j, myrank, nproc, iproc, ib; ^~~~~ exx_debug.c: In function 'EXX_Debug_Check_DM': exx_debug.c:191:12: warning: unused variable 'ia2' [-Wunused-variable] int ia1, ia2, l1, l2, l3, iep, Rn; ^~~ exx_debug.c:191:7: warning: unused variable 'ia1' [-Wunused-variable] int ia1, ia2, l1, l2, l3, iep, Rn; ^~~ exx_debug.c:189:33: warning: unused variable 'Anum' [-Wunused-variable] int i, j, spin, MA_AN, GA_AN, Anum, LB_AN, GB_AN; ^~~~ In file included from exx_debug.c:4: exx_debug.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_debug.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_debug.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ exx_debug.c: In function 'EXX_Initial_DM': exx_debug.c:137:14: warning: 'spin' may be used uninitialized in this function [-Wmaybe-uninitialized] exx_CDM[spin][iep][i][i].r = den; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.c In file included from exx_xc.c:11: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_xc.c:11: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_xc.c:11: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_rhox.o exx_rhox.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri.o liberi-091216/source/eri.c exx_rhox.c: In function 'EXX_Output_DM': exx_rhox.c:21:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_rhox.c:16:38: warning: unused variable 'icell' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:16:31: warning: unused variable 'iatm2' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:16:24: warning: unused variable 'iatm1' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:15:15: warning: unused variable 'nproc' [-Wunused-variable] int myrank, nproc; ^~~~~ exx_rhox.c:15:7: warning: unused variable 'myrank' [-Wunused-variable] int myrank, nproc; ^~~~~~ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:92:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_rhox.c:87:38: warning: unused variable 'icell' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:87:31: warning: unused variable 'iatm2' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:87:24: warning: unused variable 'iatm1' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ In file included from exx_rhox.c:7: exx_rhox.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:163:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(&exx_DM[spin][iep][i][j].r, sizeof(double), 1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx_rhox.c:164:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(&exx_DM[spin][iep][i][j].i, sizeof(double), 1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from exx_rhox.c:7: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_rhox.c:7: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ liberi-091216/source/eri.c: In function 'ERI_Overlap': liberi-091216/source/eri.c:133:43: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^~~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:532:17: note: expected 'const double **' but argument is of type 'double **' const double *da1[3], ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:133:56: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^~~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:534:17: note: expected 'const double **' but argument is of type 'double **' const double *da2[3], ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:45:26: warning: unused variable 'j' [-Wunused-variable] int ngrid, lmax, jmax, j; ^ liberi-091216/source/eri.c:45:20: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] int ngrid, lmax, jmax, j; ^~~~ liberi-091216/source/eri.c:45:7: warning: variable 'ngrid' set but not used [-Wunused-but-set-variable] int ngrid, lmax, jmax, j; ^~~~~ liberi-091216/source/eri.c: In function 'ERI_Integral': liberi-091216/source/eri.c:228:35: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:574:17: note: expected 'double (*)[3][2]' but argument is of type 'double *' double dI4[4][3][2], ~~~~~~~~~~~~~~^~~~~~~~~~~~ liberi-091216/source/eri.c:228:50: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:577:17: note: expected 'const double **' but argument is of type 'double **' const double *dF1[3], /* (IN) Overlap matrix */ ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:228:56: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:578:17: note: expected 'const double **' but argument is of type 'double **' const double *dF2[3], /* (IN) */ ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:191:23: warning: unused variable 'clk3' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c:191:17: warning: unused variable 'clk2' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c:191:11: warning: unused variable 'clk1' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c: In function 'orbital_T': liberi-091216/source/eri.c:268:17: warning: variable 'kmesh' set but not used [-Wunused-but-set-variable] const double *kmesh; ^~~~~ At top level: liberi-091216/source/eri.c:330:15: warning: 'orbital_r' defined but not used [-Wunused-function] static double orbital_r( ^~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_ll.o liberi-091216/source/eri_ll.c liberi-091216/source/eri_ll.c: In function 'ERI_Required_Size': liberi-091216/source/eri_ll.c:210:17: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] int nq, type, jmax; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_sf.o liberi-091216/source/eri_sf.c liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': liberi-091216/source/eri_ll.c:597:26: warning: variable 'm1' set but not used [-Wunused-but-set-variable] int j, j1, j2, ir, l1, m1, l2, m2; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': liberi-091216/source/eri_ll.c:755:29: warning: variable 'm1' set but not used [-Wunused-but-set-variable] int i, j, ir, j1, j2, l1, m1, l2, m2; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1033:14: warning: unused variable 'j2m' [-Wunused-variable] const int *j2m = g_itbl_j2m; ^~~ liberi-091216/source/eri_ll.c:1032:14: warning: unused variable 'j2l' [-Wunused-variable] const int *j2l = g_itbl_j2l; ^~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': liberi-091216/source/eri_ll.c:1178:49: warning: variable 'm' set but not used [-Wunused-but-set-variable] int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; ^ liberi-091216/source/eri_ll.c:1178:46: warning: variable 'l' set but not used [-Wunused-but-set-variable] int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': liberi-091216/source/eri_ll.c:1672:18: warning: unused variable 'gnt_r' [-Wunused-variable] double k, gnt, gnt_r[2], sum[2], FG[2], int1[2], sum2[2]; ^~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_PrejY': liberi-091216/source/eri_ll.c:2165:13: warning: unused variable 'z' [-Wunused-variable] double k, z; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post': liberi-091216/source/eri_ll.c:2316:15: warning: unused variable 'sh' [-Wunused-variable] double gnt, sh, sum; ^~ liberi-091216/source/eri_ll.c:2315:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2315:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2314:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post2': liberi-091216/source/eri_ll.c:2413:15: warning: unused variable 'sh' [-Wunused-variable] double gnt, sh, sum; ^~ liberi-091216/source/eri_ll.c:2412:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2412:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2411:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_X': liberi-091216/source/eri_ll.c:2488:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2488:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2488:7: warning: unused variable 'iR' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2487:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ liberi-091216/source/eri_sf.c: In function 'sph_bessel_drec': liberi-091216/source/eri_sf.c:214:39: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] double j0, j1, sf, tmp, si, co, ix, ix2, tsb[1024], huge; ^~~ liberi-091216/source/eri_sf.c: In function 'ERI_Gaunt': liberi-091216/source/eri_sf.c:529:10: warning: unused variable 'result' [-Wunused-variable] double result, cg1, cg2; ^~~~~~ liberi-091216/source/eri_sf.c:528:28: warning: unused variable 'tmp3' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:22: warning: unused variable 'tmp2' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:16: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:10: warning: unused variable 'tmp0' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ At top level: liberi-091216/source/eri_sf.c:114:13: warning: 'ERI_RCSH_Coeff_Inverse' defined but not used [-Wunused-function] static void ERI_RCSH_Coeff_Inverse(int m, double c[2], double d[2]) ^~~~~~~~~~~~~~~~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Alpha': liberi-091216/source/eri_ll.c:375:32: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndalp + jmax); ~~~~~~~^~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Overlap': liberi-091216/source/eri_ll.c:395:30: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndp + jmax0); ~~~~~^~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_GLF': liberi-091216/source/eri_ll.c:415:32: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndglf + jmax0); ~~~~~~~^~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_interpolate.o liberi-091216/source/eri_interpolate.c liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': liberi-091216/source/eri_ll.c:604:7: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndalp; ^~~~~ liberi-091216/source/eri_interpolate.c: In function 'extrapolate': liberi-091216/source/eri_interpolate.c:297:10: warning: variable 'c' set but not used [-Wunused-but-set-variable] double c; ^ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': liberi-091216/source/eri_ll.c:770:7: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndalp; ^~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_gtbl.o liberi-091216/source/eri_gtbl.c liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1071:14: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1035:7: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndp, ndalp; ^~~ liberi-091216/source/eri_gtbl.c: In function 'gtbl_nmax': liberi-091216/source/eri_gtbl.c:72:36: warning: unused variable 'j2' [-Wunused-variable] int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; ^~ liberi-091216/source/eri_gtbl.c:72:24: warning: unused variable 'j1' [-Wunused-variable] int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': liberi-091216/source/eri_ll.c:1220:18: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1185:7: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndp, ndalp; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/eri_sbt.o liberi-091216/source/sbt/eri_sbt.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_fsbt.o liberi-091216/source/sbt/log/eri_fsbt.c liberi-091216/source/eri_ll.c: In function 'ERI_Transform_Overlap': liberi-091216/source/eri_ll.c:1492:12: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] pmax = &P[ndp]; ^ liberi-091216/source/eri_ll.c: In function 'ERI_GL_Interpolate': liberi-091216/source/eri_ll.c:1594:16: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] glfmax = &glF[ndglf]; ^ liberi-091216/source/eri_ll.c:1595:14: warning: 'ndf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax = &F[ndf]; ^ liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Input': liberi-091216/source/sbt/log/eri_fsbt.c:255:17: warning: unused variable 'Mmesh' [-Wunused-variable] fftw_complex *Mmesh = ptr->M; ^~~~~ liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Output': liberi-091216/source/sbt/log/eri_fsbt.c:286:10: warning: unused variable 'rho' [-Wunused-variable] double rho, kap, t, p, c, s, e; ^~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': liberi-091216/source/eri_ll.c:1721:14: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_d': liberi-091216/source/eri_ll.c:1938:14: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_logfsbt.o liberi-091216/source/sbt/log/eri_logfsbt.