Sun Jun 7 11:21:46 UTC 2020 I: starting to build molds/buster/i386 on jenkins on '2020-06-07 11:21' Sun Jun 7 11:21:46 UTC 2020 I: The jenkins build log is/was available at https://jenkins.debian.net/userContent/reproducible/debian/build_service/i386_12/7105/console.log Sun Jun 7 11:21:46 UTC 2020 I: Downloading source for buster/molds=0.3.1-1 --2020-06-07 11:21:46-- http://deb.debian.org/debian/pool/main/m/molds/molds_0.3.1-1.dsc Connecting to 78.137.99.97:3128... connected. Proxy request sent, awaiting response... 200 OK Length: 2044 (2.0K) Saving to: ‘molds_0.3.1-1.dsc’ 0K . 100% 120M=0s 2020-06-07 11:21:46 (120 MB/s) - ‘molds_0.3.1-1.dsc’ saved [2044/2044] Sun Jun 7 11:21:46 UTC 2020 I: molds_0.3.1-1.dsc -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Format: 3.0 (quilt) Source: molds Binary: molds Architecture: any Version: 0.3.1-1 Maintainer: Debichem Team Uploaders: Michael Banck Homepage: http://en.sourceforge.jp/projects/molds/ Standards-Version: 3.9.6 Vcs-Browser: http://svn.debian.org/wsvn/debichem/unstable/molds/ Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/molds/ Build-Depends: debhelper (>= 7.0.50~), ruby, gawk, libopenblas-dev, liblapacke-dev, libblas-dev, libboost-dev, libboost-mpi-dev, libboost-serialization-dev, libboost-thread-dev, mpi-default-bin, mpi-default-dev Package-List: molds deb science optional arch=any Checksums-Sha1: 7689c0066ffa9d87ae929ed399f768499644a3ce 1048977 molds_0.3.1.orig.tar.gz de982b75023caeb6d9b344c2865d363e74b6a11b 4956 molds_0.3.1-1.debian.tar.xz Checksums-Sha256: 2ba0311ad2258bfaba8a7c5706ab240a243a82f243f0da7085f7cad678bc772e 1048977 molds_0.3.1.orig.tar.gz 7c0000486ca9ea89f84b8d3f85583990368a0bda02902959de530a8c0fe3cd22 4956 molds_0.3.1-1.debian.tar.xz Files: 5b74e912bcda313c0b0c76930dd6a500 1048977 molds_0.3.1.orig.tar.gz 99ef53af3990e8113f8b5da7aeec4b34 4956 molds_0.3.1-1.debian.tar.xz -----BEGIN PGP SIGNATURE----- Version: GnuPG v1 iQIcBAEBAgAGBQJUTUhuAAoJENxoaie0NIGwIzoP/23iZ1GidwFkkqb4a1ib22gN dHexyzTCOnuoOTf0nNK+E1FzF7eehPPGSRs1PRs38akg/HT5l9BIKAFSZK6UpFeq 7E+LHvIho0qFnLnJpKetDG8ewkVnjMn2aY5IYud+ncgDNWIRzDjrBq+TdcQW4nPi FSZbucqQ5nm5IdaoaZclffybqFKC6+zkmpQNruooYZmbX8NaUnFtvi83gj2uf20B C6oUh+iyWBcafmOKsTadQJLHHjqlEL/Bl4SlGyGQS8peUjsrf83PsgEQuAKnz2lc buDlQVuwJTbwbMlPYcNtjlt3DWKBImFOuBtMohzPVEaxNGctwlUW4nLF/4mFETBs YN6libGyiOcqfyeBJgxvEJYZp4yMSHRmvErUT4QNm1p3TIgM+G24/5LyfBiFYEpg P7dIDlDXkgDHWPYryi5ZJtSZ9pg9x/udCaRfj2f8Y6/4YzSgc7v4IL9FYdmthB9R mIRYXWvC2xQVHXyz9jm+NuraffNsZQ3JRO2ZfBn19q9uvpJoR6mk7Lxm2ZLG9VNG KpIRXSaBCI31NAAOXV6MJa7BmyhRTLg//MWN5uB/oSk2Zjc8yGZ+cxmXw7JDBU6P MWE4FgF8zPeAK1kmxvA3B7JMcnw2hYDO+4vQCQi2LaIgirGFycGsD8Fyfdcr1cf/ 0t2hMPFLB1WrKwlpgyCP =9dr7 -----END PGP SIGNATURE----- Sun Jun 7 11:21:46 UTC 2020 I: Checking whether the package is not for us Sun Jun 7 11:21:46 UTC 2020 I: Starting 1st build on remote node profitbricks-build16-i386.debian.net. Sun Jun 7 11:21:46 UTC 2020 I: Preparing to do remote build '1' on profitbricks-build16-i386.debian.net. Sun Jun 7 11:28:52 UTC 2020 I: Deleting $TMPDIR on profitbricks-build16-i386.debian.net. I: pbuilder: network access will be disabled during build I: Current time: Sat Jul 10 05:44:47 -12 2021 I: pbuilder-time-stamp: 1625939087 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/buster-reproducible-base.tgz] I: copying local configuration I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: using eatmydata during job I: Copying source file I: copying [molds_0.3.1-1.dsc] I: copying [./molds_0.3.1.orig.tar.gz] I: copying [./molds_0.3.1-1.debian.tar.xz] I: Extracting source gpgv: unknown type of key resource 'trustedkeys.kbx' gpgv: keyblock resource '/root/.gnupg/trustedkeys.kbx': General error gpgv: Signature made Sun Oct 26 07:15:58 2014 -12 gpgv: using RSA key DC686A27B43481B0 gpgv: Can't check signature: No public key dpkg-source: warning: failed to verify signature on ./molds_0.3.1-1.dsc dpkg-source: info: extracting molds in molds-0.3.1 dpkg-source: info: unpacking molds_0.3.1.orig.tar.gz dpkg-source: info: unpacking molds_0.3.1-1.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying makefile_flags.patch dpkg-source: info: applying testsuite_output.patch dpkg-source: info: applying fix-ftbfs-with-GCC-4.9.patch I: using fakeroot in build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/45769/tmp/hooks/D02_print_environment starting I: set BUILDDIR='/build' BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' BUILDUSERNAME='pbuilder1' BUILD_ARCH='i386' DEBIAN_FRONTEND='noninteractive' DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=18' DISTRIBUTION='' HOME='/root' HOST_ARCH='i386' IFS=' ' INVOCATION_ID='46e91b4076104cdcb9a24f05af70145f' LANG='C' LANGUAGE='en_US:en' LC_ALL='C' LD_LIBRARY_PATH='/usr/lib/libeatmydata' LD_PRELOAD='libeatmydata.so' MAIL='/var/mail/root' OPTIND='1' PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' PBCURRENTCOMMANDLINEOPERATION='build' PBUILDER_OPERATION='build' PBUILDER_PKGDATADIR='/usr/share/pbuilder' PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' PBUILDER_SYSCONFDIR='/etc' PPID='45769' PS1='# ' PS2='> ' PS4='+ ' PWD='/' SHELL='/bin/bash' SHLVL='2' SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/tmp.6dLFUqQuEZ/pbuilderrc_UJ1O --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/buster-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/tmp.6dLFUqQuEZ/b1 --logfile b1/build.log molds_0.3.1-1.dsc' SUDO_GID='112' SUDO_UID='107' SUDO_USER='jenkins' TERM='unknown' TZ='/usr/share/zoneinfo/Etc/GMT+12' USER='root' _='/usr/bin/systemd-run' http_proxy='http://85.184.249.68:3128' I: uname -a Linux profitbricks-build16-i386 4.19.0-9-amd64 #1 SMP Debian 4.19.118-2 (2020-04-29) x86_64 GNU/Linux I: ls -l /bin total 5476 -rwxr-xr-x 1 root root 1302248 Apr 17 2019 bash -rwxr-xr-x 3 root root 38280 Jul 10 2019 bunzip2 -rwxr-xr-x 3 root root 38280 Jul 10 2019 bzcat lrwxrwxrwx 1 root root 6 Jul 10 2019 bzcmp -> bzdiff -rwxr-xr-x 1 root root 2227 Jul 10 2019 bzdiff lrwxrwxrwx 1 root root 6 Jul 10 2019 bzegrep -> bzgrep -rwxr-xr-x 1 root root 4877 Jun 24 2019 bzexe lrwxrwxrwx 1 root root 6 Jul 10 2019 bzfgrep -> bzgrep -rwxr-xr-x 1 root root 3641 Jul 10 2019 bzgrep -rwxr-xr-x 3 root root 38280 Jul 10 2019 bzip2 -rwxr-xr-x 1 root root 17768 Jul 10 2019 bzip2recover lrwxrwxrwx 1 root root 6 Jul 10 2019 bzless -> bzmore -rwxr-xr-x 1 root root 1297 Jul 10 2019 bzmore -rwxr-xr-x 1 root root 38692 Feb 28 2019 cat -rwxr-xr-x 1 root root 75588 Feb 28 2019 chgrp -rwxr-xr-x 1 root root 63268 Feb 28 2019 chmod -rwxr-xr-x 1 root root 75588 Feb 28 2019 chown -rwxr-xr-x 1 root root 153732 Feb 28 2019 cp -rwxr-xr-x 1 root root 132820 Jan 17 2019 dash -rwxr-xr-x 1 root root 120676 Feb 28 2019 date -rwxr-xr-x 1 root root 92040 Feb 28 2019 dd -rwxr-xr-x 1 root root 100620 Feb 28 2019 df -rwxr-xr-x 1 root root 149736 Feb 28 2019 dir -rwxr-xr-x 1 root root 79412 Jan 9 2019 dmesg lrwxrwxrwx 1 root root 8 Sep 26 2018 dnsdomainname -> hostname lrwxrwxrwx 1 root root 8 Sep 26 2018 domainname -> hostname -rwxr-xr-x 1 root root 34532 Feb 28 2019 echo -rwxr-xr-x 1 root root 28 Jan 7 2019 egrep -rwxr-xr-x 1 root root 34532 Feb 28 2019 false -rwxr-xr-x 1 root root 28 Jan 7 2019 fgrep -rwxr-xr-x 1 root root 67700 Jan 9 2019 findmnt -rwsr-xr-x 1 root root 30112 Apr 22 2020 fusermount -rwxr-xr-x 1 root root 206392 Jan 7 2019 grep -rwxr-xr-x 2 root root 2345 Jan 5 2019 gunzip -rwxr-xr-x 1 root root 6375 Jan 5 2019 gzexe -rwxr-xr-x 1 root root 100952 Jan 5 2019 gzip -rwxr-xr-x 1 root root 21916 Sep 26 2018 hostname -rwxr-xr-x 1 root root 79752 Feb 28 2019 ln -rwxr-xr-x 1 root root 55400 Jul 26 2018 login -rwxr-xr-x 1 root root 149736 Feb 28 2019 ls -rwxr-xr-x 1 root root 112032 Jan 9 2019 lsblk -rwxr-xr-x 1 root root 87972 Feb 28 2019 mkdir -rwxr-xr-x 1 root root 79748 Feb 28 2019 mknod -rwxr-xr-x 1 root root 46916 Feb 28 2019 mktemp -rwxr-xr-x 1 root root 42348 Jan 9 2019 more -rwsr-xr-x 1 root root 50592 Jan 9 2019 mount -rwxr-xr-x 1 root root 13724 Jan 9 2019 mountpoint -rwxr-xr-x 1 root root 157832 Feb 28 2019 mv lrwxrwxrwx 1 root root 8 Sep 26 2018 nisdomainname -> hostname lrwxrwxrwx 1 root root 14 Feb 14 2019 pidof -> /sbin/killall5 -rwxr-xr-x 1 root root 38660 Feb 28 2019 pwd lrwxrwxrwx 1 root root 4 Apr 17 2019 rbash -> bash -rwxr-xr-x 1 root root 46852 Feb 28 2019 readlink -rwxr-xr-x 1 root root 75588 Feb 28 2019 rm -rwxr-xr-x 1 root root 42756 Feb 28 2019 rmdir -rwxr-xr-x 1 root root 22276 Jan 21 2019 run-parts -rwxr-xr-x 1 root root 125036 Dec 22 2018 sed lrwxrwxrwx 1 root root 4 Jul 9 02:47 sh -> dash -rwxr-xr-x 1 root root 34532 Feb 28 2019 sleep -rwxr-xr-x 1 root root 79652 Feb 28 2019 stty -rwsr-xr-x 1 root root 71072 Jan 9 2019 su -rwxr-xr-x 1 root root 34564 Feb 28 2019 sync -rwxr-xr-x 1 root root 504024 Apr 23 2019 tar -rwxr-xr-x 1 root root 13860 Jan 21 2019 tempfile -rwxr-xr-x 1 root root 104292 Feb 28 2019 touch -rwxr-xr-x 1 root root 34532 Feb 28 2019 true -rwxr-xr-x 1 root root 17768 Apr 22 2020 ulockmgr_server -rwsr-xr-x 1 root root 30108 Jan 9 2019 umount -rwxr-xr-x 1 root root 34532 Feb 28 2019 uname -rwxr-xr-x 2 root root 2345 Jan 5 2019 uncompress -rwxr-xr-x 1 root root 149736 Feb 28 2019 vdir -rwxr-xr-x 1 root root 34208 Jan 9 2019 wdctl -rwxr-xr-x 1 root root 946 Jan 21 2019 which lrwxrwxrwx 1 root root 8 Sep 26 2018 ypdomainname -> hostname -rwxr-xr-x 1 root root 1983 Jan 5 2019 zcat -rwxr-xr-x 1 root root 1677 Jan 5 2019 zcmp -rwxr-xr-x 1 root root 5879 Jan 5 2019 zdiff -rwxr-xr-x 1 root root 29 Jan 5 2019 zegrep -rwxr-xr-x 1 root root 29 Jan 5 2019 zfgrep -rwxr-xr-x 1 root root 2080 Jan 5 2019 zforce -rwxr-xr-x 1 root root 7584 Jan 5 2019 zgrep -rwxr-xr-x 1 root root 2205 Jan 5 2019 zless -rwxr-xr-x 1 root root 1841 Jan 5 2019 zmore -rwxr-xr-x 1 root root 4552 Jan 5 2019 znew I: user script /srv/workspace/pbuilder/45769/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: i386 Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: debhelper (>= 7.0.50~), ruby, gawk, libopenblas-dev, liblapacke-dev, libblas-dev, libboost-dev, libboost-mpi-dev, libboost-serialization-dev, libboost-thread-dev, mpi-default-bin, mpi-default-dev dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 19234 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on debhelper (>= 7.0.50~); however: Package debhelper is not installed. pbuilder-satisfydepends-dummy depends on ruby; however: Package ruby is not installed. pbuilder-satisfydepends-dummy depends on gawk; however: Package gawk is not installed. pbuilder-satisfydepends-dummy depends on libopenblas-dev; however: Package libopenblas-dev is not installed. pbuilder-satisfydepends-dummy depends on liblapacke-dev; however: Package liblapacke-dev is not installed. pbuilder-satisfydepends-dummy depends on libblas-dev; however: Package libblas-dev is not installed. pbuilder-satisfydepends-dummy depends on libboost-dev; however: Package libboost-dev is not installed. pbuilder-satisfydepends-dummy depends on libboost-mpi-dev; however: Package libboost-mpi-dev is not installed. pbuilder-satisfydepends-dummy depends on libboost-serialization-dev; however: Package libboost-serialization-dev is not installed. pbuilder-satisfydepends-dummy depends on libboost-thread-dev; however: Package libboost-thread-dev is not installed. pbuilder-satisfydepends-dummy depends on mpi-default-bin; however: Package mpi-default-bin is not installed. pbuilder-satisfydepends-dummy depends on mpi-default-dev; however: Package mpi-default-dev is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdmainutils{a} ca-certificates{a} debhelper{a} dh-autoreconf{a} dh-strip-nondeterminism{a} dwz{a} file{a} gawk{a} gettext{a} gettext-base{a} groff-base{a} ibverbs-providers{a} intltool-debian{a} libarchive-zip-perl{a} libblas-dev{a} libblas3{a} libboost-atomic1.67-dev{a} libboost-atomic1.67.0{a} libboost-chrono1.67-dev{a} libboost-chrono1.67.0{a} libboost-date-time1.67-dev{a} libboost-date-time1.67.0{a} libboost-dev{a} libboost-mpi-dev{a} libboost-mpi1.67-dev{a} libboost-mpi1.67.0{a} libboost-serialization-dev{a} libboost-serialization1.67-dev{a} libboost-serialization1.67.0{a} libboost-system1.67-dev{a} libboost-thread-dev{a} libboost-thread1.67-dev{a} libboost-thread1.67.0{a} libboost1.67-dev{a} libbsd0{a} libcroco3{a} libedit2{a} libelf1{a} libevent-2.1-6{a} libevent-core-2.1-6{a} libevent-pthreads-2.1-6{a} libfabric1{a} libfile-stripnondeterminism-perl{a} libgfortran5{a} libglib2.0-0{a} libgssapi-krb5-2{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc5{a} libibverbs-dev{a} libibverbs1{a} libicu63{a} libk5crypto3{a} libkeyutils1{a} libkrb5-3{a} libkrb5support0{a} liblapacke{a} liblapacke-dev{a} libltdl-dev{a} libltdl7{a} libmagic-mgc{a} libmagic1{a} libncurses6{a} libnl-3-200{a} libnl-3-dev{a} libnl-route-3-200{a} libnl-route-3-dev{a} libnuma-dev{a} libnuma1{a} libopenblas-base{a} libopenblas-dev{a} libopenmpi-dev{a} libopenmpi3{a} libpciaccess0{a} libpipeline1{a} libpmix2{a} libpsm-infinipath1{a} librdmacm1{a} libreadline7{a} libruby2.5{a} libsigsegv2{a} libssl1.1{a} libtmglib-dev{a} libtmglib3{a} libtool{a} libuchardet0{a} libxml2{a} libyaml-0-2{a} m4{a} man-db{a} mpi-default-bin{a} mpi-default-dev{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} openssl{a} po-debconf{a} rake{a} readline-common{a} ruby{a} ruby-did-you-mean{a} ruby-minitest{a} ruby-net-telnet{a} ruby-power-assert{a} ruby-test-unit{a} ruby-xmlrpc{a} ruby2.5{a} rubygems-integration{a} sensible-utils{a} The following packages are RECOMMENDED but will NOT be installed: curl fonts-lato krb5-locales libarchive-cpio-perl libcoarrays-openmpi-dev libglib2.0-data libgpm2 libjs-jquery libmail-sendmail-perl lynx shared-mime-info wget xauth xdg-user-dirs zip 0 packages upgraded, 114 newly installed, 0 to remove and 0 not upgraded. Need to get 57.4 MB of archives. After unpacking 367 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian buster/main i386 libbsd0 i386 0.9.1-2 [104 kB] Get: 2 http://deb.debian.org/debian buster/main i386 bsdmainutils i386 11.1.2+b1 [193 kB] Get: 3 http://deb.debian.org/debian buster/main i386 libuchardet0 i386 0.0.6-3 [65.2 kB] Get: 4 http://deb.debian.org/debian buster/main i386 groff-base i386 1.22.4-3 [935 kB] Get: 5 http://deb.debian.org/debian buster/main i386 libpipeline1 i386 1.5.1-2 [33.3 kB] Get: 6 http://deb.debian.org/debian buster/main i386 man-db i386 2.8.5-2 [1284 kB] Get: 7 http://deb.debian.org/debian buster/main i386 readline-common all 7.0-5 [70.6 kB] Get: 8 http://deb.debian.org/debian buster/main i386 libreadline7 i386 7.0-5 [156 kB] Get: 9 http://deb.debian.org/debian buster/main i386 libsigsegv2 i386 2.12-2 [33.2 kB] Get: 10 http://deb.debian.org/debian buster/main i386 gawk i386 1:4.2.1+dfsg-1 [668 kB] Get: 11 http://deb.debian.org/debian buster/main i386 sensible-utils all 0.0.12 [15.8 kB] Get: 12 http://deb.debian.org/debian buster/main i386 libmagic-mgc i386 1:5.35-4+deb10u1 [242 kB] Get: 13 http://deb.debian.org/debian buster/main i386 libmagic1 i386 1:5.35-4+deb10u1 [124 kB] Get: 14 http://deb.debian.org/debian buster/main i386 file i386 1:5.35-4+deb10u1 [66.3 kB] Get: 15 http://deb.debian.org/debian buster/main i386 gettext-base i386 0.19.8.1-9 [124 kB] Get: 16 http://deb.debian.org/debian buster/main i386 libedit2 i386 3.1-20181209-1 [98.2 kB] Get: 17 http://deb.debian.org/debian buster/main i386 libkeyutils1 i386 1.6-6 [15.4 kB] Get: 18 http://deb.debian.org/debian buster/main i386 libkrb5support0 i386 1.17-3 [68.6 kB] Get: 19 http://deb.debian.org/debian buster/main i386 libk5crypto3 i386 1.17-3 [126 kB] Get: 20 http://deb.debian.org/debian buster/main i386 libssl1.1 i386 1.1.1d-0+deb10u3 [1537 kB] Get: 21 http://deb.debian.org/debian buster/main i386 libkrb5-3 i386 1.17-3 [396 kB] Get: 22 http://deb.debian.org/debian buster/main i386 libgssapi-krb5-2 i386 1.17-3 [168 kB] Get: 23 http://deb.debian.org/debian buster/main i386 openssh-client i386 1:7.9p1-10+deb10u2 [834 kB] Get: 24 http://deb.debian.org/debian buster/main i386 m4 i386 1.4.18-2 [205 kB] Get: 25 http://deb.debian.org/debian buster/main i386 autoconf all 2.69-11 [341 kB] Get: 26 http://deb.debian.org/debian buster/main i386 autotools-dev all 20180224.1 [77.0 kB] Get: 27 http://deb.debian.org/debian buster/main i386 automake all 1:1.16.1-4 [771 kB] Get: 28 http://deb.debian.org/debian buster/main i386 autopoint all 0.19.8.1-9 [434 kB] Get: 29 http://deb.debian.org/debian buster/main i386 openssl i386 1.1.1d-0+deb10u3 [853 kB] Get: 30 http://deb.debian.org/debian buster/main i386 ca-certificates all 20190110 [157 kB] Get: 31 http://deb.debian.org/debian buster/main i386 libtool all 2.4.6-9 [547 kB] Get: 32 http://deb.debian.org/debian buster/main i386 dh-autoreconf all 19 [16.9 kB] Get: 33 http://deb.debian.org/debian buster/main i386 libarchive-zip-perl all 1.64-1 [96.8 kB] Get: 34 http://deb.debian.org/debian buster/main i386 libfile-stripnondeterminism-perl all 1.1.2-1 [19.8 kB] Get: 35 http://deb.debian.org/debian buster/main i386 dh-strip-nondeterminism all 1.1.2-1 [13.0 kB] Get: 36 http://deb.debian.org/debian buster/main i386 libelf1 i386 0.176-1.1 [166 kB] Get: 37 http://deb.debian.org/debian buster/main i386 dwz i386 0.12-3 [81.4 kB] Get: 38 http://deb.debian.org/debian buster/main i386 libglib2.0-0 i386 2.58.3-2+deb10u2 [1334 kB] Get: 39 http://deb.debian.org/debian buster/main i386 libicu63 i386 63.1-6+deb10u1 [8451 kB] Get: 40 http://deb.debian.org/debian buster/main i386 libxml2 i386 2.9.4+dfsg1-7+b3 [721 kB] Get: 41 http://deb.debian.org/debian buster/main i386 libcroco3 i386 0.6.12-3 [151 kB] Get: 42 http://deb.debian.org/debian buster/main i386 libncurses6 i386 6.1+20181013-2+deb10u2 [109 kB] Get: 43 http://deb.debian.org/debian buster/main i386 gettext i386 0.19.8.1-9 [1314 kB] Get: 44 http://deb.debian.org/debian buster/main i386 intltool-debian all 0.35.0+20060710.5 [26.8 kB] Get: 45 http://deb.debian.org/debian buster/main i386 po-debconf all 1.0.21 [248 kB] Get: 46 http://deb.debian.org/debian buster/main i386 debhelper all 12.1.1 [1016 kB] Get: 47 http://deb.debian.org/debian buster/main i386 libnl-3-200 i386 3.4.0-1 [65.8 kB] Get: 48 http://deb.debian.org/debian buster/main i386 libnl-route-3-200 i386 3.4.0-1 [170 kB] Get: 49 http://deb.debian.org/debian buster/main i386 libibverbs1 i386 22.1-1 [53.9 kB] Get: 50 http://deb.debian.org/debian buster/main i386 ibverbs-providers i386 22.1-1 [201 kB] Get: 51 http://deb.debian.org/debian buster/main i386 libgfortran5 i386 8.3.0-6 [549 kB] Get: 52 http://deb.debian.org/debian buster/main i386 libblas3 i386 3.8.0-2 [142 kB] Get: 53 http://deb.debian.org/debian buster/main i386 libblas-dev i386 3.8.0-2 [150 kB] Get: 54 http://deb.debian.org/debian buster/main i386 libboost1.67-dev i386 1.67.0-13+deb10u1 [8388 kB] Get: 55 http://deb.debian.org/debian buster/main i386 libboost-atomic1.67.0 i386 1.67.0-13+deb10u1 [226 kB] Get: 56 http://deb.debian.org/debian buster/main i386 libboost-atomic1.67-dev i386 1.67.0-13+deb10u1 [225 kB] Get: 57 http://deb.debian.org/debian buster/main i386 libboost-chrono1.67.0 i386 1.67.0-13+deb10u1 [235 kB] Get: 58 http://deb.debian.org/debian buster/main i386 libboost-chrono1.67-dev i386 1.67.0-13+deb10u1 [238 kB] Get: 59 http://deb.debian.org/debian buster/main i386 libboost-date-time1.67.0 i386 1.67.0-13+deb10u1 [239 kB] Get: 60 http://deb.debian.org/debian buster/main i386 libboost-serialization1.67.0 i386 1.67.0-13+deb10u1 [325 kB] Get: 61 http://deb.debian.org/debian buster/main i386 libboost-serialization1.67-dev i386 1.67.0-13+deb10u1 [367 kB] Get: 62 http://deb.debian.org/debian buster/main i386 libboost-date-time1.67-dev i386 1.67.0-13+deb10u1 [248 kB] Get: 63 http://deb.debian.org/debian buster/main i386 libboost-dev i386 1.67.0.1 [3864 B] Get: 64 http://deb.debian.org/debian buster/main i386 libevent-2.1-6 i386 2.1.8-stable-4 [191 kB] Get: 65 http://deb.debian.org/debian buster/main i386 libevent-core-2.1-6 i386 2.1.8-stable-4 [137 kB] Get: 66 http://deb.debian.org/debian buster/main i386 libevent-pthreads-2.1-6 i386 2.1.8-stable-4 [48.1 kB] Get: 67 http://deb.debian.org/debian buster/main i386 libpsm-infinipath1 i386 3.3+20.604758e7-6 [178 kB] Get: 68 http://deb.debian.org/debian buster/main i386 librdmacm1 i386 22.1-1 [68.8 kB] Get: 69 http://deb.debian.org/debian buster/main i386 libfabric1 i386 1.6.2-3 [364 kB] Get: 70 http://deb.debian.org/debian buster/main i386 libltdl7 i386 2.4.6-9 [392 kB] Get: 71 http://deb.debian.org/debian buster/main i386 libnuma1 i386 2.0.12-1 [27.7 kB] Get: 72 http://deb.debian.org/debian buster/main i386 libhwloc5 i386 1.11.12-3 [119 kB] Get: 73 http://deb.debian.org/debian buster/main i386 libpciaccess0 i386 0.14-1 [55.7 kB] Get: 74 http://deb.debian.org/debian buster/main i386 ocl-icd-libopencl1 i386 2.2.12-2 [37.2 kB] Get: 75 http://deb.debian.org/debian buster/main i386 libhwloc-plugins i386 1.11.12-3 [17.8 kB] Get: 76 http://deb.debian.org/debian buster/main i386 libpmix2 i386 3.1.2-3 [541 kB] Get: 77 http://deb.debian.org/debian buster/main i386 libopenmpi3 i386 3.1.3-11 [2236 kB] Get: 78 http://deb.debian.org/debian buster/main i386 libboost-mpi1.67.0 i386 1.67.0-13+deb10u1 [274 kB] Get: 79 http://deb.debian.org/debian buster/main i386 openmpi-common all 3.1.3-11 [165 kB] Get: 80 http://deb.debian.org/debian buster/main i386 libnl-3-dev i386 3.4.0-1 [107 kB] Get: 81 http://deb.debian.org/debian buster/main i386 libnl-route-3-dev i386 3.4.0-1 [193 kB] Get: 82 http://deb.debian.org/debian buster/main i386 libibverbs-dev i386 22.1-1 [385 kB] Get: 83 http://deb.debian.org/debian buster/main i386 libnuma-dev i386 2.0.12-1 [40.9 kB] Get: 84 http://deb.debian.org/debian buster/main i386 libltdl-dev i386 2.4.6-9 [164 kB] Get: 85 http://deb.debian.org/debian buster/main i386 libhwloc-dev i386 1.11.12-3 [185 kB] Get: 86 http://deb.debian.org/debian buster/main i386 openmpi-bin i386 3.1.3-11 [200 kB] Get: 87 http://deb.debian.org/debian buster/main i386 libopenmpi-dev i386 3.1.3-11 [963 kB] Get: 88 http://deb.debian.org/debian buster/main i386 mpi-default-dev i386 1.13 [5476 B] Get: 89 http://deb.debian.org/debian buster/main i386 libboost-mpi1.67-dev i386 1.67.0-13+deb10u1 [388 kB] Get: 90 http://deb.debian.org/debian buster/main i386 libboost-mpi-dev i386 1.67.0.1 [3732 B] Get: 91 http://deb.debian.org/debian buster/main i386 libboost-serialization-dev i386 1.67.0.1 [3876 B] Get: 92 http://deb.debian.org/debian buster/main i386 libboost-system1.67-dev i386 1.67.0-13+deb10u1 [232 kB] Get: 93 http://deb.debian.org/debian buster/main i386 libboost-thread1.67.0 i386 1.67.0-13+deb10u1 [270 kB] Get: 94 http://deb.debian.org/debian buster/main i386 libboost-thread1.67-dev i386 1.67.0-13+deb10u1 [273 kB] Get: 95 http://deb.debian.org/debian buster/main i386 libboost-thread-dev i386 1.67.0.1 [3672 B] Get: 96 http://deb.debian.org/debian buster/main i386 libopenblas-base i386 0.3.5+ds-3 [4525 kB] Get: 97 http://deb.debian.org/debian buster/main i386 libtmglib3 i386 3.8.0-2 [128 kB] Get: 98 http://deb.debian.org/debian buster/main i386 liblapacke i386 3.8.0-2 [370 kB] Get: 99 http://deb.debian.org/debian buster/main i386 libopenblas-dev i386 0.3.5+ds-3 [3085 kB] Get: 100 http://deb.debian.org/debian buster/main i386 libtmglib-dev i386 3.8.0-2 [132 kB] Get: 101 http://deb.debian.org/debian buster/main i386 liblapacke-dev i386 3.8.0-2 [332 kB] Get: 102 http://deb.debian.org/debian buster/main i386 rubygems-integration all 1.11+deb10u1 [5212 B] Get: 103 http://deb.debian.org/debian buster/main i386 ruby2.5 i386 2.5.5-3+deb10u1 [400 kB] Get: 104 http://deb.debian.org/debian buster/main i386 ruby i386 1:2.5.1 [11.3 kB] Get: 105 http://deb.debian.org/debian buster/main i386 rake all 12.3.1-3+deb10u1 [67.1 kB] Get: 106 http://deb.debian.org/debian buster/main i386 ruby-did-you-mean all 1.2.1-1 [14.4 kB] Get: 107 http://deb.debian.org/debian buster/main i386 ruby-minitest all 5.11.3-1 [54.8 kB] Get: 108 http://deb.debian.org/debian buster/main i386 ruby-net-telnet all 0.1.1-2 [12.5 kB] Get: 109 http://deb.debian.org/debian buster/main i386 ruby-power-assert all 1.1.1-1 [10.9 kB] Get: 110 http://deb.debian.org/debian buster/main i386 ruby-test-unit all 3.2.8-1 [72.4 kB] Get: 111 http://deb.debian.org/debian buster/main i386 ruby-xmlrpc all 0.3.0-2 [23.7 kB] Get: 112 http://deb.debian.org/debian buster/main i386 libyaml-0-2 i386 0.2.1-1 [49.7 kB] Get: 113 http://deb.debian.org/debian buster/main i386 libruby2.5 i386 2.5.5-3+deb10u1 [3546 kB] Get: 114 http://deb.debian.org/debian buster/main i386 mpi-default-bin i386 1.13 [4672 B] Fetched 57.4 MB in 1s (43.2 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libbsd0:i386. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19234 files and directories currently installed.) Preparing to unpack .../0-libbsd0_0.9.1-2_i386.deb ... Unpacking libbsd0:i386 (0.9.1-2) ... Selecting previously unselected package bsdmainutils. Preparing to unpack .../1-bsdmainutils_11.1.2+b1_i386.deb ... Unpacking bsdmainutils (11.1.2+b1) ... Selecting previously unselected package libuchardet0:i386. Preparing to unpack .../2-libuchardet0_0.0.6-3_i386.deb ... Unpacking libuchardet0:i386 (0.0.6-3) ... Selecting previously unselected package groff-base. Preparing to unpack .../3-groff-base_1.22.4-3_i386.deb ... Unpacking groff-base (1.22.4-3) ... Selecting previously unselected package libpipeline1:i386. Preparing to unpack .../4-libpipeline1_1.5.1-2_i386.deb ... Unpacking libpipeline1:i386 (1.5.1-2) ... Selecting previously unselected package man-db. Preparing to unpack .../5-man-db_2.8.5-2_i386.deb ... Unpacking man-db (2.8.5-2) ... Selecting previously unselected package readline-common. Preparing to unpack .../6-readline-common_7.0-5_all.deb ... Unpacking readline-common (7.0-5) ... Selecting previously unselected package libreadline7:i386. Preparing to unpack .../7-libreadline7_7.0-5_i386.deb ... Unpacking libreadline7:i386 (7.0-5) ... Selecting previously unselected package libsigsegv2:i386. Preparing to unpack .../8-libsigsegv2_2.12-2_i386.deb ... Unpacking libsigsegv2:i386 (2.12-2) ... Setting up readline-common (7.0-5) ... Setting up libreadline7:i386 (7.0-5) ... Setting up libsigsegv2:i386 (2.12-2) ... Selecting previously unselected package gawk. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19901 files and directories currently installed.) Preparing to unpack .../000-gawk_1%3a4.2.1+dfsg-1_i386.deb ... Unpacking gawk (1:4.2.1+dfsg-1) ... Selecting previously unselected package sensible-utils. Preparing to unpack .../001-sensible-utils_0.0.12_all.deb ... Unpacking sensible-utils (0.0.12) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../002-libmagic-mgc_1%3a5.35-4+deb10u1_i386.deb ... Unpacking libmagic-mgc (1:5.35-4+deb10u1) ... Selecting previously unselected package libmagic1:i386. Preparing to unpack .../003-libmagic1_1%3a5.35-4+deb10u1_i386.deb ... Unpacking libmagic1:i386 (1:5.35-4+deb10u1) ... Selecting previously unselected package file. Preparing to unpack .../004-file_1%3a5.35-4+deb10u1_i386.deb ... Unpacking file (1:5.35-4+deb10u1) ... Selecting previously unselected package gettext-base. Preparing to unpack .../005-gettext-base_0.19.8.1-9_i386.deb ... Unpacking gettext-base (0.19.8.1-9) ... Selecting previously unselected package libedit2:i386. Preparing to unpack .../006-libedit2_3.1-20181209-1_i386.deb ... Unpacking libedit2:i386 (3.1-20181209-1) ... Selecting previously unselected package libkeyutils1:i386. Preparing to unpack .../007-libkeyutils1_1.6-6_i386.deb ... Unpacking libkeyutils1:i386 (1.6-6) ... Selecting previously unselected package libkrb5support0:i386. Preparing to unpack .../008-libkrb5support0_1.17-3_i386.deb ... Unpacking libkrb5support0:i386 (1.17-3) ... Selecting previously unselected package libk5crypto3:i386. Preparing to unpack .../009-libk5crypto3_1.17-3_i386.deb ... Unpacking libk5crypto3:i386 (1.17-3) ... Selecting previously unselected package libssl1.1:i386. Preparing to unpack .../010-libssl1.1_1.1.1d-0+deb10u3_i386.deb ... Unpacking libssl1.1:i386 (1.1.1d-0+deb10u3) ... Selecting previously unselected package libkrb5-3:i386. Preparing to unpack .../011-libkrb5-3_1.17-3_i386.deb ... Unpacking libkrb5-3:i386 (1.17-3) ... Selecting previously unselected package libgssapi-krb5-2:i386. Preparing to unpack .../012-libgssapi-krb5-2_1.17-3_i386.deb ... Unpacking libgssapi-krb5-2:i386 (1.17-3) ... Selecting previously unselected package openssh-client. Preparing to unpack .../013-openssh-client_1%3a7.9p1-10+deb10u2_i386.deb ... Unpacking openssh-client (1:7.9p1-10+deb10u2) ... Selecting previously unselected package m4. Preparing to unpack .../014-m4_1.4.18-2_i386.deb ... Unpacking m4 (1.4.18-2) ... Selecting previously unselected package autoconf. Preparing to unpack .../015-autoconf_2.69-11_all.deb ... Unpacking autoconf (2.69-11) ... Selecting previously unselected package autotools-dev. Preparing to unpack .../016-autotools-dev_20180224.1_all.deb ... Unpacking autotools-dev (20180224.1) ... Selecting previously unselected package automake. Preparing to unpack .../017-automake_1%3a1.16.1-4_all.deb ... Unpacking automake (1:1.16.1-4) ... Selecting previously unselected package autopoint. Preparing to unpack .../018-autopoint_0.19.8.1-9_all.deb ... Unpacking autopoint (0.19.8.1-9) ... Selecting previously unselected package openssl. Preparing to unpack .../019-openssl_1.1.1d-0+deb10u3_i386.deb ... Unpacking openssl (1.1.1d-0+deb10u3) ... Selecting previously unselected package ca-certificates. Preparing to unpack .../020-ca-certificates_20190110_all.deb ... Unpacking ca-certificates (20190110) ... Selecting previously unselected package libtool. Preparing to unpack .../021-libtool_2.4.6-9_all.deb ... Unpacking libtool (2.4.6-9) ... Selecting previously unselected package dh-autoreconf. Preparing to unpack .../022-dh-autoreconf_19_all.deb ... Unpacking dh-autoreconf (19) ... Selecting previously unselected package libarchive-zip-perl. Preparing to unpack .../023-libarchive-zip-perl_1.64-1_all.deb ... Unpacking libarchive-zip-perl (1.64-1) ... Selecting previously unselected package libfile-stripnondeterminism-perl. Preparing to unpack .../024-libfile-stripnondeterminism-perl_1.1.2-1_all.deb ... Unpacking libfile-stripnondeterminism-perl (1.1.2-1) ... Selecting previously unselected package dh-strip-nondeterminism. Preparing to unpack .../025-dh-strip-nondeterminism_1.1.2-1_all.deb ... Unpacking dh-strip-nondeterminism (1.1.2-1) ... Selecting previously unselected package libelf1:i386. Preparing to unpack .../026-libelf1_0.176-1.1_i386.deb ... Unpacking libelf1:i386 (0.176-1.1) ... Selecting previously unselected package dwz. Preparing to unpack .../027-dwz_0.12-3_i386.deb ... Unpacking dwz (0.12-3) ... Selecting previously unselected package libglib2.0-0:i386. Preparing to unpack .../028-libglib2.0-0_2.58.3-2+deb10u2_i386.deb ... Unpacking libglib2.0-0:i386 (2.58.3-2+deb10u2) ... Selecting previously unselected package libicu63:i386. Preparing to unpack .../029-libicu63_63.1-6+deb10u1_i386.deb ... Unpacking libicu63:i386 (63.1-6+deb10u1) ... Selecting previously unselected package libxml2:i386. Preparing to unpack .../030-libxml2_2.9.4+dfsg1-7+b3_i386.deb ... Unpacking libxml2:i386 (2.9.4+dfsg1-7+b3) ... Selecting previously unselected package libcroco3:i386. Preparing to unpack .../031-libcroco3_0.6.12-3_i386.deb ... Unpacking libcroco3:i386 (0.6.12-3) ... Selecting previously unselected package libncurses6:i386. Preparing to unpack .../032-libncurses6_6.1+20181013-2+deb10u2_i386.deb ... Unpacking libncurses6:i386 (6.1+20181013-2+deb10u2) ... Selecting previously unselected package gettext. Preparing to unpack .../033-gettext_0.19.8.1-9_i386.deb ... Unpacking gettext (0.19.8.1-9) ... Selecting previously unselected package intltool-debian. Preparing to unpack .../034-intltool-debian_0.35.0+20060710.5_all.deb ... Unpacking intltool-debian (0.35.0+20060710.5) ... Selecting previously unselected package po-debconf. Preparing to unpack .../035-po-debconf_1.0.21_all.deb ... Unpacking po-debconf (1.0.21) ... Selecting previously unselected package debhelper. Preparing to unpack .../036-debhelper_12.1.1_all.deb ... Unpacking debhelper (12.1.1) ... Selecting previously unselected package libnl-3-200:i386. Preparing to unpack .../037-libnl-3-200_3.4.0-1_i386.deb ... Unpacking libnl-3-200:i386 (3.4.0-1) ... Selecting previously unselected package libnl-route-3-200:i386. Preparing to unpack .../038-libnl-route-3-200_3.4.0-1_i386.deb ... Unpacking libnl-route-3-200:i386 (3.4.0-1) ... Selecting previously unselected package libibverbs1:i386. Preparing to unpack .../039-libibverbs1_22.1-1_i386.deb ... Unpacking libibverbs1:i386 (22.1-1) ... Selecting previously unselected package ibverbs-providers:i386. Preparing to unpack .../040-ibverbs-providers_22.1-1_i386.deb ... Unpacking ibverbs-providers:i386 (22.1-1) ... Selecting previously unselected package libgfortran5:i386. Preparing to unpack .../041-libgfortran5_8.3.0-6_i386.deb ... Unpacking libgfortran5:i386 (8.3.0-6) ... Selecting previously unselected package libblas3:i386. Preparing to unpack .../042-libblas3_3.8.0-2_i386.deb ... Unpacking libblas3:i386 (3.8.0-2) ... Selecting previously unselected package libblas-dev:i386. Preparing to unpack .../043-libblas-dev_3.8.0-2_i386.deb ... Unpacking libblas-dev:i386 (3.8.0-2) ... Selecting previously unselected package libboost1.67-dev:i386. Preparing to unpack .../044-libboost1.67-dev_1.67.0-13+deb10u1_i386.deb ... Unpacking libboost1.67-dev:i386 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-atomic1.67.0:i386. Preparing to unpack .../045-libboost-atomic1.67.0_1.67.0-13+deb10u1_i386.deb ... Unpacking libboost-atomic1.67.0:i386 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-atomic1.67-dev:i386. Preparing to unpack .../046-libboost-atomic1.67-dev_1.67.0-13+deb10u1_i386.deb ... Unpacking libboost-atomic1.67-dev:i386 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-chrono1.67.0:i386. Preparing to unpack .../047-libboost-chrono1.67.0_1.67.0-13+deb10u1_i386.deb ... Unpacking libboost-chrono1.67.0:i386 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-chrono1.67-dev:i386. Preparing to unpack .../048-libboost-chrono1.67-dev_1.67.0-13+deb10u1_i386.deb ... Unpacking libboost-chrono1.67-dev:i386 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-date-time1.67.0:i386. Preparing to unpack .../049-libboost-date-time1.67.0_1.67.0-13+deb10u1_i386.deb ... Unpacking libboost-date-time1.67.0:i386 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-serialization1.67.0:i386. Preparing to unpack .../050-libboost-serialization1.67.0_1.67.0-13+deb10u1_i386.deb ... Unpacking libboost-serialization1.67.0:i386 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-serialization1.67-dev:i386. Preparing to unpack .../051-libboost-serialization1.67-dev_1.67.0-13+deb10u1_i386.deb ... Unpacking libboost-serialization1.67-dev:i386 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-date-time1.67-dev:i386. Preparing to unpack .../052-libboost-date-time1.67-dev_1.67.0-13+deb10u1_i386.deb ... Unpacking libboost-date-time1.67-dev:i386 (1.67.0-13+deb10u1) ... 