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/linear/eri_linfsbt.o liberi-091216/source/sbt/linear/eri_linfsbt.c liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'segment_cubic': liberi-091216/source/sbt/linear/eri_linfsbt.c:294:53: warning: unused variable 'c3i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:48: warning: unused variable 'c3r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:43: warning: unused variable 'c2i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:38: warning: unused variable 'c2r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:33: warning: unused variable 'c1i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:28: warning: unused variable 'c1r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:23: warning: unused variable 'c0i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:18: warning: unused variable 'c0r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:14: warning: unused variable 'dy' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:10: warning: unused variable 'dx' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_twoway_new': liberi-091216/source/sbt/linear/eri_linfsbt.c:454:40: warning: unused variable 'dn7' [-Wunused-variable] double dn1, dn2, dn3, dn4, dn5, dn6, dn7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_upward_new': liberi-091216/source/sbt/linear/eri_linfsbt.c:602:40: warning: unused variable 'dn7' [-Wunused-variable] double dn1, dn2, dn3, dn4, dn5, dn6, dn7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:600:13: warning: unused variable 'j' [-Wunused-variable] int n, i, j; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'calculate_gamma': liberi-091216/source/sbt/linear/eri_linfsbt.c:793:42: warning: unused variable 'g7' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:38: warning: unused variable 'g6' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:34: warning: unused variable 'g5' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:30: warning: unused variable 'g4' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:26: warning: unused variable 'g3' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:22: warning: unused variable 'g2' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:17: warning: unused variable 'tmp' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:10: warning: unused variable 'x' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_switch': liberi-091216/source/sbt/linear/eri_linfsbt.c:941:17: warning: unused variable 'iodd' [-Wunused-variable] int n, ieven, iodd; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:941:10: warning: unused variable 'ieven' [-Wunused-variable] int n, ieven, iodd; ^~~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:941:7: warning: unused variable 'n' [-Wunused-variable] int n, ieven, iodd; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_in': liberi-091216/source/sbt/linear/eri_linfsbt.c:961:7: warning: unused variable 'i' [-Wunused-variable] int i; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_out': liberi-091216/source/sbt/linear/eri_linfsbt.c:999:22: warning: unused variable 'twon' [-Wunused-variable] double fact, twop, twon; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:999:16: warning: unused variable 'twop' [-Wunused-variable] double fact, twop, twon; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:999:10: warning: unused variable 'fact' [-Wunused-variable] double fact, twop, twon; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -o DosMain.o -c DosMain.c DosMain.c: In function 'Dos_Histgram': DosMain.c:372:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Dos_Gaussian': DosMain.c:487:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'DosDC_Gaussian': DosMain.c:667:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:660:16: warning: unused variable 'k' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^ DosMain.c:660:14: warning: unused variable 'j' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^ DosMain.c: In function 'Dos_NEGF': DosMain.c:839:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:832:18: warning: unused variable 'factor' [-Wunused-variable] double eg,x,xa,factor,wval; ^~~~~~ DosMain.c:832:15: warning: unused variable 'xa' [-Wunused-variable] double eg,x,xa,factor,wval; ^~ DosMain.c:832:13: warning: unused variable 'x' [-Wunused-variable] double eg,x,xa,factor,wval; ^ DosMain.c:832:10: warning: unused variable 'eg' [-Wunused-variable] double eg,x,xa,factor,wval; ^~ DosMain.c:830:22: warning: unused variable 'iecenter' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^~~~~~~~ DosMain.c:828:7: warning: unused variable 'iewidth' [-Wunused-variable] int iewidth,ie; ^~~~~~~ DosMain.c:827:10: warning: unused variable 'pi2' [-Wunused-variable] double pi2; ^~~ DosMain.c: In function 'Dos_Tetrahedron': DosMain.c:986:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Spectra_Gaussian': DosMain.c:1179:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:1175:28: warning: unused variable 'dE' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~ DosMain.c:1175:20: warning: unused variable 'MulP' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~~~ DosMain.c: In function 'SpectraDC_Gaussian': DosMain.c:1537:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:1528:14: warning: unused variable 'i_Dos' [-Wunused-variable] int N_Dos, i_Dos[10]; ^~~~~ DosMain.c:1528:7: warning: unused variable 'N_Dos' [-Wunused-variable] int N_Dos, i_Dos[10]; ^~~~~ DosMain.c:1526:15: warning: unused variable 'rval' [-Wunused-variable] double eg,x,rval,xa,tmp1; ^~~~ DosMain.c:1524:16: warning: unused variable 'k' [-Wunused-variable] int i,spin,j,k; ^ DosMain.c:1524:14: warning: unused variable 'j' [-Wunused-variable] int i,spin,j,k; ^ DosMain.c: In function 'Spectra_Tetrahedron': DosMain.c:1854:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Spectra_NEGF': DosMain.c:2317:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:2313:28: warning: unused variable 'dE' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~ DosMain.c:2313:20: warning: unused variable 'MulP' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~~~ DosMain.c:2310:19: warning: unused variable 'iecenter' [-Wunused-variable] int iewidth,ie,iecenter; ^~~~~~~~ DosMain.c:2310:8: warning: unused variable 'iewidth' [-Wunused-variable] int iewidth,ie,iecenter; ^~~~~~~ DosMain.c:2309:14: warning: unused variable 'factor' [-Wunused-variable] double pi2,factor; ^~~~~~ DosMain.c:2309:10: warning: unused variable 'pi2' [-Wunused-variable] double pi2,factor; ^~~ DosMain.c:2306:20: warning: unused variable 'xa' [-Wunused-variable] double eg,x,rval,xa; ^~ DosMain.c:2306:13: warning: unused variable 'x' [-Wunused-variable] double eg,x,rval,xa; ^ DosMain.c:2306:10: warning: unused variable 'eg' [-Wunused-variable] double eg,x,rval,xa; ^~ DosMain.c: In function 'input_file_eg': DosMain.c:2699:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find(" Your input file was normally read. The system includes 2 species and 12 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species C were normally found. VPSs of species H were normally found. H_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 12 estimated weight= 12.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 The system is molecule. lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Required cutoff energy (Ryd) for 3D-grids = 200.0000 Used cutoff energy (Ryd) for 3D-grids = 205.1405, 205.1405, 203.0526 Num. of grids of a-, b-, and c-axes = 112, 112, 60 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.219343195103, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.219343195103, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.220468032001 |gtv_a| = 0.219343195103 |gtv_b| = 0.219343195103 |gtv_c| = 0.220468032001 Num. of grids overlapping with atom 1 = 49344 Num. of grids overlapping with atom 2 = 49354 Num. of grids overlapping with atom 3 = 49362 Num. of grids overlapping with atom 4 = 49344 Num. of grids overlapping with atom 5 = 49354 Num. of grids overlapping with atom 6 = 49362 Num. of grids overlapping with atom 7 = 49346 Num. of grids overlapping with atom 8 = 49352 Num. of grids overlapping with atom 9 = 49360 Num. of grids overlapping with atom 10 = 49346 Num. of grids overlapping with atom 11 = 49352 Num. of grids overlapping with atom 12 = 49360 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 1.9963 1.9963 sum 3.9926 2 C MulP 1.9963 1.9963 sum 3.9925 3 C MulP 1.9963 1.9963 sum 3.9925 4 C MulP 1.9963 1.9963 sum 3.9926 5 C MulP 1.9963 1.9963 sum 3.9925 6 C MulP 1.9963 1.9963 sum 3.9925 7 H MulP 0.5037 0.5037 sum 1.0075 8 H MulP 0.5037 0.5037 sum 1.0075 9 H MulP 0.5037 0.5037 sum 1.0075 10 H MulP 0.5037 0.5037 sum 1.0075 11 H MulP 0.5037 0.5037 sum 1.0075 12 H MulP 0.5037 0.5037 sum 1.0075 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -11.807087965685 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0147 2.0147 sum 4.0293 2 C MulP 2.0147 2.0147 sum 4.0293 3 C MulP 2.0147 2.0147 sum 4.0293 4 C MulP 2.0147 2.0147 sum 4.0293 5 C MulP 2.0147 2.0147 sum 4.0293 6 C MulP 2.0146 2.0146 sum 4.0293 7 H MulP 0.4853 0.4853 sum 0.9707 8 H MulP 0.4853 0.4853 sum 0.9707 9 H MulP 0.4853 0.4853 sum 0.9707 10 H MulP 0.4853 0.4853 sum 0.9707 11 H MulP 0.4853 0.4853 sum 0.9707 12 H MulP 0.4853 0.4853 sum 0.9707 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070030602526 Uele = -12.281188255886 dUele = 0.474100290201 NormRD = 1.812137268648 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2420 2.2420 sum 4.4840 2 C MulP 2.2420 2.2420 sum 4.4840 3 C MulP 2.2420 2.2420 sum 4.4840 4 C MulP 2.2420 2.2420 sum 4.4840 5 C MulP 2.2420 2.2420 sum 4.4840 6 C MulP 2.2420 2.2420 sum 4.4840 7 H MulP 0.2580 0.2580 sum 0.5160 8 H MulP 0.2580 0.2580 sum 0.5160 9 H MulP 0.2580 0.2580 sum 0.5160 10 H MulP 0.2580 0.2580 sum 0.5160 11 H MulP 0.2580 0.2580 sum 0.5160 12 H MulP 0.2580 0.2580 sum 0.5160 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.121515339643 Uele = -18.453719725612 dUele = 6.172531469725 NormRD = 1.179545748085 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2331 2.2331 sum 4.4662 2 C MulP 2.2331 2.2331 sum 4.4662 3 C MulP 2.2331 2.2331 sum 4.4661 4 C MulP 2.2331 2.2331 sum 4.4662 5 C MulP 2.2331 2.2331 sum 4.4662 6 C MulP 2.2331 2.2331 sum 4.4661 7 H MulP 0.2669 0.2669 sum 0.5338 8 H MulP 0.2669 0.2669 sum 0.5338 9 H MulP 0.2669 0.2669 sum 0.5339 10 H MulP 0.2669 0.2669 sum 0.5338 11 H MulP 0.2669 0.2669 sum 0.5338 12 H MulP 0.2669 0.2669 sum 0.5339 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -18.212665837341 dUele = 0.241053888271 NormRD = 0.991005702620 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1656 2.1656 sum 4.3311 2 C MulP 2.1656 2.1656 sum 4.3311 3 C MulP 2.1656 2.1656 sum 4.3311 4 C MulP 2.1656 2.1656 sum 4.3311 5 C MulP 2.1656 2.1656 sum 4.3311 6 C MulP 2.1656 2.1656 sum 4.3311 7 H MulP 0.3344 0.3344 sum 0.6689 8 H MulP 0.3344 0.3344 sum 0.6689 9 H MulP 0.3344 0.3344 sum 0.6689 10 H MulP 0.3344 0.3344 sum 0.6689 11 H MulP 0.3344 0.3344 sum 0.6689 12 H MulP 0.3344 0.3344 sum 0.6689 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -16.422350905368 dUele = 1.790314931973 NormRD = 0.269366427837 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1468 2.1468 sum 4.2936 2 C MulP 2.1468 2.1468 sum 4.2936 3 C MulP 2.1468 2.1468 sum 4.2936 4 C MulP 2.1468 2.1468 sum 4.2936 5 C MulP 2.1468 2.1468 sum 4.2936 6 C MulP 2.1468 2.1468 sum 4.2936 7 H MulP 0.3532 0.3532 sum 0.7064 8 H MulP 0.3532 0.3532 sum 0.7064 9 H MulP 0.3532 0.3532 sum 0.7064 10 H MulP 0.3532 0.3532 sum 0.7064 11 H MulP 0.3532 0.3532 sum 0.7064 12 H MulP 0.3532 0.3532 sum 0.7064 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.939028795327 dUele = 0.483322110041 NormRD = 0.085294615504 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.762689363080 dUele = 0.176339432247 NormRD = 0.013940119035 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1401 2.1401 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.761114206024 dUele = 0.001575157056 NormRD = 0.000432494761 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760835299661 dUele = 0.000278906363 NormRD = 0.000041636876 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760905033520 dUele = 0.000069733859 NormRD = 0.000030036148 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760907379201 dUele = 0.000002345681 NormRD = 0.000002030240 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906658715 dUele = 0.000000720486 NormRD = 0.000001351631 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906285769 dUele = 0.000000372945 NormRD = 0.000000006367 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906279840 dUele = 0.000000005929 NormRD = 0.000000002436 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906280353 dUele = 0.000000000513 NormRD = 0.000000001759 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00001883 Dx Dy Dz Total 0.00001166 0.00001478 -0.00000000 Core -0.00004803 -0.00009606 0.00000000 Electron 0.00005969 0.00011085 -0.00000000 Back ground -0.00000000 0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -15.760906280353 Ukin = 24.572738781367 UH0 = -131.905756072662 UH1 = 0.377895405452 Una = -18.783571420156 Unl = -1.949464098545 Uxc0 = -6.373621509081 Uxc1 = -6.373621509081 Ucore = 102.688243958898 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -37.747156463809 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 8.40982 Set_OLP_Kin = 0.31796 Set_Nonlocal = 0.70150 Set_ProExpn_VNA = 0.84298 Set_Hamiltonian = 1.20407 Poisson = 0.86990 diagonalization = 0.01989 Mixing_DM = 0.00177 Force = 0.88305 Total_Energy = 2.51592 Set_Aden_Grid = 0.09548 Set_Orbitals_Grid = 0.17678 Set_Density_Grid = 0.76376 RestartFileDFT = 0.00309 Mulliken_Charge = 0.00374 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 16.378 0 16.378 readfile = 0 5.659 0 5.659 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.484 0 1.484 DFT = 0 8.410 0 8.410 *** In DFT *** Set_OLP_Kin = 0 0.318 0 0.318 Set_Nonlocal = 0 0.701 0 0.701 Set_ProExpn_VNA = 0 0.843 0 0.843 Set_Hamiltonian = 0 1.204 0 1.204 Poisson = 0 0.870 0 0.870 Diagonalization = 0 0.020 0 0.020 Mixing_DM = 0 0.002 0 0.002 Force = 0 0.883 0 0.883 Total_Energy = 0 2.516 0 2.516 Set_Aden_Grid = 0 0.095 0 0.095 Set_Orbitals_Grid = 0 0.177 0 0.177 Set_Density_Grid = 0 0.764 0 0.764 RestartFileDFT = 0 0.003 0 0.003 Mulliken_Charge = 0 0.004 0 0.004 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.010 0 0.010 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 1.804555393029 Your input file was normally read. The system includes 1 species and 60 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 60 estimated weight= 60.