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Setting up libkrb5support0:i386 (1.17-3) ... Setting up ruby-minitest (5.11.3-1) ... Setting up libboost-chrono1.67-dev:i386 (1.67.0-13+deb10u1) ... Setting up autotools-dev (20180224.1) ... Setting up ruby-test-unit (3.2.8-1) ... Setting up libncurses6:i386 (6.1+20181013-2+deb10u2) ... Setting up ruby-net-telnet (0.1.1-2) ... Setting up autopoint (0.19.8.1-9) ... Setting up libk5crypto3:i386 (1.17-3) ... Setting up libltdl7:i386 (2.4.6-9) ... Setting up libevent-core-2.1-6:i386 (2.1.8-stable-4) ... Setting up libgfortran5:i386 (8.3.0-6) ... Setting up libevent-2.1-6:i386 (2.1.8-stable-4) ... Setting up autoconf (2.69-11) ... Setting up libnuma1:i386 (2.0.12-1) ... Setting up sensible-utils (0.0.12) ... Setting up ocl-icd-libopencl1:i386 (2.2.12-2) ... Setting up libuchardet0:i386 (0.0.6-3) ... Setting up libnl-3-200:i386 (3.4.0-1) ... Setting up openmpi-common (3.1.3-11) ... Setting up libboost-atomic1.67.0:i386 (1.67.0-13+deb10u1) ... Setting up libboost-system1.67-dev:i386 (1.67.0-13+deb10u1) ... Setting up libkrb5-3:i386 (1.17-3) ... Setting up libboost-dev:i386 (1.67.0.1) ... Setting up libpsm-infinipath1 (3.3+20.604758e7-6) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/i386-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up ruby-did-you-mean (1.2.1-1) ... Setting up libboost-serialization1.67.0:i386 (1.67.0-13+deb10u1) ... Setting up openssl (1.1.1d-0+deb10u3) ... Setting up libbsd0:i386 (0.9.1-2) ... Setting up libelf1:i386 (0.176-1.1) ... Setting up ruby-xmlrpc (0.3.0-2) ... Setting up libxml2:i386 (2.9.4+dfsg1-7+b3) ... Setting up automake (1:1.16.1-4) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up libboost-atomic1.67-dev:i386 (1.67.0-13+deb10u1) ... Setting up libfile-stripnondeterminism-perl (1.1.2-1) ... Setting up libopenblas-base:i386 (0.3.5+ds-3) ... update-alternatives: using /usr/lib/i386-linux-gnu/openblas/libblas.so.3 to provide /usr/lib/i386-linux-gnu/libblas.so.3 (libblas.so.3-i386-linux-gnu) in auto mode update-alternatives: using /usr/lib/i386-linux-gnu/openblas/liblapack.so.3 to provide /usr/lib/i386-linux-gnu/liblapack.so.3 (liblapack.so.3-i386-linux-gnu) in auto mode Setting up libboost-serialization1.67-dev:i386 (1.67.0-13+deb10u1) ... Setting up libevent-pthreads-2.1-6:i386 (2.1.8-stable-4) ... Setting up libboost-thread1.67.0:i386 (1.67.0-13+deb10u1) ... Setting up libtool (2.4.6-9) ... Setting up libhwloc5:i386 (1.11.12-3) ... Setting up libedit2:i386 (3.1-20181209-1) ... Setting up libhwloc-plugins:i386 (1.11.12-3) ... Setting up libnuma-dev:i386 (2.0.12-1) ... Setting up libnl-route-3-200:i386 (3.4.0-1) ... Setting up libltdl-dev:i386 (2.4.6-9) ... Setting up ca-certificates (20190110) ... Updating certificates in /etc/ssl/certs... 128 added, 0 removed; done. Setting up libopenblas-dev:i386 (0.3.5+ds-3) ... update-alternatives: using /usr/lib/i386-linux-gnu/openblas/libblas.so to provide /usr/lib/i386-linux-gnu/libblas.so (libblas.so-i386-linux-gnu) in auto mode update-alternatives: using /usr/lib/i386-linux-gnu/openblas/liblapack.so to provide /usr/lib/i386-linux-gnu/liblapack.so (liblapack.so-i386-linux-gnu) in auto mode Setting up libboost-date-time1.67-dev:i386 (1.67.0-13+deb10u1) ... Setting up libblas3:i386 (3.8.0-2) ... Setting up libtmglib3:i386 (3.8.0-2) ... Setting up bsdmainutils (11.1.2+b1) ... update-alternatives: using /usr/bin/bsd-write to provide /usr/bin/write (write) in auto mode update-alternatives: using /usr/bin/bsd-from to provide /usr/bin/from (from) in auto mode Setting up libgssapi-krb5-2:i386 (1.17-3) ... Setting up libcroco3:i386 (0.6.12-3) ... Setting up libboost-serialization-dev:i386 (1.67.0.1) ... Setting up dwz (0.12-3) ... Setting up libnl-3-dev:i386 (3.4.0-1) ... Setting up groff-base (1.22.4-3) ... Setting up liblapacke:i386 (3.8.0-2) ... Setting up libhwloc-dev:i386 (1.11.12-3) ... Setting up libtmglib-dev:i386 (3.8.0-2) ... Setting up libblas-dev:i386 (3.8.0-2) ... Setting up libibverbs1:i386 (22.1-1) ... Setting up gettext (0.19.8.1-9) ... Setting up libpmix2:i386 (3.1.2-3) ... Setting up ibverbs-providers:i386 (22.1-1) ... Setting up libboost-thread1.67-dev:i386 (1.67.0-13+deb10u1) ... Setting up openssh-client (1:7.9p1-10+deb10u2) ... Setting up rubygems-integration (1.11+deb10u1) ... Setting up liblapacke-dev:i386 (3.8.0-2) ... Setting up man-db (2.8.5-2) ... Not building database; man-db/auto-update is not 'true'. Setting up intltool-debian (0.35.0+20060710.5) ... Setting up libnl-route-3-dev:i386 (3.4.0-1) ... Setting up libboost-thread-dev:i386 (1.67.0.1) ... Setting up librdmacm1:i386 (22.1-1) ... Setting up po-debconf (1.0.21) ... Setting up libibverbs-dev:i386 (22.1-1) ... Setting up libfabric1 (1.6.2-3) ... Setting up libopenmpi3:i386 (3.1.3-11) ... Setting up libboost-mpi1.67.0 (1.67.0-13+deb10u1) ... Setting up openmpi-bin (3.1.3-11) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up mpi-default-bin (1.13) ... Setting up libopenmpi-dev:i386 (3.1.3-11) ... update-alternatives: using /usr/lib/i386-linux-gnu/openmpi/include to provide /usr/include/i386-linux-gnu/mpi (mpi-i386-linux-gnu) in auto mode Setting up mpi-default-dev (1.13) ... Setting up libboost-mpi1.67-dev (1.67.0-13+deb10u1) ... Setting up libboost-mpi-dev (1.67.0.1) ... Setting up dh-autoreconf (19) ... Setting up rake (12.3.1-3+deb10u1) ... Setting up dh-strip-nondeterminism (1.1.2-1) ... Setting up libruby2.5:i386 (2.5.5-3+deb10u1) ... Setting up debhelper (12.1.1) ... Setting up ruby2.5 (2.5.5-3+deb10u1) ... Setting up ruby (1:2.5.1) ... Processing triggers for libc-bin (2.28-10) ... Processing triggers for ca-certificates (20190110) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps Reading package lists... Building dependency tree... Reading state information... fakeroot is already the newest version (1.23-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package I: Running cd /build/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b dpkg-buildpackage: info: source package molds dpkg-buildpackage: info: source version 0.3.1-1 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Michael Banck dpkg-source --before-build . dpkg-buildpackage: info: host architecture i386 dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file fakeroot debian/rules clean dh clean dh: Compatibility levels before 9 are deprecated (level 7 in use) debian/rules override_dh_auto_clean make[1]: Entering directory '/build/molds-0.3.1' (cd src; make -f Makefile_GNU clean) make[2]: Entering directory '/build/molds-0.3.1/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep rm -f obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o molds obj/objfile.dep make[2]: Leaving directory '/build/molds-0.3.1/src' rm -f test/temp.dat make[1]: Leaving directory '/build/molds-0.3.1' dh_clean dh_clean: Compatibility levels before 9 are deprecated (level 7 in use) debian/rules build dh build dh: Compatibility levels before 9 are deprecated (level 7 in use) dh_update_autotools_config debian/rules override_dh_auto_build make[1]: Entering directory '/build/molds-0.3.1' (cd src; make -f Makefile_GNU) make[2]: Entering directory '/build/molds-0.3.1/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Enums.o base/Enums.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/PrintController.o base/PrintController.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDSException.o base/MolDSException.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/MolDSException.cpp: In member function 'void MolDS_base::MolDSException::GetBacktrace(int)': base/MolDSException.cpp:61:26: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare] if(this->backtraceSize==bufsize){ ~~~~~~~~~~~~~~~~~~~^~~~~~~~~ base/MolDSException.cpp: In member function 'virtual const char* MolDS_base::MolDSException::what() const': base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const unsigned int'} [-Wsign-compare] for(int i = 0; i < this->backtraceSize; i++){ ~~^~~~~~~~~~~~~~~~~~~~~ base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_oarchive]': /usr/include/boost/serialization/access.hpp:116:9: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:68:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:126:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/oserializer.hpp:153:40: required from 'void boost::archive::detail::oserializer::save_object_data(boost::archive::detail::basic_oarchive&, const void*) const [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/oserializer.hpp:106:1: [ skipping 2 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ] /usr/include/boost/archive/detail/oserializer.hpp:315:22: required from 'static void boost::archive::detail::save_non_pointer_type::invoke(Archive&, const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' /usr/include/boost/archive/detail/oserializer.hpp:539:18: required from 'void boost::archive::save(Archive&, T&) [with Archive = boost::archive::text_oarchive; T = const MolDS_base::MolDSException]' /usr/include/boost/archive/detail/common_oarchive.hpp:71:22: required from 'void boost::archive::detail::common_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' /usr/include/boost/archive/basic_text_oarchive.hpp:83:9: required from 'void boost::archive::basic_text_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' /usr/include/boost/archive/detail/interface_oarchive.hpp:70:9: required from 'Archive& boost::archive::detail::interface_oarchive::operator<<(const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' base/MolDSException.cpp:164:16: required from here base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare] for(int i = 0; i < this->backtraceSize; i++){ ~~^~~~~~~~~~~~~~~~~~~~~ base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_iarchive]': /usr/include/boost/serialization/access.hpp:116:9: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:68:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:126:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/iserializer.hpp:189:40: required from 'void boost::archive::detail::iserializer::load_object_data(boost::archive::detail::basic_iarchive&, void*, unsigned int) const [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/iserializer.hpp:121:1: required from 'class boost::archive::detail::iserializer' /usr/include/boost/archive/detail/iserializer.hpp:370:31: [ skipping 7 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ] /usr/include/boost/archive/detail/iserializer.hpp:626:18: required from 'void boost::archive::load(Archive&, T&) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException*]' /usr/include/boost/archive/detail/common_iarchive.hpp:67:22: required from 'void boost::archive::detail::common_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' /usr/include/boost/archive/basic_text_iarchive.hpp:70:9: required from 'void boost::archive::basic_text_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' /usr/include/boost/archive/text_iarchive.hpp:82:52: required from 'void boost::archive::text_iarchive_impl::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' /usr/include/boost/archive/detail/interface_iarchive.hpp:68:9: required from 'Archive& boost::archive::detail::interface_iarchive::operator>>(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' base/MolDSException.cpp:171:10: required from here base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare] mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MallocerFreer.o base/MallocerFreer.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MpiProcess.o mpi/MpiProcess.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AsyncCommunicator.o mpi/AsyncCommunicator.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Blas.o wrappers/Blas.cpp -g -Wall -fopenmp -O2 -fopenmp -c wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dsymv(MolDS_wrappers::molds_blas_int, const double* const*, const double*, double*) const': wrappers/Blas.cpp:203:9: warning: unused variable 'isColumnMajorMatrixA' [-Wunused-variable] bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major. ^~~~~~~~~~~~~~~~~~~~ wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dgemmm(bool, bool, bool, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, double, const double* const*, const double* const*, const double* const*, double, double**) const': wrappers/Blas.cpp:451:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ In file included from wrappers/Blas.cpp:32: wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': wrappers/Blas.cpp:440:67: required from here wrappers/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Lapack.o wrappers/Lapack.cpp -g -Wall -fopenmp -O2 -fopenmp -c wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dsyevd(double**, double*, MolDS_wrappers::molds_lapack_int, bool)': wrappers/Lapack.cpp:131:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const': wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ In file included from wrappers/Lapack.cpp:31: wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': wrappers/Lapack.cpp:119:74: required from here wrappers/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Utilities.o base/Utilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/Utilities.cpp: In static member function 'static std::__cxx11::string MolDS_base::Utilities::TrimString(std::__cxx11::string)': base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int n = 0; n < str.length(); n++ ){ ~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EularAngle.o base/EularAngle.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)': base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] catch(exception ex){ ^~ base/atoms/Atom.cpp: In member function 'double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const': base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector::size_type' {aka 'unsigned int'} and 'int' [-Wsign-compare] if(this->valence.size()<=valenceIndex){ ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()': base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Catom.cpp: In member function 'virtual void MolDS_base_atoms::Catom::SetAtomicParameters()': base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()': base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()': base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()': base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()': base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Initialize()': base/Molecule.cpp:167:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] catch(exception ex){ ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOM()': base/Molecule.cpp:312:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOC()': base/Molecule.cpp:338:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceAtoms()': base/Molecule.cpp:356:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:358:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int b=a; batomVect->size(); b++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceEpcs()': base/Molecule.cpp:375:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int a=0; aepcVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:377:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int b=a; bepcVect->size(); b++){ ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceAtomsEpcs()': base/Molecule.cpp:394:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:396:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int b=0; bepcVect->size(); b++){ ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalNumberAOs()': base/Molecule.cpp:424:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalNumberValenceElectrons()': base/Molecule.cpp:432:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalCoreMass()': base/Molecule.cpp:439:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputConfiguration() const': base/Molecule.cpp:449:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputMomenta() const': base/Molecule.cpp:471:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputEpcs() const': base/Molecule.cpp:492:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int a=0; aepcVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcPrincipalAxes()': base/Molecule.cpp:606:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)': base/Molecule.cpp:620:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Rotate(MolDS_base::EularAngle, const double*, MolDS_base::RotatedObjectType)': base/Molecule.cpp:735:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Translate()': base/Molecule.cpp:807:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastConfigurationToAllProcesses(int) const': base/Molecule.cpp:886:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastMomentaToAllProcesses(int) const': base/Molecule.cpp:912:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastPhaseSpacePointToAllProcesses(int) const': base/Molecule.cpp:942:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~ In file included from base/Molecule.cpp:33: base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': base/Molecule.cpp:110:90: required from here base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ In file included from base/Molecule.cpp:35: base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]': base/Molecule.cpp:878:80: required from here base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i >&, std::__cxx11::string) const': base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i >::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; isize(); i++){ ~^~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputMOPlotConditions() const': base/InputParser.cpp:1825:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; isize(); i++){ ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputHolePlotConditions() const': base/InputParser.cpp:1849:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; isize(); i++){ ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputParticlePlotConditions() const': base/InputParser.cpp:1873:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; isize(); i++){ ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector >) const': base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i)': base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i) const': base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int n=0; n(iz); ^ base/loggers/DensityLogger.cpp:136:26: warning: unused variable 'y' [-Wunused-variable] double y = origin[YAxis] + dy*static_cast(iy); ^ base/loggers/DensityLogger.cpp:134:23: warning: unused variable 'x' [-Wunused-variable] double x = origin[XAxis] + dx*static_cast(ix); ^ base/loggers/DensityLogger.cpp:156:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/loggers/DensityLogger.cpp:166:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ In file included from base/loggers/DensityLogger.cpp:36: base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:168:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': base/loggers/DensityLogger.cpp:233:75: required from here base/loggers/../MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ base/loggers/../MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': base/loggers/../MallocerFreer.h:156:10: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]' base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:122:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': base/loggers/../MallocerFreer.h:111:10: required from 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]' base/loggers/../MallocerFreer.h:156:10: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]' base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -fopenmp -O2 -fopenmp -c cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:333:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int j=0; jenableAtomTypes.size(); j++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const': cndo/Cndo2.cpp:467:11: warning: unused variable 'dampingFactor' [-Wunused-variable] double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); ^~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': cndo/Cndo2.cpp:496:11: warning: unused variable 'dampingFactor' [-Wunused-variable] double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); ^~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::DoSCF(bool)': cndo/Cndo2.cpp:643:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDIIS(double**, const double* const*, double***, double***, double**, double**, double*, double&, bool&, int, const MolDS_base::Molecule&, int) const': cndo/Cndo2.cpp:929:32: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] }catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDamp(double, bool&, double**, const double* const*, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:976:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::OutputNormalModes(const double* const*, const double*, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:1153:23: warning: unused variable 'sqrtCoreMass' [-Wunused-variable] const double sqrtCoreMass = sqrt(molecule.GetAtom(a)->GetCoreMass()); ^~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcElecSCFEnergy(double*, const MolDS_base::Molecule&, const double*, const double* const*, const double* const*, double, double, double) const': cndo/Cndo2.cpp:1285:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'bool MolDS_cndo::Cndo2::SatisfyConvergenceCriterion(const double* const*, const double* const*, int, double*, int, double, bool, bool) const': cndo/Cndo2.cpp:1393:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcFockMatrix(double**, const MolDS_base::Molecule&, const double* const*, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const': cndo/Cndo2.cpp:1494:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcGammaAB(double**, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:1717:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcCartesianMatrixByGTOExpansion(double***, const MolDS_base::Molecule&, MolDS_base::STOnGType) const': cndo/Cndo2.cpp:1876:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:3841:15: warning: unused variable 'isSymmetricOverlapAOs' [-Wunused-variable] bool isSymmetricOverlapAOs = false; ^~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp:3858:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const': cndo/Cndo2.cpp:3905:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] const ElectronicStructure* rhsElectronicStructure = this; ^~~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOs(double**, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:3995:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOsByGTOExpansion(double**, const MolDS_base::Molecule&, MolDS_base::STOnGType) const': cndo/Cndo2.cpp:4389:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ In file included from cndo/Cndo2.cpp:36: cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': cndo/Cndo2.cpp:289:84: required from here cndo/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': cndo/Cndo2.cpp:303:84: required from here cndo/../base/MallocerFreer.h:122:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ In file included from cndo/Cndo2.cpp:40: cndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]': cndo/Cndo2.cpp:1446:113: required from here cndo/../mpi/AsyncCommunicator.h:62:10: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~~~~ cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); ^~~~~~~ In file included from cndo/Cndo2.cpp:39: cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]': cndo/Cndo2.cpp:1522:74: required from here cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; iGetGaussianOverlapAOs(atomTypeA, ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ valenceOrbitalA, ~~~~~~~~~~~~~~~~ gaussianExponentA, ~~~~~~~~~~~~~~~~~~ atomTypeB, ~~~~~~~~~~ dOrbital, ~~~~~~~~~ gaussianExponentB, ~~~~~~~~~~~~~~~~~~ dxyz[XAxis], ~~~~~~~~~~~~ dxyz[YAxis], ~~~~~~~~~~~~ dxyz[ZAxis], ~~~~~~~~~~~~ rAB, ~~~~ overlapSASB); ~~~~~~~~~~~~ cndo/Cndo2.cpp:2528:55: warning: 'dOrbital' may be used uninitialized in this function [-Wmaybe-uninitialized] double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ dOrbital, ~~~~~~~~~ gaussianExponentA, ~~~~~~~~~~~~~~~~~~ atomTypeB, ~~~~~~~~~~ valenceOrbitalB, ~~~~~~~~~~~~~~~~ gaussianExponentB, ~~~~~~~~~~~~~~~~~~ dxyz[XAxis], ~~~~~~~~~~~~ dxyz[YAxis], ~~~~~~~~~~~~ dxyz[ZAxis], ~~~~~~~~~~~~ rAB, ~~~~ overlapSASB); ~~~~~~~~~~~~ cndo/Cndo2.cpp:2470:52: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2470:33: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2435:52: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2435:33: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2399:32: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] *dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); ~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2348:50: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] *gaussianExponentB*dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); ~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2169:55: warning: 'pOrbital' may be used uninitialized in this function [-Wmaybe-uninitialized] double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ valenceOrbitalA, ~~~~~~~~~~~~~~~~ gaussianExponentA, ~~~~~~~~~~~~~~~~~~ atomTypeB, ~~~~~~~~~~ pOrbital, ~~~~~~~~~ gaussianExponentB, ~~~~~~~~~~~~~~~~~~ dxyz[XAxis], ~~~~~~~~~~~~ dxyz[YAxis], ~~~~~~~~~~~~ dxyz[ZAxis], ~~~~~~~~~~~~ rAB, ~~~~ overlapSASB); ~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -fopenmp -O2 -fopenmp -c indo/Indo.cpp: In member function 'virtual double MolDS_indo::Indo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': indo/Indo.cpp:197:10: warning: unused variable 'atomA' [-Wunused-variable] Atom* atomA; ^~~~~ indo/Indo.cpp:198:10: warning: unused variable 'atomB' [-Wunused-variable] Atom* atomB;; ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o zindo/ZindoS.cpp -g -Wall -fopenmp -O2 -fopenmp -c zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const': zindo/ZindoS.cpp:265:20: warning: unused variable 'rAB' [-Wunused-variable] double rAB = molecule.GetDistanceAtoms(atomA, atomB); ^~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcNishimotoMatagaMatrix(double****, const MolDS_base::Molecule&) const': zindo/ZindoS.cpp:764:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double**, const double* const*) const': zindo/ZindoS.cpp:878:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const': zindo/ZindoS.cpp:939:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] const ElectronicStructure* rhsElectronicStructure = this; ^~~~~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISProperties()': zindo/ZindoS.cpp:1248:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable] int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; ^~~~~~~~~ zindo/ZindoS.cpp:1096:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable] int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1097:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcElectronicTransitionDipoleMoment(double*, int, int, const double* const*, const double* const*, const double* const* const*, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*) const': zindo/ZindoS.cpp:1452:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:1490:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcOrbitalElectronPopulationCIS(double****, const double* const*, const MolDS_base::Molecule&, const double* const*, const double* const*) const': zindo/ZindoS.cpp:1652:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicElectronPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const': zindo/ZindoS.cpp:1717:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicUnpairedPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const': zindo/ZindoS.cpp:1763:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::OutputCISResults() const': zindo/ZindoS.cpp:1793:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable] int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISMulliken() const': zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISUnpairedPop() const': zindo/ZindoS.cpp:1987:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcInteractionMatrix(double**, const double* const*, int) const': zindo/ZindoS.cpp:2120:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::DoCISDavidson()': zindo/ZindoS.cpp:2268:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:2304:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:2133:8: warning: unused variable 'numberOcc' [-Wunused-variable] int numberOcc = Parameters::GetInstance()->GetActiveOccCIS(); ^~~~~~~~~ zindo/ZindoS.cpp:2134:8: warning: unused variable 'numberVir' [-Wunused-variable] int numberVir = Parameters::GetInstance()->GetActiveVirCIS(); ^~~~~~~~~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISMatrix(double**) const': zindo/ZindoS.cpp:2402:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector&)': zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int n=0; n&)': zindo/ZindoS.cpp:2814:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int n=0; n&, const std::vector&, int, int) const': zindo/ZindoS.cpp:2893:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i&, const std::vector&) const': zindo/ZindoS.cpp:3050:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; imolecule->GetDistanceAtoms(atomA, atomB); ^~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcXiMatrices(double**, double**, int, const double* const*) const': zindo/ZindoS.cpp:3246:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:3268:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAuxiliaryVector(double*, const double*, const double* const*, const std::vector&, const std::vector&) const': zindo/ZindoS.cpp:3296:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i&) const': zindo/ZindoS.cpp:3342:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcKRDagerGammaRInvMatrix(double**, const std::vector&, const std::vector&) const': zindo/ZindoS.cpp:3403:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcForce(const std::vector&)': zindo/ZindoS.cpp:3753:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int n=0; n::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int n=0; nmolecule->GetDistanceAtoms(atomA, atomB); ^~~ zindo/ZindoS.cpp:3819:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ In file included from zindo/ZindoS.cpp:36: zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': zindo/ZindoS.cpp:97:65: required from here zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': zindo/ZindoS.cpp:143:67: required from here zindo/../base/MallocerFreer.h:168:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': zindo/ZindoS.cpp:837:85: required from here zindo/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': zindo/ZindoS.cpp:1104:119: required from here zindo/../base/MallocerFreer.h:122:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]': zindo/ZindoS.cpp:1267:131: required from here zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; iGetRank(); ^~~~~~~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]': zindo/ZindoS.cpp:3843:116: required from here zindo/../mpi/MpiProcess.h:110:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~~~~ zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]': zindo/../mpi/MpiProcess.h:105:10: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]' zindo/ZindoS.cpp:3843:116: required from here zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int k=0; k&, const std::vector&) const': mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector&, const std::vector&) const': mndo/Mndo.cpp:2114:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector&, const std::vector&, int, MolDS_base::CartesianType) const': mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] if(i&, const std::vector&) const': mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] if(i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int j=0; j::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int j=0; j&)': mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int n=0; n::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int n=0; nGetHeadRank(); ^~~~~~~~~~~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const': mndo/Mndo.cpp:3742:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); ^~~~~~~~~~~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const': mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const': mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': mndo/Mndo.cpp:99:54: required from here mndo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ mndo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*******, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': mndo/Mndo.cpp:121:61: required from here mndo/../base/MallocerFreer.h:263:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': mndo/Mndo.cpp:134:56: required from here mndo/../base/MallocerFreer.h:168:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': mndo/Mndo.cpp:144:93: required from here mndo/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ In file included from mndo/Mndo.cpp:37: mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]': mndo/Mndo.cpp:988:104: required from here mndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i; MolDS_mpi::molds_mpi_int = int]': mndo/Mndo.cpp:2852:116: required from here mndo/../mpi/MpiProcess.h:110:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~~~~ In file included from mndo/Mndo.cpp:38: mndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]': mndo/Mndo.cpp:3577:113: required from here mndo/../mpi/AsyncCommunicator.h:62:10: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~~~~ mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); ^~~~~~~ In file included from mndo/Mndo.cpp:37: mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]': mndo/../mpi/MpiProcess.h:105:10: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]' mndo/Mndo.cpp:2852:116: required from here mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; itheory); ^~~~~~ am1/Am1.cpp:148:11: warning: unused variable 'alphaB' [-Wunused-variable] double alphaB = atomB.