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 1 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 1 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 1 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... The system is bulk. lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Required cutoff energy (Ryd) for 3D-grids = 140.0000 Used cutoff energy (Ryd) for 3D-grids = 135.4248, 135.4248, 135.4248 Num. of grids of a-, b-, and c-axes = 84, 84, 84 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.269960855511, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.269960855511, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.269960855511 |gtv_a| = 0.269960855511 |gtv_b| = 0.269960855511 |gtv_c| = 0.269960855511 Num. of grids overlapping with atom 1 = 26601 Num. of grids overlapping with atom 2 = 26604 Num. of grids overlapping with atom 3 = 26612 Num. of grids overlapping with atom 4 = 26635 Num. of grids overlapping with atom 5 = 26632 Num. of grids overlapping with atom 6 = 26620 Num. of grids overlapping with atom 7 = 26627 Num. of grids overlapping with atom 8 = 26607 Num. of grids overlapping with atom 9 = 26607 Num. of grids overlapping with atom 10 = 26606 Num. of grids overlapping with atom 11 = 26635 Num. of grids overlapping with atom 12 = 26616 Num. of grids overlapping with atom 13 = 26637 Num. of grids overlapping with atom 14 = 26610 Num. of grids overlapping with atom 15 = 26611 Num. of grids overlapping with atom 16 = 26619 Num. of grids overlapping with atom 17 = 26637 Num. of grids overlapping with atom 18 = 26629 Num. of grids overlapping with atom 19 = 26608 Num. of grids overlapping with atom 20 = 26606 .......... ...... ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 2.0001 2.0001 sum 4.0003 2 C MulP 1.9919 1.9919 sum 3.9837 3 C MulP 2.0061 2.0061 sum 4.0122 4 C MulP 2.0061 2.0061 sum 4.0122 5 C MulP 1.9923 1.9923 sum 3.9847 6 C MulP 2.0089 2.0089 sum 4.0178 7 C MulP 1.9922 1.9922 sum 3.9844 8 C MulP 2.0009 2.0009 sum 4.0018 9 C MulP 1.9925 1.9925 sum 3.9849 10 C MulP 2.0072 2.0072 sum 4.0143 11 C MulP 2.0008 2.0008 sum 4.0017 12 C MulP 1.9933 1.9933 sum 3.9865 13 C MulP 2.0072 2.0072 sum 4.0145 14 C MulP 2.0079 2.0079 sum 4.0159 15 C MulP 1.9914 1.9914 sum 3.9828 16 C MulP 1.9937 1.9937 sum 3.9874 17 C MulP 1.9995 1.9995 sum 3.9989 18 C MulP 1.9928 1.9928 sum 3.9857 19 C MulP 2.0068 2.0068 sum 4.0137 20 C MulP 2.0062 2.0062 sum 4.0124 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -88.053364029870 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0028 2.0028 sum 4.0056 2 C MulP 1.9977 1.9977 sum 3.9954 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 1.9997 1.9997 sum 3.9993 5 C MulP 1.9979 1.9979 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9983 1.9983 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0065 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0009 15 C MulP 1.9980 1.9980 sum 3.9961 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0064 18 C MulP 1.9985 1.9985 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020592295209 Uele = -107.726799575835 dUele = 19.673435545964 NormRD = 3.683552051031 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0055 2 C MulP 1.9977 1.9977 sum 3.9953 3 C MulP 2.0001 2.0001 sum 4.0001 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9978 1.9978 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9982 1.9982 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0064 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0010 15 C MulP 1.9980 1.9980 sum 3.9960 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0063 18 C MulP 1.9984 1.9984 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -108.342196986096 dUele = 0.615397410261 NormRD = 3.610261734685 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0041 2 C MulP 1.9971 1.9971 sum 3.9941 3 C MulP 2.0008 2.0008 sum 4.0015 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9972 1.9972 sum 3.9944 6 C MulP 2.0009 2.0009 sum 4.0019 7 C MulP 1.9980 1.9980 sum 3.9960 8 C MulP 2.0031 2.0031 sum 4.0062 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 2.0006 2.0006 sum 4.0012 11 C MulP 2.0028 2.0028 sum 4.0055 12 C MulP 1.9981 1.9981 sum 3.9962 13 C MulP 2.0011 2.0011 sum 4.0021 14 C MulP 2.0011 2.0011 sum 4.0023 15 C MulP 1.9976 1.9976 sum 3.9951 16 C MulP 1.9974 1.9974 sum 3.9948 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9981 1.9981 sum 3.9962 19 C MulP 2.0011 2.0011 sum 4.0022 20 C MulP 2.0006 2.0006 sum 4.0012 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -120.031340833955 dUele = 11.689143847859 NormRD = 2.217938000585 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0043 2 C MulP 1.9968 1.9968 sum 3.9937 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0008 2.0008 sum 4.0015 5 C MulP 1.9970 1.9970 sum 3.9939 6 C MulP 2.0011 2.0011 sum 4.0022 7 C MulP 1.9977 1.9977 sum 3.9955 8 C MulP 2.0032 2.0032 sum 4.0065 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0007 2.0007 sum 4.0014 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9973 1.9973 sum 3.9946 16 C MulP 1.9973 1.9973 sum 3.9946 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9979 1.9979 sum 3.9958 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0017 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -127.641735312217 dUele = 7.610394478262 NormRD = 1.366717391593 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0019 2.0019 sum 4.0038 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0012 2.0012 sum 4.0023 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9964 1.9964 sum 3.9927 6 C MulP 2.0016 2.0016 sum 4.0032 7 C MulP 1.9977 1.9977 sum 3.9954 8 C MulP 2.0034 2.0034 sum 4.0067 9 C MulP 1.9978 1.9978 sum 3.9956 10 C MulP 2.0004 2.0004 sum 4.0007 11 C MulP 2.0030 2.0030 sum 4.0060 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0012 2.0012 sum 4.0024 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9969 1.9969 sum 3.9939 16 C MulP 1.9970 1.9970 sum 3.9940 17 C MulP 2.0022 2.0022 sum 4.0043 18 C MulP 1.9976 1.9976 sum 3.9952 19 C MulP 2.0015 2.0015 sum 4.0029 20 C MulP 1.9997 1.9997 sum 3.9994 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -142.115662249851 dUele = 14.473926937634 NormRD = 0.042899606996 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0054 2.0054 sum 4.0107 2 C MulP 1.9981 1.9981 sum 3.9961 3 C MulP 2.0008 2.0008 sum 4.0017 4 C MulP 2.0006 2.0006 sum 4.0011 5 C MulP 1.9982 1.9982 sum 3.9964 6 C MulP 1.9994 1.9994 sum 3.9988 7 C MulP 1.9971 1.9971 sum 3.9942 8 C MulP 2.0051 2.0051 sum 4.0102 9 C MulP 1.9963 1.9963 sum 3.9927 10 C MulP 2.0020 2.0020 sum 4.0039 11 C MulP 2.0037 2.0037 sum 4.0074 12 C MulP 1.9976 1.9976 sum 3.9952 13 C MulP 2.0021 2.0021 sum 4.0042 14 C MulP 2.0027 2.0027 sum 4.0055 15 C MulP 1.9981 1.9981 sum 3.9963 16 C MulP 1.9986 1.9986 sum 3.9972 17 C MulP 2.0053 2.0053 sum 4.0106 18 C MulP 1.9987 1.9987 sum 3.9975 19 C MulP 2.0021 2.0021 sum 4.0043 20 C MulP 2.0052 2.0052 sum 4.0105 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.865184200824 dUele = 1.749521950972 NormRD = 0.037412104498 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0010 2.0010 sum 4.0020 2 C MulP 1.9951 1.9951 sum 3.9903 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 1.9996 1.9996 sum 3.9992 5 C MulP 1.9958 1.9958 sum 3.9916 6 C MulP 2.0014 2.0014 sum 4.0027 7 C MulP 1.9973 1.9973 sum 3.9946 8 C MulP 2.0028 2.0028 sum 4.0057 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 1.9979 1.9979 sum 3.9958 11 C MulP 2.0033 2.0033 sum 4.0065 12 C MulP 1.9970 1.9970 sum 3.9940 13 C MulP 1.9991 1.9991 sum 3.9981 14 C MulP 1.9983 1.9983 sum 3.9966 15 C MulP 1.9957 1.9957 sum 3.9914 16 C MulP 1.9955 1.9955 sum 3.9910 17 C MulP 2.0013 2.0013 sum 4.0025 18 C MulP 1.9963 1.9963 sum 3.9925 19 C MulP 2.0001 2.0001 sum 4.0002 20 C MulP 1.9962 1.9962 sum 3.9924 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.926628074039 dUele = 0.061443873215 NormRD = 0.036835120840 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0042 2 C MulP 1.9967 1.9967 sum 3.9933 3 C MulP 2.0016 2.0016 sum 4.0033 4 C MulP 2.0023 2.0023 sum 4.0047 5 C MulP 1.9963 1.9963 sum 3.9927 6 C MulP 2.0027 2.0027 sum 4.0054 7 C MulP 1.9982 1.9982 sum 3.9964 8 C MulP 2.0039 2.0039 sum 4.0078 9 C MulP 1.9981 1.9981 sum 3.9962 10 C MulP 2.0030 2.0030 sum 4.0060 11 C MulP 2.0036 2.0036 sum 4.0072 12 C MulP 1.9985 1.9985 sum 3.9971 13 C MulP 2.0030 2.0030 sum 4.0060 14 C MulP 2.0033 2.0033 sum 4.0066 15 C MulP 1.9974 1.9974 sum 3.9948 16 C MulP 1.9971 1.9971 sum 3.9943 17 C MulP 2.0026 2.0026 sum 4.0052 18 C MulP 1.9980 1.9980 sum 3.9959 19 C MulP 2.0017 2.0017 sum 4.0034 20 C MulP 2.0010 2.0010 sum 4.0020 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.247969996269 dUele = 0.321341922229 NormRD = 0.014792027302 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0061 2 C MulP 1.9967 1.9967 sum 3.9934 3 C MulP 2.0006 2.0006 sum 4.0011 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9969 1.9969 sum 3.9938 6 C MulP 2.0000 2.0000 sum 4.0001 7 C MulP 1.9968 1.9968 sum 3.9937 8 C MulP 2.0036 2.0036 sum 4.0072 9 C MulP 1.9967 1.9967 sum 3.9934 10 C MulP 1.9990 1.9990 sum 3.9980 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9971 1.9971 sum 3.9942 13 C MulP 2.0006 2.0006 sum 4.0012 14 C MulP 2.0007 2.0007 sum 4.0014 15 C MulP 1.9969 1.9969 sum 3.9937 16 C MulP 1.9975 1.9975 sum 3.9951 17 C MulP 2.0033 2.0033 sum 4.0066 18 C MulP 1.9978 1.9978 sum 3.9956 19 C MulP 2.0019 2.0019 sum 4.0039 20 C MulP 2.0017 2.0017 sum 4.0035 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.303190909843 dUele = 0.055220913574 NormRD = 0.008385362226 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0062 2 C MulP 1.9968 1.9968 sum 3.9936 3 C MulP 2.0015 2.0015 sum 4.0031 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9971 1.9971 sum 3.9942 6 C MulP 2.0014 2.0014 sum 4.0029 7 C MulP 1.9978 1.9978 sum 3.9955 8 C MulP 2.0042 2.0042 sum 4.0083 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0014 2.0014 sum 4.0027 11 C MulP 2.0038 2.0038 sum 4.0076 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0012 2.0012 sum 4.0023 14 C MulP 2.0010 2.0010 sum 4.0020 15 C MulP 1.9971 1.9971 sum 3.9942 16 C MulP 1.9969 1.9969 sum 3.9937 17 C MulP 2.0028 2.0028 sum 4.0057 18 C MulP 1.9974 1.9974 sum 3.9949 19 C MulP 2.0006 2.0006 sum 4.0012 20 C MulP 2.0002 2.0002 sum 4.0004 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.319869271332 dUele = 0.016678361489 NormRD = 0.004868420896 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0026 2.0026 sum 4.0051 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9966 1.9966 sum 3.9932 6 C MulP 2.0009 2.0009 sum 4.0018 7 C MulP 1.9974 1.9974 sum 3.9948 8 C MulP 2.0038 2.0038 sum 4.0075 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0034 2.0034 sum 4.0068 12 C MulP 1.9977 1.9977 sum 3.9954 13 C MulP 2.0014 2.0014 sum 4.0028 14 C MulP 2.0016 2.0016 sum 4.0031 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0031 2.0031 sum 4.0061 18 C MulP 1.9977 1.9977 sum 3.9953 19 C MulP 2.0015 2.0015 sum 4.0031 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.321730663209 dUele = 0.001861391876 NormRD = 0.001934045002 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9965 1.9965 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9949 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9941 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0027 20 C MulP 2.0007 2.0007 sum 4.0014 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322066318314 dUele = 0.000335655106 NormRD = 0.000515124766 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9974 1.9974 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0025 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322356996975 dUele = 0.000290678661 NormRD = 0.000325733975 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0014 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322620302941 dUele = 0.000263305966 NormRD = 0.000141748706 Criterion = 0.000000001000 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322712597603 dUele = 0.000092294661 NormRD = 0.000062670848 Criterion = 0.000000001000 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322732331999 dUele = 0.000019734396 NormRD = 0.000007285201 Criterion = 0.000000001000 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322752341824 dUele = 0.000020009826 NormRD = 0.000008914976 Criterion = 0.000000001000 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755047099 dUele = 0.000002705275 NormRD = 0.000004656851 Criterion = 0.000000001000 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755269304 dUele = 0.000000222205 NormRD = 0.000000890574 Criterion = 0.000000001000 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755207575 dUele = 0.000000061729 NormRD = 0.000000389456 Criterion = 0.000000001000 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755142202 dUele = 0.000000065373 NormRD = 0.000000210598 Criterion = 0.000000001000 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755096201 dUele = 0.000000046001 NormRD = 0.000000059682 Criterion = 0.000000001000 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755077464 dUele = 0.000000018737 NormRD = 0.000000019169 Criterion = 0.000000001000 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755065224 dUele = 0.000000012240 NormRD = 0.000000011298 Criterion = 0.000000001000 ******************* MD= 1 SCF=26 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062609 dUele = 0.000000002616 NormRD = 0.000000003473 Criterion = 0.000000001000 ******************* MD= 1 SCF=27 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062198 dUele = 0.000000000411 NormRD = 0.000000001683 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00717797 Dx Dy Dz Total -0.00474383 0.00093405 0.00530537 Core -3993.44915033 29.99487369 -805.64591100 Electron 3993.44440650 -29.99393964 805.65121637 Back ground 0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -144.322755062198 Ukin = 219.148217549882 UH0 = -2843.055056298982 UH1 = 4.224145799984 Una = -152.295155346192 Unl = -22.485311765347 Uxc0 = -54.793347615045 Uxc1 = -54.793347615045 Ucore = 2560.202650328739 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -343.847204962005 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 161.95055 Set_OLP_Kin = 6.94313 Set_Nonlocal = 16.91684 Set_ProExpn_VNA = 13.78910 Set_Hamiltonian = 8.95390 Poisson = 0.68524 diagonalization = 62.92905 Mixing_DM = 4.23777 Force = 5.45062 Total_Energy = 31.25548 Set_Aden_Grid = 0.22958 Set_Orbitals_Grid = 0.49562 Set_Density_Grid = 7.22955 RestartFileDFT = 0.00583 Mulliken_Charge = 0.03026 FFT(2D)_Density = 0.49325 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 170.389 0 170.389 readfile = 0 3.082 0 3.082 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.245 0 1.245 DFT = 0 161.951 0 161.951 *** In DFT *** Set_OLP_Kin = 0 6.943 0 6.943 Set_Nonlocal = 0 16.917 0 16.917 Set_ProExpn_VNA = 0 13.789 0 13.789 Set_Hamiltonian = 0 8.954 0 8.954 Poisson = 0 0.685 0 0.685 Diagonalization = 0 62.929 0 62.929 Mixing_DM = 0 4.238 0 4.238 Force = 0 5.451 0 5.451 Total_Energy = 0 31.255 0 31.255 Set_Aden_Grid = 0 0.230 0 0.230 Set_Orbitals_Grid = 0 0.496 0 0.496 Set_Density_Grid = 0 7.230 0 7.230 RestartFileDFT = 0 0.006 0 0.006 Mulliken_Charge = 0 0.030 0 0.030 FFT(2D)_Density = 0 0.493 0 0.493 Others = 0 2.305 0 2.305 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* p= 0 l= 0 Primitive= 2 Contracted= 1 p= 0 l= 1 Primitive= 2 Contracted= 1 p= 0 l= 2 Primitive= 0 Contracted= 0 p= 0 l= 3 Primitive= 0 Contracted= 0 p= 0 l= 4 Primitive= 0 Contracted= 0 p= 1 l= 0 Primitive= 2 Contracted= 1 p= 1 l= 1 Primitive= 2 Contracted= 1 p= 1 l= 2 Primitive= 0 Contracted= 0 p= 1 l= 3 Primitive= 0 Contracted= 0 p= 1 l= 4 Primitive= 0 Contracted= 0 automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 8.745140 0.000000 0.000000 0.000000 6.985140 0.000000 0.000000 0.000000 6.985140 widened unit cell to fit energy cutoff (Ang.) A = 9.501715 0.000000 0.000000 (70) B = 0.000000 7.329894 0.000000 (54) C = 0.000000 0.000000 7.329894 (54) Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species O were normally found. PAOs of species C were normally found. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53508 Num. of grids overlapping with atom 2 = 53508 ******************************************************* Orbital optimization SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.7519 3.7519 sum 7.5039 2 C MulP 1.2481 1.2481 sum 2.4961 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -4.628744758157 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0656 1.0656 sum 2.1311 2 C MulP 3.9344 3.9344 sum 7.8689 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001422209813 Uele = -5.398588554187 dUele = 0.769843796030 NormRD = 2.455872828571 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0666 1.0666 sum 2.1331 2 C MulP 3.9334 3.9334 sum 7.8669 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.391402711831 dUele = 0.007185842356 NormRD = 2.450554261104 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.7618 3.7618 sum 7.5236 2 C MulP 1.2382 1.2382 sum 2.4764 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.490939750695 dUele = 0.099537038864 NormRD = 0.765622637988 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.1716 2.1716 sum 4.3432 2 C MulP 2.8284 2.8284 sum 5.6568 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.592684427396 dUele = 0.898255323299 NormRD = 1.151028685846 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1917 3.1917 sum 6.3834 2 C MulP 1.8083 1.8083 sum 3.6166 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.829014590365 dUele = 0.236330162969 NormRD = 0.534743702833 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1247 3.1247 sum 6.2494 2 C MulP 1.8753 1.8753 sum 3.7506 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.820328657643 dUele = 0.008685932722 NormRD = 0.511609255143 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.4597 3.4597 sum 6.9195 2 C MulP 1.5403 1.5403 sum 3.0805 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.137444944055 dUele = 0.317116286412 NormRD = 0.358991009569 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1568 3.1568 sum 6.3136 2 C MulP 1.8432 1.8432 sum 3.6864 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.008863340043 dUele = 0.128581604012 NormRD = 0.048594833483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1195 3.1195 sum 6.2390 2 C MulP 1.8805 1.8805 sum 3.7610 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.001935581804 dUele = 0.006927758239 NormRD = 0.015460106900 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1269 3.1269 sum 6.2538 2 C MulP 1.8731 1.8731 sum 3.7462 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006733134514 dUele = 0.004797552710 NormRD = 0.011196192434 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1233 3.1233 sum 6.2467 2 C MulP 1.8767 1.8767 sum 3.7533 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006107452784 dUele = 0.000625681730 NormRD = 0.007354543280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1174 3.1174 sum 6.2348 2 C MulP 1.8826 1.8826 sum 3.7652 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.005016651571 dUele = 0.001090801213 NormRD = 0.000804852042 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1167 3.1167 sum 6.2334 2 C MulP 1.8833 1.8833 sum 3.7666 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004856068880 dUele = 0.000160582691 NormRD = 0.000065997238 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846545420 dUele = 0.000009523460 NormRD = 0.000001303508 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004845906705 dUele = 0.000000638715 NormRD = 0.000000785962 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=17 L-SCF=17 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846228260 dUele = 0.000000321555 NormRD = 0.000000011544 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=18 L-SCF=18 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846221392 dUele = 0.000000006868 NormRD = 0.000000008925 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=19 L-SCF=19 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846224181 dUele = 0.000000002789 NormRD = 0.000000000008 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=20 L-SCF=20 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.113116622295 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.004846224178 dUele = 0.000000000002 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1411 3.1411 sum 6.2821 2 C MulP 1.8589 1.8589 sum 3.7179 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.976104157436 dUele = 0.028742066743 NormRD = 0.024654666173 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8949 2.8949 sum 5.7899 2 C MulP 2.1051 2.1051 sum 4.2101 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.895774568497 dUele = 0.080329588939 NormRD = 0.239201184233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8977 2.8977 sum 5.7954 2 C MulP 2.1023 2.1023 sum 4.2046 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042909742324 Uele = -4.896477176520 dUele = 0.000702608023 NormRD = 0.236397493503 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0092 3.0092 sum 6.0184 2 C MulP 1.9908 1.9908 sum 3.9816 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057918857519 Uele = -4.927868130049 dUele = 0.031390953529 NormRD = 0.120340114280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0785 3.0785 sum 6.1570 2 C MulP 1.9215 1.9215 sum 3.8430 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.950814482857 dUele = 0.022946352807 NormRD = 0.045583133837 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=26 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1070 3.1070 sum 6.2139 2 C MulP 1.8930 1.8930 sum 3.7861 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.961200809932 dUele = 0.010386327075 NormRD = 0.014184764190 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=27 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1153 3.1153 sum 6.2306 2 C MulP 1.8847 1.8847 sum 3.7694 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964384632873 dUele = 0.003183822941 NormRD = 0.004994465752 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=28 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1144 3.1144 sum 6.2288 2 C MulP 1.8856 1.8856 sum 3.7712 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964694802772 dUele = 0.000310169899 NormRD = 0.005196439963 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=29 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1187 3.1187 sum 6.2373 2 C MulP 1.8813 1.8813 sum 3.7627 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966248073670 dUele = 0.001553270898 NormRD = 0.000422843777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=30 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2380 2 C MulP 1.8810 1.8810 sum 3.7620 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966396914661 dUele = 0.000148840991 NormRD = 0.000025667861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=31 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403518519 dUele = 0.000006603858 NormRD = 0.000000470509 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=32 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403396937 dUele = 0.000000121582 NormRD = 0.000000051464 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=33 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403407336 dUele = 0.000000010399 NormRD = 0.000000000773 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=34 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.080573572700 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.966403407513 dUele = 0.000000000177 NormRD = 0.000000000030 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1497 3.1497 sum 6.2993 2 C MulP 1.8503 1.8503 sum 3.7007 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.933238221687 dUele = 0.033165185827 NormRD = 0.030946448634 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8372 2.8372 sum 5.6744 2 C MulP 2.1628 2.1628 sum 4.3256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.836423070362 dUele = 0.096815151324 NormRD = 0.301229913902 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8408 2.8408 sum 5.6816 2 C MulP 2.1592 2.1592 sum 4.3184 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.041953435711 Uele = -4.837260398398 dUele = 0.000837328036 NormRD = 0.297618211413 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=38 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9831 2.9831 sum 5.9662 2 C MulP 2.0169 2.0169 sum 4.0338 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.056673460310 Uele = -4.874504688924 dUele = 0.037244290525 NormRD = 0.151678458110 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=39 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0702 3.0702 sum 6.1404 2 C MulP 1.9298 1.9298 sum 3.8596 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.902352965227 dUele = 0.027848276304 NormRD = 0.058503243919 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=40 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1062 3.1062 sum 6.2125 2 C MulP 1.8938 1.8938 sum 3.7875 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.915356282683 dUele = 0.013003317455 NormRD = 0.018854016511 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=41 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1170 3.1170 sum 6.2340 2 C MulP 1.8830 1.8830 sum 3.7660 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919472445063 dUele = 0.004116162380 NormRD = 0.006965563842 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=42 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1150 3.1150 sum 6.2301 2 C MulP 1.8850 1.8850 sum 3.7699 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919547762126 dUele = 0.000075317064 NormRD = 0.007970238075 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=43 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1219 3.1219 sum 6.2437 2 C MulP 1.8781 1.8781 sum 3.7563 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922086861958 dUele = 0.002539099832 NormRD = 0.000361807999 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=44 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1221 3.1221 sum 6.2443 2 C MulP 1.8779 1.8779 sum 3.7557 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922206755885 dUele = 0.000119893927 NormRD = 0.000039582286 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=45 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922216149138 dUele = 0.000009393253 NormRD = 0.000001088932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=46 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215951066 dUele = 0.000000198073 NormRD = 0.000000070036 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=47 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215968169 dUele = 0.000000017104 NormRD = 0.000000001136 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=48 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.050314053234 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.922215967940 dUele = 0.000000000230 NormRD = 0.000000000041 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1484 3.1484 sum 6.2968 2 C MulP 1.8516 1.8516 sum 3.7032 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.896980436797 dUele = 0.025235531143 NormRD = 0.026522620777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=50 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8870 2.8870 sum 5.7741 2 C MulP 2.1130 2.1130 sum 4.2259 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.814452772522 dUele = 0.082527664274 NormRD = 0.253736066288 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=51 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8900 2.8900 sum 5.7799 2 C MulP 2.1100 2.1100 sum 4.2201 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042883161542 Uele = -4.815185863092 dUele = 0.000733090569 NormRD = 0.250760156993 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=52 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0084 3.0084 sum 6.0167 2 C MulP 1.9916 1.9916 sum 3.9833 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057922364968 Uele = -4.848059306295 dUele = 0.032873443203 NormRD = 0.127775564140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=53 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0816 3.0816 sum 6.1633 2 C MulP 1.9184 1.9184 sum 3.8367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.872238464433 dUele = 0.024179158138 NormRD = 0.048712588420 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=54 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1119 3.1119 sum 6.2238 2 C MulP 1.8881 1.8881 sum 3.7762 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.883289787034 dUele = 0.011051322601 NormRD = 0.015307730209 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=55 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1208 3.1208 sum 6.2416 2 C MulP 1.8792 1.8792 sum 3.7584 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886705191083 dUele = 0.003415404049 NormRD = 0.005426341682 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=56 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1199 3.1199 sum 6.2398 2 C MulP 1.8801 1.8801 sum 3.7602 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886865748929 dUele = 0.000160557846 NormRD = 0.005610294402 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=57 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1248 3.1248 sum 6.2495 2 C MulP 1.8752 1.8752 sum 3.7505 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888722219779 dUele = 0.001856470849 NormRD = 0.000161980860 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=58 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2498 2 C MulP 1.8751 1.8751 sum 3.7502 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774204124 dUele = 0.000051984345 NormRD = 0.000007232300 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=59 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774880842 dUele = 0.000000676718 NormRD = 0.000000722968 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=60 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774683466 dUele = 0.000000197376 NormRD = 0.000000061425 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=61 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774691044 dUele = 0.000000007578 NormRD = 0.000000000649 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=62 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.032047053955 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.888774690946 dUele = 0.000000000098 NormRD = 0.000000000004 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=63 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2937 2 C MulP 1.8531 1.8531 sum 3.7063 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.869490135021 dUele = 0.019284555925 NormRD = 0.022247753326 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=64 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9327 2.9327 sum 5.8654 2 C MulP 2.0673 2.0673 sum 4.1346 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.800414736319 dUele = 0.069075398703 NormRD = 0.209354182328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=65 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9350 2.9350 sum 5.8701 2 C MulP 2.0650 2.0650 sum 4.1299 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.043913073966 Uele = -4.801040378487 dUele = 0.000625642168 NormRD = 0.206956720737 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=66 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0317 3.0317 sum 6.0633 2 C MulP 1.9683 1.9683 sum 3.9367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.059255390862 Uele = -4.829434672224 dUele = 0.028394293737 NormRD = 0.105307929772 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=67 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0921 3.0921 sum 6.1842 2 C MulP 1.9079 1.9079 sum 3.8158 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.849981227410 dUele = 0.020546555186 NormRD = 0.039572440371 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=68 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1169 3.1169 sum 6.2338 2 C MulP 1.8831 1.8831 sum 3.7662 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.859145965960 dUele = 0.009164738550 NormRD = 0.012098820268 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=69 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1241 3.1241 sum 6.2481 2 C MulP 1.8759 1.8759 sum 3.7519 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.861904451759 dUele = 0.002758485799 NormRD = 0.004110555101 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=70 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1239 3.1239 sum 6.2478 2 C MulP 1.8761 1.8761 sum 3.7522 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.862107689171 dUele = 0.000203237413 NormRD = 0.003789950815 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=71 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1271 3.1271 sum 6.2543 2 C MulP 1.8729 1.8729 sum 3.7457 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863387842947 dUele = 0.001280153775 NormRD = 0.000118638889 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=72 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1272 3.1272 sum 6.2545 2 C MulP 1.8728 1.8728 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863413053808 dUele = 0.000025210862 NormRD = 0.000021271834 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=73 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419765700 dUele = 0.000006711891 NormRD = 0.000000496397 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=74 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419598390 dUele = 0.000000167310 NormRD = 0.000000047330 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=75 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419602135 dUele = 0.000000003746 NormRD = 0.000000000275 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=76 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.020751408221 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.863419601998 dUele = 0.000000000137 NormRD = 0.000000000010 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=77 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2909 2 C MulP 1.8545 1.8545 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.848494445854 dUele = 0.014925156144 NormRD = 0.018486391031 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=78 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9712 2.9712 sum 5.9424 2 C MulP 2.0288 2.0288 sum 4.0576 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.791169295113 dUele = 0.057325150740 NormRD = 0.171392596421 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=79 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9730 2.9730 sum 5.9461 2 C MulP 2.0270 2.0270 sum 4.0539 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.044928402878 Uele = -4.791695555968 dUele = 0.000526260855 NormRD = 0.169474466159 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=80 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0514 3.0514 sum 6.1029 2 C MulP 1.9486 1.9486 sum 3.8971 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060535881312 Uele = -4.815908099529 dUele = 0.024212543560 NormRD = 0.086052642583 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=81 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1009 3.1009 sum 6.2019 2 C MulP 1.8991 1.8991 sum 3.7981 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.833172981322 dUele = 0.017264881794 NormRD = 0.031849659067 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=82 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1210 3.1210 sum 6.2421 2 C MulP 1.8790 1.8790 sum 3.7579 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.840688793587 dUele = 0.007515812264 NormRD = 0.009479351144 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=83 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1268 3.1268 sum 6.2535 2 C MulP 1.8732 1.8732 sum 3.7465 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.842892725240 dUele = 0.002203931653 NormRD = 0.003093977405 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=84 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1270 3.1270 sum 6.2540 2 C MulP 1.8730 1.8730 sum 3.7460 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843103847992 dUele = 0.000211122752 NormRD = 0.002515058954 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=85 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1291 3.1291 sum 6.2581 2 C MulP 1.8709 1.8709 sum 3.7419 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843945889985 dUele = 0.000842041993 NormRD = 0.000163969950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=86 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843986663485 dUele = 0.000040773500 NormRD = 0.000015734396 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=87 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991606200 dUele = 0.000004942715 NormRD = 0.000000334003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=88 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991472670 dUele = 0.000000133530 NormRD = 0.000000032786 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=89 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474673 dUele = 0.000000002003 NormRD = 0.000000000415 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=90 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474531 dUele = 0.000000000142 NormRD = 0.000000000006 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.13402503 Dx Dy Dz Total 1.13402503 0.00000000 0.00000000 Core 30.74052351 0.00000000 0.00000000 Electron -29.60649848 0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -4.843991474531 Ukin = 14.063275510979 UH0 = -26.457650043134 UH1 = 0.098736840670 Una = -15.440896576666 Unl = 3.273791626418 Uxc0 = -2.674541995206 Uxc1 = -2.674541995206 Ucore = 7.937658735000 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.874167897146 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 12.89483 Set_OLP_Kin = 0.04185 Set_Nonlocal = 0.05078 Set_ProExpn_VNA = 0.13910 Set_Hamiltonian = 10.11420 Poisson = 1.35226 diagonalization = 0.02655 Mixing_DM = 0.00254 Force = 0.17070 Total_Energy = 0.21428 Set_Aden_Grid = 0.01825 Set_Orbitals_Grid = 0.09972 Set_Density_Grid = 0.59566 RestartFileDFT = 0.00068 Mulliken_Charge = 0.01186 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.172437767437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1054 -0.0000 0.0000 -0.1718 0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4942 0.0000 -0.0000 0.1724 -0.0000 0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 2 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53500 Num. of grids overlapping with atom 2 = 53500 ******************************************************* SCF calculation at MD = 2 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 2 SCF= 1 ******************* Found restart files Solving the eigenvalue problem... 1 O MulP 3.6525 3.6525 sum 7.3049 2 C MulP 1.3475 1.3475 sum 2.6951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -4.856810346438 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 2 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.2978 1.2978 sum 2.5956 2 C MulP 3.7022 3.7022 sum 7.4044 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.051260142041 Uele = -5.100921065904 dUele = 0.244110719466 NormRD = 2.202839160029 Criterion = 0.000000001000 ******************* MD= 2 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.4363 1.4363 sum 2.8727 2 C MulP 3.5637 3.5637 sum 7.1273 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.216695890224 Uele = -4.982098064277 dUele = 0.118823001627 NormRD = 1.924740261535 Criterion = 0.000000001000 ******************* MD= 2 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3962 3.3962 sum 6.7924 2 C MulP 1.6038 1.6038 sum 3.2076 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.228412643405 Uele = -5.420741486580 dUele = 0.438643422304 NormRD = 0.435928940227 Criterion = 0.000000001000 ******************* MD= 2 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0559 3.0559 sum 6.1117 2 C MulP 1.9441 1.9441 sum 3.8883 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.171838634022 dUele = 0.248902852558 NormRD = 0.398035013756 Criterion = 0.000000001000 ******************* MD= 2 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2025 3.2025 sum 6.4049 2 C MulP 1.7975 1.7975 sum 3.5951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.285908312150 dUele = 0.114069678128 NormRD = 0.223044642309 Criterion = 0.000000001000 ******************* MD= 2 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0740 3.0740 sum 6.1479 2 C MulP 1.9260 1.9260 sum 3.8521 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.223271155029 dUele = 0.062637157120 NormRD = 0.213148593337 Criterion = 0.000000001000 ******************* MD= 2 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1638 3.1638 sum 6.3275 2 C MulP 1.8362 1.8362 sum 3.6725 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.299667840117 dUele = 0.076396685088 NormRD = 0.072747660233 Criterion = 0.000000001000 ******************* MD= 2 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1171 3.1171 sum 6.2341 2 C MulP 1.8829 1.8829 sum 3.7659 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.295300530879 dUele = 0.004367309238 NormRD = 0.026072099143 Criterion = 0.000000001000 ******************* MD= 2 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1368 