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion1stDerivative(int, int, MolDS_base::CartesianType) const': am1/Am1.cpp:179:11: warning: unused variable 'alphaA' [-Wunused-variable] double alphaA = atomA.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp:180:11: warning: unused variable 'alphaB' [-Wunused-variable] double alphaB = atomB.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': am1/Am1.cpp:220:11: warning: unused variable 'alphaA' [-Wunused-variable] double alphaA = atomA.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable] double alphaB = atomB.GetNddoAlpha(this->theory); ^~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -fopenmp -O2 -fopenmp -c pm3/Pm3Pddg.cpp: In member function 'virtual double MolDS_pm3::Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': pm3/Pm3Pddg.cpp:213:11: warning: unused variable 'pddgExponent' [-Wunused-variable] double pddgExponent = -10.0; ^~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -fopenmp -O2 -fopenmp -c md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()': md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable] double time = 0.0; ^~~~ md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)': md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ienableTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -fopenmp -O2 -fopenmp -c rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::DoRPMD(const MolDS_base::Molecule&)': rpmd/RPMD.cpp:169:11: warning: unused variable 'kB' [-Wunused-variable] double kB = Parameters::GetInstance()->GetBoltzmann(); ^~ rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable] int numAtom = refferenceMolecule.GetNumberAtoms(); ^~~~~~~ rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)': rpmd/RPMD.cpp:347:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ienableGroundStateTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -fopenmp -O2 -fopenmp -c nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)': nasco/NASCO.cpp:169:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable] double time = 0.0; ^~~~ nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)': nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ienableTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from nasco/NASCO.cpp:34: nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': nasco/NASCO.cpp:340:103: required from here nasco/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const': optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] for(int i=0; ienableTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/ConjugateGradient.cpp: In member function 'virtual void MolDS_optimization::ConjugateGradient::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/ConjugateGradient.cpp:122:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ In file included from optimization/ConjugateGradient.cpp:34: optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': optimization/ConjugateGradient.cpp:91:113: required from here optimization/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/BFGS.cpp: In member function 'virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/BFGS.cpp:215:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ optimization/BFGS.cpp:123:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] double* vectorOldCoordinates = NULL; ^~~~~~~~~~~~~~~~~~~~ optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::CalcRFOStep(double*, const double* const*, const double*, double, int) const': optimization/BFGS.cpp:302:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::UpdateHessian(double**, int, const double*, const double*, const double*) const': optimization/BFGS.cpp:344:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::ShiftHessianRedundantMode(double**, const MolDS_base::Molecule&) const': optimization/BFGS.cpp:476:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex) ^~ In file included from optimization/BFGS.cpp:37: optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': optimization/BFGS.cpp:130:80: required from here optimization/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/GEDIIS.cpp: In member function 'virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ optimization/GEDIIS.cpp:98:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] double* vectorOldCoordinates = NULL; ^~~~~~~~~~~~~~~~~~~~ optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)': optimization/GEDIIS.cpp:277:30: warning: comparison of integer expressions of different signedness: 'std::__cxx11::list::size_type' {aka 'unsigned int'} and 'const int' [-Wsign-compare] if(this->entryList.size() > this->maxEntryCount){ ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~ In file included from optimization/GEDIIS.cpp:49: optimization/GEDIIS.h: In constructor 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)': optimization/GEDIIS.h:61:19: warning: 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy' will be initialized after [-Wreorder] double energy; ^~~~~~ optimization/GEDIIS.h:60:19: warning: 'int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder] int numAtoms; ^~~~~~~~ optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder] GEDIIS::GEDIISHistory::Entry::Entry(double energy, ^~~~~~ optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::SolveGEDIISEquation(double*, double**, double**)': optimization/GEDIIS.cpp:367:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ In file included from optimization/GEDIIS.cpp:36: optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': optimization/GEDIIS.cpp:109:80: required from here optimization/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/MolDS.cpp: In member function 'void MolDS_base::MolDS::Run(int, char**)': base/MolDS.cpp:73:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:167:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:179:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:191:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:202:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:213:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:224:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:234:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:244:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -o molds -Wl,-rpath=/usr//lib/ -Wl,-rpath=/usr/lib/openblas-base obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o -L/usr//lib/ -L/usr/lib/openblas-base -lstdc++ -lm -lpthread -lgomp -L/usr/lib/lapack/ -llapacke -lmpi -lmpi_cxx -lboost_serialization -lboost_mpi -lboost_thread -lboost_system -lopenblas make[2]: Leaving directory '/build/molds-0.3.1/src' make[1]: Leaving directory '/build/molds-0.3.1' debian/rules override_dh_auto_test make[1]: Entering directory '/build/molds-0.3.1' (cd test; ruby Test_Of_MolDS.rb 2>&1 | grep -v Detect.OpenMP.Loop) ***************************************** *** *** *** *** *** Start Test for MolDS *** *** *** *** Powered by Ruby *** ***************************************** MD5 sum of the molds to be tested: 1ce08f9544d91368b0b1b5370bf1ffac ../src/molds --------------------------------------------------- ----------- Test of principal axes -------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_principal.in > temp.dat -------------------------------------------------------------------------- [[8676,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff FNC1_principal.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ----------- Test of rotate ---------------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_rot120.in > temp.dat -------------------------------------------------------------------------- [[8206,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff FNC1_rot120.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ----------- Test of translate ------------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_translate.in > temp.dat -------------------------------------------------------------------------- [[8216,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff FNC1_translate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------- ---------- Test of CNDO2/HF --------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_cndo2.in > temp.dat -------------------------------------------------------------------------- [[8226,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_cndo2.in > temp.dat -------------------------------------------------------------------------- [[8287,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_cndo2.in > temp.dat -------------------------------------------------------------------------- [[8316,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:50547] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:50547] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_cndo2.in > temp.dat -------------------------------------------------------------------------- [[8358,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_cndo2.in > temp.dat -------------------------------------------------------------------------- [[8387,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_cndo2.in > temp.dat -------------------------------------------------------------------------- [[8416,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:50671] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:50671] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_cndo2.in > temp.dat -------------------------------------------------------------------------- [[9002,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_cndo2.in > temp.dat -------------------------------------------------------------------------- [[9031,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_cndo2.in > temp.dat -------------------------------------------------------------------------- [[9060,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:50795] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:50795] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------- ---------- Test of INDO/HF ----------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_indo.in > temp.dat -------------------------------------------------------------------------- [[9134,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_indo.in > temp.dat -------------------------------------------------------------------------- [[9163,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_indo.in > temp.dat -------------------------------------------------------------------------- [[9192,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:50919] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:50919] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_indo.in > temp.dat -------------------------------------------------------------------------- [[8722,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_indo.in > temp.dat -------------------------------------------------------------------------- [[8783,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_indo.in > temp.dat -------------------------------------------------------------------------- [[8812,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:51043] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:51043] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---------- Test of ZINDO/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[8854,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[8882,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[8942,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:51169] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:51169] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11542,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11570,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11630,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:51297] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:51297] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11670,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11698,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11758,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:51425] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:51425] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> H2O <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11286,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11315,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2o_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11344,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:51551] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:51551] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> C4H4S(Thiophene) <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11418,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11443,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c4h4s_zindos_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11499,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:51684] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:51684] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------------ ---------- Test of ZINDO/CIS-singlet --------- ---------- With Davidson for the CIS --------- ------------------------------------------------ >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12077,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12105,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12133,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:51818] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:51818] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12204,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12232,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12260,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:51947] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:51947] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat [profitbricks-build16-i386:52003] [[11820,0],0] ORTE_ERROR_LOG: Data unpack would read past end of buffer in file util/show_help.c at line 507 command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11848,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[11876,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:52075] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:52075] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------------ ---------- Test of ZINDO/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_force.in > temp.dat -------------------------------------------------------------------------- [[11948,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_force.in > temp.dat -------------------------------------------------------------------------- [[12030,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_force.in > temp.dat -------------------------------------------------------------------------- [[10575,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:52288] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:52288] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---------- Test of ZINDO/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[10691,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 > Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[10275,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 > Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[10371,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:52620] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:52620] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 > Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 ------------------------------------------- ---------- Test of MNDO/HF ---------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo.in > temp.dat -------------------------------------------------------------------------- [[11059,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo.in > temp.dat -------------------------------------------------------------------------- [[11117,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo.in > temp.dat -------------------------------------------------------------------------- [[11143,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:52872] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:52872] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo.in > temp.dat -------------------------------------------------------------------------- [[11211,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo.in > temp.dat -------------------------------------------------------------------------- [[11237,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo.in > temp.dat -------------------------------------------------------------------------- [[10783,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:53008] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:53008] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---------- Test of MNDO/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[10819,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[10877,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[10903,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:53144] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:53144] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[10971,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[10997,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13615,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:53280] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:53280] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---------- Test of MNDO/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13651,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13709,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13734,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:53417] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:53417] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13802,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13316,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13374,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:53553] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:53553] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------------ ---------- Test of MNDO/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_force.in > temp.dat -------------------------------------------------------------------------- [[13410,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.074803e-10 8.367031e-09 > Error: 3.074589e-10 8.366451e-09 < Error: 1.227439e-09 3.340060e-08 > Error: 1.227400e-09 3.339953e-08 < Error: 2.730806e-09 7.430960e-08 > Error: 2.730809e-09 7.430970e-08 < Error: 4.810836e-09 1.309106e-07 > Error: 4.810822e-09 1.309102e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500365e-09 2.040969e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_force.in > temp.dat -------------------------------------------------------------------------- [[13495,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.074803e-10 8.367031e-09 > Error: 3.074661e-10 8.366644e-09 < Error: 1.227439e-09 3.340060e-08 > Error: 1.227408e-09 3.339973e-08 < Error: 2.730806e-09 7.430960e-08 > Error: 2.730809e-09 7.430970e-08 < Error: 4.810836e-09 1.309106e-07 > Error: 4.810826e-09 1.309103e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500372e-09 2.040971e-07 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_force.in > temp.dat -------------------------------------------------------------------------- [[14092,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:53763] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:53763] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.074803e-10 8.367031e-09 > Error: 3.074661e-10 8.366644e-09 < Error: 1.227439e-09 3.340060e-08 > Error: 1.227408e-09 3.339973e-08 < Error: 2.730806e-09 7.430960e-08 > Error: 2.730809e-09 7.430970e-08 < Error: 4.810836e-09 1.309106e-07 > Error: 4.810826e-09 1.309103e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500372e-09 2.040971e-07 --------------------------------------------------- ---------- Test of MNDO/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[14214,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.198940e-07 5.983667e-06 > Error: 2.198940e-07 5.983668e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[14315,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668210e-07 7.260626e-06 > Error: 2.668210e-07 7.260627e-06 < Error: 2.198940e-07 5.983667e-06 > Error: 2.198940e-07 5.983668e-06 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[13872,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:54079] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:54079] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668210e-07 7.260626e-06 > Error: 2.668210e-07 7.260627e-06 < Error: 2.198940e-07 5.983667e-06 > Error: 2.198940e-07 5.983668e-06 --------------------------------------------------- ---------- Test of MNDO/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[14058,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668212e-07 7.260631e-06 > Error: 2.668211e-07 7.260631e-06 < Error: 2.675371e-07 7.280113e-06 > Error: 2.675371e-07 7.280112e-06 < Error: 2.892472e-07 7.870879e-06 > Error: 2.892472e-07 7.870880e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[12623,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668212e-07 7.260631e-06 > Error: 2.668212e-07 7.260632e-06 < Error: 2.675371e-07 7.280113e-06 > Error: 2.675371e-07 7.280112e-06 < Error: 2.198960e-07 5.983723e-06 > Error: 2.198960e-07 5.983724e-06 < Error: 2.892472e-07 7.870879e-06 > Error: 2.892472e-07 7.870880e-06 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[12692,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:54427] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:54427] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668212e-07 7.260631e-06 > Error: 2.668212e-07 7.260632e-06 < Error: 2.675371e-07 7.280113e-06 > Error: 2.675371e-07 7.280112e-06 < Error: 2.198960e-07 5.983723e-06 > Error: 2.198960e-07 5.983724e-06 < Error: 2.892472e-07 7.870879e-06 > Error: 2.892472e-07 7.870880e-06 ------------------------------------------- ---------- Test of AM1/HF ------------ ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1.in > temp.dat -------------------------------------------------------------------------- [[12366,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1.in > temp.dat -------------------------------------------------------------------------- [[12392,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1.in > temp.dat -------------------------------------------------------------------------- [[12418,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:54669] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:54669] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1.in > temp.dat -------------------------------------------------------------------------- [[12486,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1.in > temp.dat -------------------------------------------------------------------------- [[12512,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1.in > temp.dat -------------------------------------------------------------------------- [[13082,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:54805] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:54805] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---------- Test of AM1/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13150,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13176,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13202,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:54941] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:54941] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13270,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13296,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12842,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:55077] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:55077] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 --------------------------------------------------- ---------- Test of AM1/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12910,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12936,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[12962,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:55213] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:55213] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[13030,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[15616,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[15674,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:55349] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:55349] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------------ ---------- Test of AM1/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_force.in > temp.dat -------------------------------------------------------------------------- [[15742,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.502461e-10 9.530756e-09 > Error: 3.533760e-10 9.615927e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407662e-09 3.830473e-08 < Error: 3.134435e-09 8.529300e-08 > Error: 3.134051e-09 8.528256e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521098e-09 1.502379e-07 < Error: 8.608080e-09 2.342396e-07 > Error: 8.609945e-09 2.342904e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_force.in > temp.dat -------------------------------------------------------------------------- [[15795,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.502461e-10 9.530756e-09 > Error: 3.533831e-10 9.616120e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407669e-09 3.830492e-08 < Error: 3.134435e-09 8.529300e-08 > Error: 3.134051e-09 8.528256e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521098e-09 1.502379e-07 < Error: 8.608080e-09 2.342396e-07 > Error: 8.609945e-09 2.342904e-07 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_force.in > temp.dat -------------------------------------------------------------------------- [[15368,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:55559] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:55559] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.502461e-10 9.530756e-09 > Error: 3.533831e-10 9.616120e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407669e-09 3.830492e-08 < Error: 3.134435e-09 8.529300e-08 > Error: 3.134051e-09 8.528256e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521098e-09 1.502379e-07 < Error: 8.608080e-09 2.342396e-07 > Error: 8.609945e-09 2.342904e-07 --------------------------------------------------- ---------- Test of AM1/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[15490,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 > Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Error: 2.983714e-07 8.119164e-06 > Error: 2.983698e-07 8.119120e-06 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 > Transition dipole moment: 0 -> 10 2.001949e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088449e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Error: 2.946238e-07 8.017187e-06 > Error: 2.946249e-07 8.017214e-06 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 > Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204093e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060499e-06 1.696044e-01 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 > Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 > Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Error: 2.292038e-07 6.237002e-06 > Error: 2.292049e-07 6.237034e-06 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 > Transition dipole moment: 0 -> 10 2.810613e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143866e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Error: 3.309167e-07 9.004774e-06 > Error: 3.309180e-07 9.004810e-06 < Error: 3.183561e-07 8.662979e-06 > Error: 3.183563e-07 8.662985e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[15591,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 > Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Error: 2.983714e-07 8.119164e-06 > Error: 2.983698e-07 8.119120e-06 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 > Transition dipole moment: 0 -> 10 2.001949e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088449e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Error: 2.946238e-07 8.017187e-06 > Error: 2.946249e-07 8.017214e-06 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 > Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204093e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060499e-06 1.696044e-01 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 > Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 > Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Error: 2.292038e-07 6.237002e-06 > Error: 2.292049e-07 6.237034e-06 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 > Transition dipole moment: 0 -> 10 2.810613e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143866e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Error: 3.309167e-07 9.004774e-06 > Error: 3.309180e-07 9.004810e-06 < Error: 3.183561e-07 8.662979e-06 > Error: 3.183563e-07 8.662985e-06 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[16204,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:55875] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:55875] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 > Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Error: 2.983714e-07 8.119164e-06 > Error: 2.983698e-07 8.119120e-06 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 > Transition dipole moment: 0 -> 10 2.001949e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088449e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Error: 2.946238e-07 8.017187e-06 > Error: 2.946249e-07 8.017214e-06 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 > Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204093e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060499e-06 1.696044e-01 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 > Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 > Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Error: 2.292038e-07 6.237002e-06 > Error: 2.292049e-07 6.237034e-06 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 > Transition dipole moment: 0 -> 10 2.810613e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143866e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Error: 3.309167e-07 9.004774e-06 > Error: 3.309180e-07 9.004810e-06 < Error: 3.183561e-07 8.662979e-06 > Error: 3.183563e-07 8.662985e-06 --------------------------------------------------- ---------- Test of AM1/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[16358,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.983706e-07 8.119141e-06 > Error: 2.983687e-07 8.119091e-06 < Error: 2.946161e-07 8.016975e-06 > Error: 2.946192e-07 8.017061e-06 < Error: 2.291961e-07 6.236794e-06 > Error: 2.291985e-07 6.236859e-06 < Error: 3.309081e-07 9.004540e-06 > Error: 3.309049e-07 9.004451e-06 < Error: 3.183379e-07 8.662485e-06 > Error: 3.183374e-07 8.662471e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[15947,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.983706e-07 