3.1368 sum 6.2737 2 C MulP 1.8632 1.8632 sum 3.7263 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308054936162 dUele = 0.012754405282 NormRD = 0.000689270974 Criterion = 0.000000001000 ******************* MD= 2 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308404336605 dUele = 0.000349400443 NormRD = 0.000036198762 Criterion = 0.000000001000 ******************* MD= 2 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308405651832 dUele = 0.000001315227 NormRD = 0.000014163922 Criterion = 0.000000001000 ******************* MD= 2 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308400959156 dUele = 0.000004692676 NormRD = 0.000000321010 Criterion = 0.000000001000 ******************* MD= 2 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401063464 dUele = 0.000000104308 NormRD = 0.000000008214 Criterion = 0.000000001000 ******************* MD= 2 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059034 dUele = 0.000000004430 NormRD = 0.000000001305 Criterion = 0.000000001000 ******************* MD= 2 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059728 dUele = 0.000000000694 NormRD = 0.000000000005 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.67610652 Dx Dy Dz Total 0.67610652 -0.00000000 0.00000000 Core 31.74584038 -0.00000000 0.00000000 Electron -31.06973386 -0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 2 ******************************************************* Uele = -5.308401059728 Ukin = 14.120132020529 UH0 = -27.476025323880 UH1 = 0.108418252514 Una = -15.676014746284 Unl = 3.249527838519 Uxc0 = -2.702747206989 Uxc1 = -2.702747206989 Ucore = 9.145268240731 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.934188131848 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 2 ******************************************************* DFT in total = 2.62591 Set_OLP_Kin = 0.03771 Set_Nonlocal = 0.05030 Set_ProExpn_VNA = 0.13008 Set_Hamiltonian = 1.60993 Poisson = 0.22697 diagonalization = 0.00467 Mixing_DM = 0.00048 Force = 0.16849 Total_Energy = 0.18488 Set_Aden_Grid = 0.01667 Set_Orbitals_Grid = 0.06821 Set_Density_Grid = 0.11123 RestartFileDFT = 0.00240 Mulliken_Charge = 0.00212 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.109531763437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 -0.1087 -0.0000 0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 0.1095 0.0000 -0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 3 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53608 Num. of grids overlapping with atom 2 = 53632 ******************************************************* Orbital optimization SCF calculation at MD = 3 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.5382 3.5382 sum 7.0765 2 C MulP 1.4618 1.4618 sum 2.9235 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.091647774328 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.7073 1.7073 sum 3.4146 2 C MulP 3.2927 3.2927 sum 6.5854 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.076432770574 Uele = -5.221522391324 dUele = 0.129874616996 NormRD = 1.710268398872 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.0746 2.0746 sum 4.1492 2 C MulP 2.9254 2.9254 sum 5.8508 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.166331596030 Uele = -5.262682394125 dUele = 0.041160002801 NormRD = 1.257343388940 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0364 3.0364 sum 6.0728 2 C MulP 1.9636 1.9636 sum 3.9272 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.177105152346 Uele = -5.635471087775 dUele = 0.372788693649 NormRD = 0.310111482932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1307 3.1307 sum 6.2614 2 C MulP 1.8693 1.8693 sum 3.7386 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.710196997842 dUele = 0.074725910067 NormRD = 0.203078889950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1501 3.1501 sum 6.3002 2 C MulP 1.8499 1.8499 sum 3.6998 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.731585025742 dUele = 0.021388027900 NormRD = 0.131388771986 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1429 3.1429 sum 6.2858 2 C MulP 1.8571 1.8571 sum 3.7142 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.730014551120 dUele = 0.001570474622 NormRD = 0.092086800456 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1882 3.1882 sum 6.3764 2 C MulP 1.8118 1.8118 sum 3.6236 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.782504421893 dUele = 0.052489870772 NormRD = 0.054714891146 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1348 3.1348 sum 6.2697 2 C MulP 1.8652 1.8652 sum 3.7303 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.737152685047 dUele = 0.045351736846 NormRD = 0.017179940858 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2931 2 C MulP 1.8534 1.8534 sum 3.7069 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747846840778 dUele = 0.010694155730 NormRD = 0.000275423345 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747843238144 dUele = 0.000003602633 NormRD = 0.000033803738 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747839309142 dUele = 0.000003929003 NormRD = 0.000010903227 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836183503 dUele = 0.000003125639 NormRD = 0.000000217971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836203608 dUele = 0.000000020105 NormRD = 0.000000004790 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836200663 dUele = 0.000000002945 NormRD = 0.000000000056 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.426627733651 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.747836200640 dUele = 0.000000000023 NormRD = 0.000000000001 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=17 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1445 3.1445 sum 6.2891 2 C MulP 1.8555 1.8555 sum 3.7109 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.729697811769 dUele = 0.018138388870 NormRD = 0.003296085343 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=18 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.732270789338 dUele = 0.002572977568 NormRD = 0.006216492361 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=19 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105137343418 Uele = -5.732252303308 dUele = 0.000018486029 NormRD = 0.006186858053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=20 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1482 3.1482 sum 6.2964 2 C MulP 1.8518 1.8518 sum 3.7036 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140151526351 Uele = -5.730319591789 dUele = 0.001932711520 NormRD = 0.003092382695 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2933 2 C MulP 1.8534 1.8534 sum 3.7067 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.729041133800 dUele = 0.001278457989 NormRD = 0.001068965352 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2921 2 C MulP 1.8540 1.8540 sum 3.7079 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728570049458 dUele = 0.000471084342 NormRD = 0.000404592333 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1459 3.1459 sum 6.2918 2 C MulP 1.8541 1.8541 sum 3.7082 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728467563597 dUele = 0.000102485861 NormRD = 0.000285493991 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728638594156 dUele = 0.000171030559 NormRD = 0.000217387945 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728499959426 dUele = 0.000138634730 NormRD = 0.000000295866 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=26 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728499830749 dUele = 0.000000128677 NormRD = 0.000000007369 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=27 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728499825579 dUele = 0.000000005170 NormRD = 0.000000000140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=28 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.379666058346 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.728499825687 dUele = 0.000000000108 NormRD = 0.000000000036 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=29 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1441 3.1441 sum 6.2882 2 C MulP 1.8559 1.8559 sum 3.7118 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.709634400515 dUele = 0.018865425172 NormRD = 0.003296564378 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=30 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.711414254411 dUele = 0.001779853896 NormRD = 0.005567110018 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=31 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105216382791 Uele = -5.711397748027 dUele = 0.000016506384 NormRD = 0.005540591330 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=32 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1474 3.1474 sum 6.2948 2 C MulP 1.8526 1.8526 sum 3.7052 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140370899160 Uele = -5.709670591798 dUele = 0.001727156229 NormRD = 0.002772733573 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=33 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708530132653 dUele = 0.001140459145 NormRD = 0.000978447391 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=34 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1454 3.1454 sum 6.2909 2 C MulP 1.8546 1.8546 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708111374523 dUele = 0.000418758130 NormRD = 0.000410483861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708024995513 dUele = 0.000086379011 NormRD = 0.000304009264 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2910 2 C MulP 1.8545 1.8545 sum 3.7090 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708262492147 dUele = 0.000237496634 NormRD = 0.000305283511 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708068554444 dUele = 0.000193937703 NormRD = 0.000000569929 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=38 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708068204804 dUele = 0.000000349639 NormRD = 0.000000007317 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=39 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708068208819 dUele = 0.000000004015 NormRD = 0.000000000565 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=40 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.333812737220 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.708068209196 dUele = 0.000000000377 NormRD = 0.000000000012 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=41 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1437 3.1437 sum 6.2875 2 C MulP 1.8563 1.8563 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.688391470575 dUele = 0.019676738621 NormRD = 0.003298349328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=42 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.689160380928 dUele = 0.000768910354 NormRD = 0.004711838673 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=43 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105500024400 Uele = -5.689146481356 dUele = 0.000013899573 NormRD = 0.004689454520 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=44 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1465 3.1465 sum 6.2930 2 C MulP 1.8535 1.8535 sum 3.7070 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140983962642 Uele = -5.687688038133 dUele = 0.001458443222 NormRD = 0.002352628637 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=45 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686728834953 dUele = 0.000959203180 NormRD = 0.000864538233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=46 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1449 3.1449 sum 6.2897 2 C MulP 1.8551 1.8551 sum 3.7103 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686379158593 dUele = 0.000349676360 NormRD = 0.000419280407 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=47 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1448 3.1448 sum 6.2895 2 C MulP 1.8552 1.8552 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686315064406 dUele = 0.000064094187 NormRD = 0.000324498009 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=48 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1451 3.1451 sum 6.2901 2 C MulP 1.8549 1.8549 sum 3.7099 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686654097125 dUele = 0.000339032719 NormRD = 0.000445891608 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686372786480 dUele = 0.000281310644 NormRD = 0.000000953733 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=50 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686372159947 dUele = 0.000000626533 NormRD = 0.000000033281 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=51 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686372180984 dUele = 0.000000021037 NormRD = 0.000000000234 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=52 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.289250081805 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.686372181098 dUele = 0.000000000114 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=53 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1435 3.1435 sum 6.2869 2 C MulP 1.8565 1.8565 sum 3.7131 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665789856006 dUele = 0.020582325092 NormRD = 0.003310436803 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=54 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2939 2 C MulP 1.8531 1.8531 sum 3.7061 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665245025604 dUele = 0.000544830402 NormRD = 0.003571305266 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=55 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2938 2 C MulP 1.8531 1.8531 sum 3.7062 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.106616827235 Uele = -5.665234617109 dUele = 0.000010408496 NormRD = 0.003554517490 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=56 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1456 3.1456 sum 6.2911 2 C MulP 1.8544 1.8544 sum 3.7089 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.143133859069 Uele = -5.664130795752 dUele = 0.001103821356 NormRD = 0.001795383379 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=57 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1446 3.1446 sum 6.2893 2 C MulP 1.8554 1.8554 sum 3.7107 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663413552971 dUele = 0.000717242782 NormRD = 0.000727165280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=58 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1443 3.1443 sum 6.2886 2 C MulP 1.8557 1.8557 sum 3.7114 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663157647848 dUele = 0.000255905123 NormRD = 0.000431780480 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=59 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2885 2 C MulP 1.8558 1.8558 sum 3.7115 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663127369532 dUele = 0.000030278316 NormRD = 0.000343005483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=60 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2894 2 C MulP 1.8553 1.8553 sum 3.7106 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663590996945 dUele = 0.000463627413 NormRD = 0.000621534197 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=61 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663202798463 dUele = 0.000388198482 NormRD = 0.000001375760 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=62 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663201874258 dUele = 0.000000924205 NormRD = 0.000000062765 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=63 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663201913170 dUele = 0.000000038912 NormRD = 0.000000001898 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=64 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663201914300 dUele = 0.000000001129 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=65 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.246211675795 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.663201914298 dUele = 0.000000000001 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=66 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1433 3.1433 sum 6.2866 2 C MulP 1.8567 1.8567 sum 3.7134 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.641614119019 dUele = 0.021587795279 NormRD = 0.003354960099 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=67 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001599040933 Uele = -5.639321181796 dUele = 0.002292937223 NormRD = 0.002053457971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=68 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.114899454949 Uele = -5.639312178663 dUele = 0.000009003134 NormRD = 0.002039119053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=69 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1444 3.1444 sum 6.2889 2 C MulP 1.8556 1.8556 sum 3.7111 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.158203938366 Uele = -5.638670534659 dUele = 0.000641644004 NormRD = 0.001066842647 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=70 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1439 3.1439 sum 6.2879 2 C MulP 1.8561 1.8561 sum 3.7121 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638286648426 dUele = 0.000383886233 NormRD = 0.000588606667 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=71 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638177990156 dUele = 0.000108658271 NormRD = 0.000422217153 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=72 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638218744607 dUele = 0.000040754451 NormRD = 0.000305982351 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=73 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1436 3.1436 sum 6.2872 2 C MulP 1.8564 1.8564 sum 3.7128 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638172469655 dUele = 0.000046274952 NormRD = 0.000199843643 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=74 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638297244661 dUele = 0.000124775006 NormRD = 0.000002795777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=75 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638295435146 dUele = 0.000001809515 NormRD = 0.000000035346 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=76 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638295457798 dUele = 0.000000022652 NormRD = 0.000000000876 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=77 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638295458316 dUele = 0.000000000519 NormRD = 0.000000000004 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.35410783 Dx Dy Dz Total 0.35410783 0.00000000 -0.00000000 Core 32.43205046 0.00000000 -0.00000000 Electron -32.07794263 -0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 3 ******************************************************* Uele = -5.638295458316 Ukin = 14.346850552717 UH0 = -28.290711366742 UH1 = 0.109180652485 Una = -16.057280549792 Unl = 3.209219921413 Uxc0 = -2.743262361555 Uxc1 = -2.743262361555 Ucore = 10.215684462448 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.953581050580 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 3 ******************************************************* DFT in total = 10.85400 Set_OLP_Kin = 0.03665 Set_Nonlocal = 0.05018 Set_ProExpn_VNA = 0.12700 Set_Hamiltonian = 8.37866 Poisson = 1.17566 diagonalization = 0.02327 Mixing_DM = 0.00166 Force = 0.16061 Total_Energy = 0.18274 Set_Aden_Grid = 0.01656 Set_Orbitals_Grid = 0.09766 Set_Density_Grid = 0.54239 RestartFileDFT = 0.00085 Mulliken_Charge = 0.01024 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 3 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.026365123007 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 0.0249 0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 -0.0264 -0.0000 0.0000 outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 33.540 0 33.540 readfile = 0 6.453 0 6.453 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 0.436 0 0.436 DFT = 0 26.375 0 26.375 *** In DFT *** Set_OLP_Kin = 0 0.116 0 0.116 Set_Nonlocal = 0 0.151 0 0.151 Set_ProExpn_VNA = 0 0.396 0 0.396 Set_Hamiltonian = 0 20.103 0 20.103 Poisson = 0 2.755 0 2.755 Diagonalization = 0 0.054 0 0.054 Mixing_DM = 0 0.005 0 0.005 Force = 0 0.500 0 0.500 Total_Energy = 0 0.582 0 0.582 Set_Aden_Grid = 0 0.051 0 0.051 Set_Orbitals_Grid = 0 0.266 0 0.266 Set_Density_Grid = 0 1.249 0 1.249 RestartFileDFT = 0 0.004 0 0.004 Mulliken_Charge = 0 0.024 0 0.024 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.118 0 0.118 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 11.513520 0.000000 0.000000 0.000000 9.313520 0.000000 0.000000 0.000000 9.313520 widened unit cell to fit energy cutoff (Ang.) A = 11.895558 0.000000 0.000000 (96) B = 0.000000 9.912965 0.000000 (80) C = 0.000000 0.000000 9.912965 (80) Your input file was normally read. The system includes 1 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Cr were normally found. VPSs of species Cr were normally found. Cr_CA13.vps is j-dependent. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Required cutoff energy (Ryd) for 3D-grids = 180.0000 Used cutoff energy (Ryd) for 3D-grids = 180.0010, 180.0010, 180.0010 Num. of grids of a-, b-, and c-axes = 96, 80, 80 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.234159840592, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.234159840592, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.234159840592 |gtv_a| = 0.234159840592 |gtv_b| = 0.234159840592 |gtv_c| = 0.234159840592 Num. of grids overlapping with atom 1 = 167056 Num. of grids overlapping with atom 2 = 167056 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... Assertion failed in file src/mpid/ch3/src/ch3u_buffer.c at line 77: FALSE memcpy argument memory ranges overlap, dst_=0x1004a86c620 src_=0x1004a86c620 len_=160 internal ABORT - process 0 1 input_example/Benzene.dat Elapsed time(s)= 16.38 diff Utot= 0.000000000000 diff Force= 0.000000000000 2 input_example/C60.dat Elapsed time(s)= 170.39 diff Utot= 0.000000000002 diff Force= 0.000000000003 3 input_example/CO.dat Elapsed time(s)= 33.54 diff Utot= 0.000000000000 diff Force= 0.000000000012 ~/build/BUILD/openmx3.8 real 3m46.073s user 0m0.031s sys 0m0.084s + '[' -r runtest.result ']' + cat runtest.result + popd + module unload mpi/mpich-ppc64le ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/mpich-ppc64le + eval unset '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' unset 'LD_LIBRARY_PATH;' unset '__LMOD_REF_COUNT_LOADEDMODULES;' unset 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=/usr/share/lmod/lmod/share/man;' export 'MANPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' unset 'MPI_BIN;' unset 'MPI_COMPILER;' unset 'MPI_FORTRAN_MOD_DIR;' unset 'MPI_HOME;' unset 'MPI_INCLUDE;' unset 'MPI_LIB;' unset 'MPI_MAN;' unset 'MPI_PYTHON2_SITEARCH;' unset 'MPI_PYTHON3_SITEARCH;' unset 'MPI_PYTHON_SITEARCH;' unset 'MPI_SUFFIX;' unset 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib64/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' unset '__LMOD_REF_COUNT__LMFILES_;' unset '_LMFILES_;' '_ModuleTable001_=X01vZHVsZVRhYmxlXz17WyJNVHZlcnNpb24iXT0zLFsiY19yZWJ1aWxkVGltZSJdPWZhbHNlLFsiY19zaG9ydFRpbWUiXT1mYWxzZSxkZXB0aFQ9e30sZmFtaWx5PXt9LG1UPXt9LG1wYXRoQT17Ii9ldGMvbW9kdWxlZmlsZXMiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzIiwiL3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eCIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvQ29yZSIsIi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hh;' export '_ModuleTable001_;' '_ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0=;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' ++ unset __LMOD_REF_COUNT_LD_LIBRARY_PATH ++ unset LD_LIBRARY_PATH ++ unset __LMOD_REF_COUNT_LOADEDMODULES ++ unset LOADEDMODULES ++ __LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1 ++ export __LMOD_REF_COUNT_MANPATH ++ MANPATH=/usr/share/lmod/lmod/share/man ++ export MANPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ unset MPI_BIN ++ unset MPI_COMPILER ++ unset MPI_FORTRAN_MOD_DIR ++ unset MPI_HOME ++ unset MPI_INCLUDE ++ unset MPI_LIB ++ unset MPI_MAN ++ unset MPI_PYTHON2_SITEARCH ++ unset MPI_PYTHON3_SITEARCH ++ unset MPI_PYTHON_SITEARCH ++ unset MPI_SUFFIX ++ unset MPI_SYSCONFIG ++ __LMOD_REF_COUNT_PATH='/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' ++ export __LMOD_REF_COUNT_PATH ++ PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin ++ export PATH ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib64/pkgconfig:1;/usr/share/pkgconfig:1' ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH ++ PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ unset __LMOD_REF_COUNT__LMFILES_ ++ unset _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0= ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ ++ : -s sh + eval + for mpi in mpich openmpi + module load mpi/openmpi-ppc64le ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/openmpi-ppc64le + eval '__LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:1;' export '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' 'LD_LIBRARY_PATH=/usr/lib64/openmpi/lib;' export 'LD_LIBRARY_PATH;' '__LMOD_REF_COUNT_LOADEDMODULES=mpi/openmpi-ppc64le:1;' export '__LMOD_REF_COUNT_LOADEDMODULES;' 'LOADEDMODULES=mpi/openmpi-ppc64le;' export 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/man/openmpi-ppc64le:1\;/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=/usr/share/man/openmpi-ppc64le:/usr/share/lmod/lmod/share/man;' export 'MANPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' 'MPI_BIN=/usr/lib64/openmpi/bin;' export 'MPI_BIN;' 'MPI_COMPILER=openmpi-ppc64le;' export 'MPI_COMPILER;' 'MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/openmpi;' export 'MPI_FORTRAN_MOD_DIR;' 'MPI_HOME=/usr/lib64/openmpi;' export 'MPI_HOME;' 'MPI_INCLUDE=/usr/include/openmpi-ppc64le;' export 'MPI_INCLUDE;' 'MPI_LIB=/usr/lib64/openmpi/lib;' export 'MPI_LIB;' 'MPI_MAN=/usr/share/man/openmpi-ppc64le;' export 'MPI_MAN;' 'MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi;' export 'MPI_PYTHON2_SITEARCH;' 'MPI_PYTHON3_SITEARCH=/usr/lib64/python3.7/site-packages/openmpi;' export 'MPI_PYTHON3_SITEARCH;' 'MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi;' export 'MPI_PYTHON_SITEARCH;' 'MPI_SUFFIX=_openmpi;' export 'MPI_SUFFIX;' 'MPI_SYSCONFIG=/etc/openmpi-ppc64le;' export 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/usr/lib64/openmpi/bin:1\;/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/usr/lib64/openmpi/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib64/openmpi/lib/pkgconfig:1\;/usr/lib64/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=/usr/lib64/openmpi/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' '__LMOD_REF_COUNT__LMFILES_=/usr/share/modulefiles/mpi/openmpi-ppc64le:1;' export '__LMOD_REF_COUNT__LMFILES_;' '_LMFILES_=/usr/share/modulefiles/mpi/openmpi-ppc64le;' export '_LMFILES_;' '_ModuleTable001_=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;' export '_ModuleTable001_;' '_ModuleTable002_=aGFyZS9tb2R1bGVmaWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ==;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' ++ __LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:1 ++ export __LMOD_REF_COUNT_LD_LIBRARY_PATH ++ LD_LIBRARY_PATH=/usr/lib64/openmpi/lib ++ export LD_LIBRARY_PATH ++ __LMOD_REF_COUNT_LOADEDMODULES=mpi/openmpi-ppc64le:1 ++ export __LMOD_REF_COUNT_LOADEDMODULES ++ LOADEDMODULES=mpi/openmpi-ppc64le ++ export LOADEDMODULES ++ __LMOD_REF_COUNT_MANPATH='/usr/share/man/openmpi-ppc64le:1;/usr/share/lmod/lmod/share/man:1' ++ export __LMOD_REF_COUNT_MANPATH ++ MANPATH=/usr/share/man/openmpi-ppc64le:/usr/share/lmod/lmod/share/man ++ export MANPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ MPI_BIN=/usr/lib64/openmpi/bin ++ export MPI_BIN ++ MPI_COMPILER=openmpi-ppc64le ++ export MPI_COMPILER ++ MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/openmpi ++ export MPI_FORTRAN_MOD_DIR ++ MPI_HOME=/usr/lib64/openmpi ++ export MPI_HOME ++ MPI_INCLUDE=/usr/include/openmpi-ppc64le ++ export MPI_INCLUDE ++ MPI_LIB=/usr/lib64/openmpi/lib ++ export MPI_LIB ++ MPI_MAN=/usr/share/man/openmpi-ppc64le ++ export MPI_MAN ++ MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi ++ export MPI_PYTHON2_SITEARCH ++ MPI_PYTHON3_SITEARCH=/usr/lib64/python3.7/site-packages/openmpi ++ export MPI_PYTHON3_SITEARCH ++ MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi ++ export MPI_PYTHON_SITEARCH ++ MPI_SUFFIX=_openmpi ++ export MPI_SUFFIX ++ MPI_SYSCONFIG=/etc/openmpi-ppc64le ++ export MPI_SYSCONFIG ++ __LMOD_REF_COUNT_PATH='/usr/lib64/openmpi/bin:1;/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' ++ export __LMOD_REF_COUNT_PATH ++ PATH=/usr/lib64/openmpi/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin ++ export PATH ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib64/openmpi/lib/pkgconfig:1;/usr/lib64/pkgconfig:1;/usr/share/pkgconfig:1' ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH ++ PKG_CONFIG_PATH=/usr/lib64/openmpi/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ __LMOD_REF_COUNT__LMFILES_=/usr/share/modulefiles/mpi/openmpi-ppc64le:1 ++ export __LMOD_REF_COUNT__LMFILES_ ++ _LMFILES_=/usr/share/modulefiles/mpi/openmpi-ppc64le ++ export _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=aGFyZS9tb2R1bGVmaWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ== ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ ++ : -s sh ~/build/BUILD/openmx3.8/openmpi ~/build/BUILD/openmx3.8 + eval + pushd openmpi + cp -pr ../work/Al-Si111_ESM.dat ../work/C2H4_NEB.dat ../work/C60.dat ../work/C60_DC.dat ../work/C60_LO.dat ../work/CG15c_DC.dat ../work/Cafcc_FS.dat ../work/Cdia.dat ../work/CoO_NC.dat ../work/Cr2_CNC.dat ../work/Crys-NiO.dat ../work/DFT-D3 ../work/DIA216_DC.dat ../work/DIA512-1.dat ../work/DIA512_DC.dat ../work/DIA64_Band.dat ../work/DIA64_DC.dat ../work/DIA8-VA.dat ../work/DIA8.dat ../work/DIA8_DC.dat ../work/Doped_NT.dat ../work/DosMain ../work/Fe2.dat ../work/FeO+U.dat ../work/FeO_NC.dat ../work/Febcc2.dat ../work/GaAs.dat ../work/Gly_NH.dat ../work/Gly_VS.dat ../work/Graphite_STM.dat ../work/H2-075.dat ../work/H2O.dat ../work/MCCN.dat ../work/Methane.dat ../work/Methane2.dat ../work/Methane_OO.dat ../work/Mn12.dat ../work/MnO_NC.dat ../work/Mnfcc-EvsLC.dat ../work/Mol_MnO_NC.dat ../work/NaCl.dat ../work/NaCl_FC.dat ../work/NdCo5_4f+U.dat ../work/NdCo5_4f.dat ../work/NdCo5_OC.dat ../work/NiO_NC.dat ../work/Nitro_Benzene.dat ../work/OpticalConductivityMain ../work/Pt13.dat ../work/Pt63.dat ../work/Si-Wannier90.dat ../work/Si8.dat ../work/Si8_NEB.dat ../work/SialicAcid.dat ../work/SrVO3-Wannier90.dat ../work/Valorphin_DC.dat ../work/analysis_example ../work/cellopt_example ../work/esp ../work/force_example ../work/geoopt_example ../work/input_example ../work/jx ../work/large2_example ../work/large_example ../work/ml_example ../work/nbo_example ../work/negf_example ../work/polB ../work/stress_example ../work/test_mpi ../work/unfolding_example ../work/wf_example ./ + mpiexec -np 1 ./openmx -runtest -nt 1 + tee work.1.log [d9cfad8f66ec4233bf38b7b139001bee:10301:0:10301] Caught signal 11 (Segmentation fault: invalid permissions for mapped object at address 0x7fff7df01350) ==== backtrace ==== 0 /lib64/libucs.so.0(+0x200b8) [0x7fff7ddb00b8] 1 /lib64/libucs.so.0(+0x203f0) [0x7fff7ddb03f0] 2 linux-vdso64.so.1(__kernel_sigtramp_rt64+0) [0x7fff823304d8] 3 /lib64/libuct.so.0(+0x16bcc) [0x7fff7e006bcc] 4 /lib64/ld64.so.2(+0x14fdc) [0x7fff82364fdc] 5 /lib64/ld64.so.2(+0x1a99c) [0x7fff8236a99c] 6 /lib64/libc.so.6(_dl_catch_exception+0x88) [0x7fff80e3cdf8] 7 /lib64/ld64.so.2(+0x19d04) [0x7fff82369d04] 8 /lib64/libdl.so.2(+0x1338) [0x7fff809a1338] 9 /lib64/libc.so.6(_dl_catch_exception+0x88) [0x7fff80e3cdf8] 10 /lib64/libc.so.6(_dl_catch_error+0x48) [0x7fff80e3ced8] 11 /lib64/libdl.so.2(+0x2360) [0x7fff809a2360] 12 /lib64/libdl.so.2(dlopen+0x5c) [0x7fff809a140c] 13 /usr/lib64/openmpi/lib/libopen-pal.so.40(+0x9e5c4) [0x7fff80a6e5c4] 14 /usr/lib64/openmpi/lib/libopen-pal.so.40(opal_dl_open+0x4c) [0x7fff80a6d7dc] 15 /usr/lib64/openmpi/lib/libopen-pal.so.40(mca_base_component_repository_open+0x35c) [0x7fff80a3418c] 16 /usr/lib64/openmpi/lib/libopen-pal.so.40(mca_base_component_find+0x680) [0x7fff80a31880] 17 /usr/lib64/openmpi/lib/libopen-pal.so.40(mca_base_framework_components_register+0x38) [0x7fff80a46a58] 18 /usr/lib64/openmpi/lib/libopen-pal.so.40(mca_base_framework_register+0x348) [0x7fff80a47168] 19 /usr/lib64/openmpi/lib/libopen-pal.so.40(mca_base_framework_open+0x30) [0x7fff80a47230] 20 /usr/lib64/openmpi/lib/libmpi.so.40(ompi_mpi_init+0x870) [0x7fff8125eb50] 21 /usr/lib64/openmpi/lib/libmpi.so.40(MPI_Init+0x8c) [0x7fff8129ff9c] 22 ./openmx() [0x10006450] 23 /lib64/libc.so.6(+0x24bf8) [0x7fff80cd4bf8] 24 /lib64/libc.so.6(__libc_start_main+0xb4) [0x7fff80cd4de4] =================== -------------------------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpiexec noticed that process rank 0 with PID 0 on node d9cfad8f66ec4233bf38b7b139001bee exited on signal 11 (Segmentation fault). -------------------------------------------------------------------------- ~/build/BUILD/openmx3.8 real 0m2.923s user 0m0.046s sys 0m0.047s + '[' -r runtest.result ']' + popd + module unload mpi/openmpi-ppc64le ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/openmpi-ppc64le + eval unset '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' unset 'LD_LIBRARY_PATH;' unset '__LMOD_REF_COUNT_LOADEDMODULES;' unset 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=/usr/share/lmod/lmod/share/man;' export 'MANPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' unset 'MPI_BIN;' unset 'MPI_COMPILER;' unset 'MPI_FORTRAN_MOD_DIR;' unset 'MPI_HOME;' unset 'MPI_INCLUDE;' unset 'MPI_LIB;' unset 'MPI_MAN;' unset 'MPI_PYTHON2_SITEARCH;' unset 'MPI_PYTHON3_SITEARCH;' unset 'MPI_PYTHON_SITEARCH;' unset 'MPI_SUFFIX;' unset 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib64/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' unset '__LMOD_REF_COUNT__LMFILES_;' unset '_LMFILES_;' '_ModuleTable001_=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;' export '_ModuleTable001_;' '_ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0=;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' ++ unset __LMOD_REF_COUNT_LD_LIBRARY_PATH ++ unset LD_LIBRARY_PATH ++ unset __LMOD_REF_COUNT_LOADEDMODULES ++ unset LOADEDMODULES ++ __LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1 ++ export __LMOD_REF_COUNT_MANPATH ++ MANPATH=/usr/share/lmod/lmod/share/man ++ export MANPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ unset MPI_BIN ++ unset MPI_COMPILER ++ unset MPI_FORTRAN_MOD_DIR ++ unset MPI_HOME ++ unset MPI_INCLUDE ++ unset MPI_LIB ++ unset MPI_MAN ++ unset MPI_PYTHON2_SITEARCH ++ unset MPI_PYTHON3_SITEARCH ++ unset MPI_PYTHON_SITEARCH ++ unset MPI_SUFFIX ++ unset MPI_SYSCONFIG ++ __LMOD_REF_COUNT_PATH='/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' ++ export __LMOD_REF_COUNT_PATH ++ PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin ++ export PATH ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib64/pkgconfig:1;/usr/share/pkgconfig:1' ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH ++ PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ unset __LMOD_REF_COUNT__LMFILES_ ++ unset _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0= ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ ++ : -s sh + eval + exit 0 Processing files: openmx-openmpi-3.8.5-3.fc30.ppc64le Provides: openmx-openmpi = 3.8.5-3.fc30 openmx-openmpi(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.17)(64bit) libfftw3.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.5()(64bit) libgfortran.so.5(GFORTRAN_8)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(GOMP_4.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libgomp.so.1(OMP_2.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.17)(64bit) libmpi.so.40()(64bit)(openmpi-ppc64le) libmpi_mpifh.so.40()(64bit)(openmpi-ppc64le) libmpi_usempif08.so.40()(64bit)(openmpi-ppc64le) libopenblas.so.0()(64bit) libpthread.so.0()(64bit) libpthread.so.0(GLIBC_2.17)(64bit) rtld(GNU_HASH) Processing files: openmx-mpich-3.8.5-3.fc30.ppc64le Provides: openmx-mpich = 3.8.5-3.fc30 openmx-mpich(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.17)(64bit) libfftw3.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.5()(64bit) libgfortran.so.5(GFORTRAN_8)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(GOMP_4.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libgomp.so.1(OMP_2.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.17)(64bit) libmpi.so.12()(64bit)(mpich-ppc64le) libmpifort.so.12()(64bit)(mpich-ppc64le) libopenblas.so.0()(64bit) libpthread.so.0()(64bit) libpthread.so.0(GLIBC_2.17)(64bit) rtld(GNU_HASH) Processing files: openmx-data-3.8.5-3.fc30.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.jlgnR5 + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-data + export LC_ALL=C + LC_ALL=C + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-data + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-data + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-data + exit 0 Provides: openmx-data = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: openmx-common-3.8.5-3.fc30.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.Nhnxuv + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-common + export LC_ALL=C + LC_ALL=C + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-common + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-common + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-common + exit 0 Provides: openmx-common = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: openmx-debugsource-3.8.5-3.fc30.ppc64le Provides: openmx-debugsource = 3.8.5-3.fc30 openmx-debugsource(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: openmx-debuginfo-3.8.5-3.fc30.ppc64le Provides: openmx-debuginfo = 3.8.5-3.fc30 openmx-debuginfo(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: openmx-debugsource(ppc-64) = 3.8.5-3.fc30 Processing files: openmx-openmpi-debuginfo-3.8.5-3.fc30.ppc64le Provides: debuginfo(build-id) = 52f3fb6dd9a92bc84c3c481da52d2ff3ca0a2280 debuginfo(build-id) = 69f7cde325ba4ab2c649004419a6bea362bb6cd0 debuginfo(build-id) = 6eb50740c0551f64b6cd5904831307751f909a81 debuginfo(build-id) = 8951e6ea6bbd1f0243ca65e228f7eb236bfc35fe debuginfo(build-id) = 8c0270e51b3bb7558c397eca034bd548225aa5a1 debuginfo(build-id) = 9d872ee63c1262127dc75f896e2e339cb314db6f debuginfo(build-id) = c686664355e0d699b7c9ffff10c83de5f4856778 debuginfo(build-id) = e56da8c25a354e773002b6ff0809a3877409fa1e openmx-openmpi-debuginfo = 3.8.5-3.fc30 openmx-openmpi-debuginfo(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: openmx-debugsource(ppc-64) = 3.8.5-3.fc30 Processing files: openmx-mpich-debuginfo-3.8.5-3.fc30.ppc64le Provides: debuginfo(build-id) = 01f6d611284461152c10978ad0555bc50f599a0c debuginfo(build-id) = 20b473f67eb370c352bb13dce4e3fe9b0f3ed353 debuginfo(build-id) = 568f0e78149f47effe0dbc3f12bc7e74a8959fb4 debuginfo(build-id) = 6f6fd63bee62d6b2584beca1867a5006c0d94c46 debuginfo(build-id) = 7f3adb7527d60c65f49417a9d434bd8fb4eb2fd1 debuginfo(build-id) = ae4597339b70e37c50092e0259690a24019b13ed debuginfo(build-id) = d30bf8d004a540848ccf58e5c4c7fc70de7eeb11 debuginfo(build-id) = debe01f53c023a4fd78ff9cd8753a25622547a93 openmx-mpich-debuginfo = 3.8.5-3.fc30 openmx-mpich-debuginfo(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: openmx-debugsource(ppc-64) = 3.8.5-3.fc30 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le Wrote: /builddir/build/RPMS/openmx-openmpi-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-mpich-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-data-3.8.5-3.fc30.noarch.rpm Wrote: /builddir/build/RPMS/openmx-common-3.8.5-3.fc30.noarch.rpm Wrote: /builddir/build/RPMS/openmx-debugsource-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-debuginfo-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-openmpi-debuginfo-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-mpich-debuginfo-3.8.5-3.fc30.ppc64le.rpm Executing(%clean): /bin/sh -e /var/tmp/rpm-tmp.avgjFp + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + /usr/bin/rm -rf /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le + exit 0 Finish: rpmbuild openmx-3.8.5-3.fc30.src.rpm INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/829489-fedora-rawhide-ppc64le-1543198303.391841/root/var/log/dnf.log /var/lib/mock/829489-fedora-rawhide-ppc64le-1543198303.391841/root/var/log/dnf.librepo.log /var/lib/mock/829489-fedora-rawhide-ppc64le-1543198303.391841/root/var/log/dnf.rpm.log Finish: build phase for openmx-3.8.5-3.fc30.src.rpm INFO: Done(/var/lib/copr-rpmbuild/results/openmx-3.8.5-3.fc30.src.rpm) Config(child) 9 minutes 53 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot Finish: run