8.119141e-06 > Error: 2.983687e-07 8.119091e-06 < Error: 2.946161e-07 8.016975e-06 > Error: 2.946192e-07 8.017061e-06 < Error: 2.291961e-07 6.236794e-06 > Error: 2.291985e-07 6.236859e-06 < Error: 3.309081e-07 9.004540e-06 > Error: 3.309049e-07 9.004451e-06 < Error: 3.183379e-07 8.662485e-06 > Error: 3.183374e-07 8.662471e-06 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[16016,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:56223] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:56223] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.983706e-07 8.119141e-06 > Error: 2.983687e-07 8.119091e-06 < Error: 2.946161e-07 8.016975e-06 > Error: 2.946192e-07 8.017061e-06 < Error: 2.291961e-07 6.236794e-06 > Error: 2.291985e-07 6.236859e-06 < Error: 3.309081e-07 9.004540e-06 > Error: 3.309049e-07 9.004451e-06 < Error: 3.183379e-07 8.662485e-06 > Error: 3.183374e-07 8.662471e-06 ------------------------------------------- ---------- Test of PM3/HF ------------ ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3.in > temp.dat -------------------------------------------------------------------------- [[14666,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3.in > temp.dat -------------------------------------------------------------------------- [[14691,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3.in > temp.dat -------------------------------------------------------------------------- [[14748,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:56467] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:56467] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3.in > temp.dat -------------------------------------------------------------------------- [[14814,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3.in > temp.dat -------------------------------------------------------------------------- [[14839,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3.in > temp.dat -------------------------------------------------------------------------- [[14352,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:56607] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:56607] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---------- Test of PM3/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[14418,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[14475,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[14500,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:56747] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:56747] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[14566,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[15135,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[15160,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:56887] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:56887] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---------- Test of PM3/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[15226,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[15251,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[15308,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:57027] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:57027] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 > Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01 >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[14862,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[14887,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[14912,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:57167] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:57167] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------------ ---------- Test of PM3/HF-Force -------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_force.in > temp.dat -------------------------------------------------------------------------- [[14978,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.012719e-10 5.476931e-09 > Error: 2.011760e-10 5.474320e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029453e-10 2.184943e-08 < Error: 1.819158e-09 4.950221e-08 > Error: 1.819009e-09 4.949815e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230371e-09 8.790356e-08 < Error: 5.011284e-09 1.363651e-07 > Error: 5.011177e-09 1.363622e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_force.in > temp.dat -------------------------------------------------------------------------- [[15063,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.012719e-10 5.476931e-09 > Error: 2.011831e-10 5.474514e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029382e-10 2.184923e-08 < Error: 1.819158e-09 4.950221e-08 > Error: 1.819002e-09 4.949796e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230371e-09 8.790356e-08 < Error: 5.011284e-09 1.363651e-07 > Error: 5.011170e-09 1.363620e-07 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_force.in > temp.dat -------------------------------------------------------------------------- [[1324,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:57379] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:57379] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.012719e-10 5.476931e-09 > Error: 2.011831e-10 5.474514e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029382e-10 2.184923e-08 < Error: 1.819158e-09 4.950221e-08 > Error: 1.819002e-09 4.949796e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230371e-09 8.790356e-08 < Error: 5.011284e-09 1.363651e-07 > Error: 5.011170e-09 1.363620e-07 --------------------------------------------------- ---------- Test of PM3/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[1446,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.943717e-07 -5.289165e-06 > Error: -1.943718e-07 -5.289168e-06 < Error: -1.493673e-07 -4.064525e-06 > Error: -1.493674e-07 -4.064526e-06 < Error: -1.677722e-07 -4.565350e-06 > Error: -1.677723e-07 -4.565353e-06 < Error: -1.885110e-07 -5.129687e-06 > Error: -1.885111e-07 -5.129689e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[1038,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.943717e-07 -5.289165e-06 > Error: -1.943718e-07 -5.289168e-06 < Error: -1.493673e-07 -4.064525e-06 > Error: -1.493674e-07 -4.064526e-06 < Error: -1.677722e-07 -4.565350e-06 > Error: -1.677723e-07 -4.565353e-06 < Error: -1.885110e-07 -5.129687e-06 > Error: -1.885111e-07 -5.129689e-06 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[1110,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:57689] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:57689] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.943717e-07 -5.289165e-06 > Error: -1.943718e-07 -5.289168e-06 < Error: -1.493673e-07 -4.064525e-06 > Error: -1.493674e-07 -4.064526e-06 < Error: -1.677722e-07 -4.565350e-06 > Error: -1.677723e-07 -4.565353e-06 < Error: -1.885110e-07 -5.129687e-06 > Error: -1.885111e-07 -5.129689e-06 --------------------------------------------------- ---------- Test of PM3/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[1270,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.769128e-07 -4.814080e-06 > Error: -1.769129e-07 -4.814083e-06 < Error: -1.943798e-07 -5.289386e-06 > Error: -1.943798e-07 -5.289387e-06 < Error: -1.493853e-07 -4.065012e-06 > Error: -1.493853e-07 -4.065014e-06 < Error: -1.678035e-07 -4.566203e-06 > Error: -1.678036e-07 -4.566206e-06 < Error: -1.885590e-07 -5.130991e-06 > Error: -1.885590e-07 -5.130993e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[1885,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.769128e-07 -4.814080e-06 > Error: -1.769129e-07 -4.814083e-06 < Error: -1.943798e-07 -5.289386e-06 > Error: -1.943798e-07 -5.289387e-06 < Error: -1.493853e-07 -4.065012e-06 > Error: -1.493853e-07 -4.065014e-06 < Error: -1.678035e-07 -4.566203e-06 > Error: -1.678036e-07 -4.566206e-06 < Error: -1.885590e-07 -5.130991e-06 > Error: -1.885590e-07 -5.130993e-06 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[1957,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:58026] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:58026] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.769128e-07 -4.814080e-06 > Error: -1.769129e-07 -4.814083e-06 < Error: -1.943798e-07 -5.289386e-06 > Error: -1.943798e-07 -5.289387e-06 < Error: -1.493853e-07 -4.065012e-06 > Error: -1.493853e-07 -4.065014e-06 < Error: -1.678035e-07 -4.566203e-06 > Error: -1.678036e-07 -4.566206e-06 < Error: -1.885590e-07 -5.130991e-06 > Error: -1.885590e-07 -5.130993e-06 ------------------------------------------- ---------- Test of PM3/PDDG/HF ------------ ------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg.in > temp.dat -------------------------------------------------------------------------- [[1605,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg.in > temp.dat -------------------------------------------------------------------------- [[1661,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg.in > temp.dat -------------------------------------------------------------------------- [[1686,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:58265] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:58265] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[1750,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[271,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[296,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:58407] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:58407] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[362,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[387,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat -------------------------------------------------------------------------- [[442,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:58549] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:58549] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------------ ---------- Test of PM3/PDDG/HF-Force --------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat -------------------------------------------------------------------------- [[508,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.803375e-10 4.907273e-09 > Error: 1.803588e-10 4.907853e-09 < Error: 7.215366e-10 1.963417e-08 > Error: 7.214691e-10 1.963233e-08 < Error: 1.636071e-09 4.452011e-08 > Error: 1.636124e-09 4.452156e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906335e-09 7.908603e-08 < Error: 4.507811e-09 1.226648e-07 > Error: 4.507818e-09 1.226650e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat -------------------------------------------------------------------------- [[49,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.803375e-10 4.907273e-09 > Error: 1.803588e-10 4.907853e-09 < Error: 7.215366e-10 1.963417e-08 > Error: 7.214620e-10 1.963214e-08 < Error: 1.636071e-09 4.452011e-08 > Error: 1.636117e-09 4.452137e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906335e-09 7.908603e-08 < Error: 4.507811e-09 1.226648e-07 > Error: 4.507825e-09 1.226651e-07 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_force.in > temp.dat -------------------------------------------------------------------------- [[134,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:58761] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:58761] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.803375e-10 4.907273e-09 > Error: 1.803588e-10 4.907853e-09 < Error: 7.215366e-10 1.963417e-08 > Error: 7.214620e-10 1.963214e-08 < Error: 1.636071e-09 4.452011e-08 > Error: 1.636117e-09 4.452137e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906335e-09 7.908603e-08 < Error: 4.507811e-09 1.226648e-07 > Error: 4.507825e-09 1.226651e-07 --------------------------------------------------- --------- Test of PM3/PDDG/CIS-singlet-force ---- --------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[768,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536693e-07 -4.181589e-06 < Error: -1.324453e-07 -3.604048e-06 > Error: -1.324453e-07 -3.604049e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[872,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536693e-07 -4.181589e-06 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[944,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:59071] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:59071] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536693e-07 -4.181589e-06 --------------------------------------------------- --------- Test of PM3/PDDG/CIS-singlet-force ---- --------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[592,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.381869e-07 -3.760287e-06 > Error: -1.381870e-07 -3.760289e-06 < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181593e-06 < Error: -1.324459e-07 -3.604065e-06 > Error: -1.324458e-07 -3.604064e-06 < Error: -1.510680e-07 -4.110801e-06 > Error: -1.510679e-07 -4.110799e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[696,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.381869e-07 -3.760287e-06 > Error: -1.381870e-07 -3.760289e-06 < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181593e-06 < Error: -1.324459e-07 -3.604065e-06 > Error: -1.324458e-07 -3.604064e-06 < Error: -1.510680e-07 -4.110801e-06 > Error: -1.510679e-07 -4.110799e-06 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat -------------------------------------------------------------------------- [[3328,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:59407] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:59407] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.381869e-07 -3.760287e-06 > Error: -1.381870e-07 -3.760289e-06 < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181593e-06 < Error: -1.324459e-07 -3.604065e-06 > Error: -1.324458e-07 -3.604064e-06 < Error: -1.510680e-07 -4.110801e-06 > Error: -1.510679e-07 -4.110799e-06 ------------------------------------------------ ------ Test of PM3/PDDG/Steepest Descent ------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat -------------------------------------------------------------------------- [[3519,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat -------------------------------------------------------------------------- [[3038,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat -------------------------------------------------------------------------- [[4606,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:62705] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:62705] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 < Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 > Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02 ------------------------------------------------ ---- Test of PM3/PDDG/Conjugate gradient ------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat -------------------------------------------------------------------------- [[59240,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat -------------------------------------------------------------------------- [[57598,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_conjugate.in > temp.dat -------------------------------------------------------------------------- [[60528,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:02431] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:02431] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 ------------------------------------------------ ------ Test of PM3/PDDG/BFGS ------------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat -------------------------------------------------------------------------- [[62840,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 < actual energy change = -6.340346e-07 > actual energy change = -6.340347e-07 < Energy difference: -6.340346e-07 [a.u.] > Energy difference: -6.340347e-07 [a.u.] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat -------------------------------------------------------------------------- [[62634,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_bfgs.in > temp.dat -------------------------------------------------------------------------- [[63451,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:04820] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:04820] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 < actual energy change = -6.340346e-07 > actual energy change = -6.340347e-07 < Energy difference: -6.340346e-07 [a.u.] > Energy difference: -6.340347e-07 [a.u.] ------------------------------------------------ ------ Test of PM3/PDDG/GEDIIS ---------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat -------------------------------------------------------------------------- [[61487,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 < actual/expected energy change = 1.400875 > actual/expected energy change = 1.400874 < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.009408[MB]. MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat -------------------------------------------------------------------------- [[62272,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 < actual/expected energy change = 1.400875 > actual/expected energy change = 1.400874 < actual energy change = -9.018689e-07 > actual energy change = -9.018690e-07 < Energy difference: -9.018689e-07 [a.u.] > Energy difference: -9.018690e-07 [a.u.] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.009408[MB]. --------------------------------------------------- --------- Test of PM3/HF-MC --------------------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_MC.in > temp.dat -------------------------------------------------------------------------- [[62064,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_MC.in > temp.dat -------------------------------------------------------------------------- [[62185,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_MC.in > temp.dat -------------------------------------------------------------------------- [[64834,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:06221] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:06221] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- --------- Test of PM3/CIS-singlet-MC ---------- --------- Without Davidson for the CIS ---------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat -------------------------------------------------------------------------- [[64516,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat -------------------------------------------------------------------------- [[64637,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_MC.in > temp.dat -------------------------------------------------------------------------- [[64726,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:06617] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:06617] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------------ ---------- Test of PM3/PDDG/RPMD ------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat -------------------------------------------------------------------------- [[65432,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 5.540741e-10 1.507724e-08 > Error 5.541381e-10 1.507898e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215216e-09 6.027959e-08 < Error 4.979285e-09 1.354943e-07 > Error 4.979313e-09 1.354951e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840097e-09 2.405532e-07 < Error 1.378834e-08 3.752030e-07 > Error 1.378859e-08 3.752097e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat -------------------------------------------------------------------------- [[63525,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 5.540741e-10 1.507724e-08 > Error 5.541523e-10 1.507937e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215238e-09 6.028017e-08 < Error 4.979285e-09 1.354943e-07 > Error 4.979313e-09 1.354951e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840111e-09 2.405536e-07 < Error 1.378834e-08 3.752030e-07 > Error 1.378860e-08 3.752099e-07 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_rpmd.in > temp.dat -------------------------------------------------------------------------- [[64178,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:08125] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:08125] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 5.540741e-10 1.507724e-08 > Error 5.541523e-10 1.507937e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215238e-09 6.028017e-08 < Error 4.979285e-09 1.354943e-07 > Error 4.979313e-09 1.354951e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840111e-09 2.405536e-07 < Error 1.378834e-08 3.752030e-07 > Error 1.378860e-08 3.752099e-07 --------------------------------------------------- --------- Test of PM3/PDDG/CIS/RPMD --------- --------- With Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat -------------------------------------------------------------------------- [[49627,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 1.336531e-11 3.636915e-10 > Error 1.359268e-11 3.698787e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.141931e-11 1.671318e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655920e-10 4.506023e-09 < Error 3.619363e-10 9.848866e-09 > Error 3.618865e-10 9.847512e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995435e-10 1.903570e-08 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat -------------------------------------------------------------------------- [[49810,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 1.336531e-11 3.636915e-10 > Error 1.359268e-11 3.698787e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655920e-10 4.506023e-09 < Error 3.619363e-10 9.848866e-09 > Error 3.618794e-10 9.847319e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995435e-10 1.903570e-08 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat -------------------------------------------------------------------------- [[53116,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:10867] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:10867] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 1.336531e-11 3.636915e-10 > Error 1.359268e-11 3.698787e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655920e-10 4.506023e-09 < Error 3.619363e-10 9.848866e-09 > Error 3.618794e-10 9.847319e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995435e-10 1.903570e-08 ------------------------------------------- ------------ Test of PM3-D/HF ------------- ------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3d.in > temp.dat -------------------------------------------------------------------------- [[51960,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3d.in > temp.dat -------------------------------------------------------------------------- [[54545,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3d.in > temp.dat -------------------------------------------------------------------------- [[54602,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:12357] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:12357] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ------ Test of vdw correction in PM3/HF --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat -------------------------------------------------------------------------- [[54668,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat -------------------------------------------------------------------------- [[54693,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw.in > temp.dat -------------------------------------------------------------------------- [[54750,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:12497] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:12497] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ---- Test of vdw correction in PM3/HF-Force ----- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat -------------------------------------------------------------------------- [[54272,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.999307e-10 5.440436e-09 > Error: 1.999414e-10 5.440726e-09 < Error: 7.976322e-10 2.170485e-08 > Error: 7.976393e-10 2.170504e-08 < Error: 1.806463e-09 4.915674e-08 > Error: 1.806473e-09 4.915703e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976542e-09 1.354197e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat -------------------------------------------------------------------------- [[54357,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.999307e-10 5.440436e-09 > Error: 1.999414e-10 5.440726e-09 < Error: 1.806463e-09 4.915674e-08 > Error: 1.806477e-09 4.915713e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976542e-09 1.354197e-07 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_force.in > temp.dat -------------------------------------------------------------------------- [[54442,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:12709] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:12709] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.999307e-10 5.440436e-09 > Error: 1.999414e-10 5.440726e-09 < Error: 1.806463e-09 4.915674e-08 > Error: 1.806477e-09 4.915713e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976542e-09 1.354197e-07 --------------------------------------------------- ------ Test of vdw correction in PM3/HF-MC ------ --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat -------------------------------------------------------------------------- [[55076,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat -------------------------------------------------------------------------- [[55197,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_MC.in > temp.dat -------------------------------------------------------------------------- [[55286,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:13049] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:13049] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------- ---- Test of PM3/PDDG/HF/FREQUENCIES --- ------------------------------------------- >>> C2H6 H2O cluster <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat -------------------------------------------------------------------------- [[54968,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat -------------------------------------------------------------------------- [[54993,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat -------------------------------------------------------------------------- [[53514,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:13317] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:13317] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------- ----- Test of PM3-D/HF/FREQUENCIES ---- ------------------------------------------- >>> C2H6 NH3 cluster <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat -------------------------------------------------------------------------- [[53580,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat -------------------------------------------------------------------------- [[53604,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-nh3-cluster_pm3d_freq.in > temp.dat -------------------------------------------------------------------------- [[53660,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- [profitbricks-build16-i386:13459] 1 more process has sent help message help-mpi-btl-base.txt / btl:no-nics [profitbricks-build16-i386:13459] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ----------- Test of limitation of Heap ---------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat -------------------------------------------------------------------------- [[53722,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] < ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] < ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] < ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] < ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] < ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] < ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] > ../src/molds(+0x32985) [0x565b9985] > ../src/molds(+0x32b65) [0x565b9b65] > ../src/molds(+0x3b806) [0x565c2806] > ../src/molds(+0x804ee) [0x566074ee] > ../src/molds(+0xd13c2) [0x566583c2] > ../src/molds(+0xd1744) [0x56658744] > ../src/molds(+0xd0ddb) [0x56657ddb] > ../src/molds(+0xd6ca6) [0x5665dca6] > ../src/molds(+0xec4c5) [0x566734c5] > ../src/molds(+0xecacb) [0x56673acb] > ../src/molds(+0x2df75) [0x565b4f75] > /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0xf1) [0xf632bb41] > ../src/molds(+0x2e071) [0x565b5071] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat -------------------------------------------------------------------------- [[53754,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: profitbricks-build16-i386 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] < ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] < ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] < ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] < ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] < ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] < ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] > ../src/molds(+0x32985) [0x565ca985] > ../src/molds(+0x32b65) [0x565cab65] > ../src/molds(+0x3b806) [0x565d3806] > ../src/molds(+0x804ee) [0x566184ee] > ../src/molds(+0xd13c2) [0x566693c2] > ../src/molds(+0xd1744) [0x56669744] > ../src/molds(+0xd0ddb) [0x56668ddb] > ../src/molds(+0xd6ca6) [0x5666eca6] > ../src/molds(+0xec4c5) [0x566844c5] > ../src/molds(+0xecacb) [0x56684acb] > ../src/molds(+0x2df75) [0x565c5f75] > /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0xf1) [0xf636bb41] > ../src/molds(+0x2e071) [0x565c6071] make[1]: Leaving directory '/build/molds-0.3.1' fakeroot debian/rules binary dh binary dh: Compatibility levels before 9 are deprecated (level 7 in use) dh_testroot dh_prep dh_install dh_install: Compatibility levels before 9 are deprecated (level 7 in use) dh_installdocs dh_installdocs: Compatibility levels before 9 are deprecated (level 7 in use) dh_installchangelogs dh_installchangelogs: Compatibility levels before 9 are deprecated (level 7 in use) dh_installexamples dh_installexamples: Compatibility levels before 9 are deprecated (level 7 in use) dh_lintian dh_lintian: Compatibility levels before 9 are deprecated (level 7 in use) dh_perl dh_link dh_link: Compatibility levels before 9 are deprecated (level 7 in use) dh_strip_nondeterminism dh_compress dh_compress: Compatibility levels before 9 are deprecated (level 7 in use) dh_fixperms dh_missing dh_missing: Compatibility levels before 9 are deprecated (level 7 in use) dh_strip dh_strip: Compatibility levels before 9 are deprecated (level 7 in use) dh_makeshlibs dh_shlibdeps dh_shlibdeps: Compatibility levels before 9 are deprecated (level 7 in use) dh_installdeb dh_installdeb: Compatibility levels before 9 are deprecated (level 7 in use) dh_gencontrol dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dh_md5sums dh_builddeb dpkg-deb: building package 'molds' in '../molds_0.3.1-1_i386.deb'. dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-1_i386.deb'. dpkg-genbuildinfo --build=binary dpkg-genchanges --build=binary >../molds_0.3.1-1_i386.changes dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-buildpackage: info: binary-only upload (no source included) I: copying local configuration I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env I: removing directory /srv/workspace/pbuilder/45769 and its subdirectories I: Current time: Sat Jul 10 05:51:51 -12 2021 I: pbuilder-time-stamp: 1625939511 Sun Jun 7 11:28:52 UTC 2020 I: 1st build successful. Starting 2nd build on remote node profitbricks-build2-i386.debian.net. Sun Jun 7 11:28:52 UTC 2020 I: Preparing to do remote build '2' on profitbricks-build2-i386.debian.net. Sun Jun 7 13:31:40 UTC 2020 I: Deleting $TMPDIR on profitbricks-build2-i386.debian.net. Sun Jun 7 13:31:40 UTC 2020 I: molds_0.3.1-1_i386.changes: Format: 1.8 Date: Sun, 26 Oct 2014 20:09:18 +0100 Source: molds Binary: molds molds-dbgsym Architecture: i386 Version: 0.3.1-1 Distribution: unstable Urgency: medium Maintainer: Debichem Team Changed-By: Michael Banck Description: molds - Semi-empirical electronic structure and molecular dynamics Changes: molds (0.3.1-1) unstable; urgency=medium . * New upstream release. * Acknowledge NMU. * debian/patches/makefile_flags.patch: Updated. * debian/patches/testsuite_output.patch: Updated, one hunk applied upstream. * debian/patches/testsuite_output.patch: Fixed patch to not filter out everything. * debian/control (Standards-Version): Bumped to 3.9.6. Checksums-Sha1: f75169a8fba6d37b4a92929dace9e7bf39694c04 9216148 molds-dbgsym_0.3.1-1_i386.deb 146f110979d567fb1bcbd3b406f2bbeffae07a76 7395 molds_0.3.1-1_i386.buildinfo 61c37536637a197bd048d2cb7877646c034ed832 394960 molds_0.3.1-1_i386.deb Checksums-Sha256: b8e17c7a99bef32301889646e8528f22155d02f404c679a46b67631c9133ccfe 9216148 molds-dbgsym_0.3.1-1_i386.deb 65cefd49df73ceb2c91df595e6257e4637951b75f0a80b72ad5aba84a7cac1c9 7395 molds_0.3.1-1_i386.buildinfo 4109b471141e06d29a355df941ba36e67a7f033d40869dbf0b3cb63b7078ffc2 394960 molds_0.3.1-1_i386.deb Files: 5efd13aa78c9af5fbaaf4160c1723399 9216148 debug optional molds-dbgsym_0.3.1-1_i386.deb ab440804555aa4ea9818afc905ae7b50 7395 science optional molds_0.3.1-1_i386.buildinfo 96418a2873757ffc9846c5ef3b74bfb8 394960 science optional molds_0.3.1-1_i386.deb Sun Jun 7 13:31:41 UTC 2020 I: diffoscope 146 will be used to compare the two builds: # Profiling output for: /usr/bin/diffoscope --html /srv/reproducible-results/rbuild-debian/tmp.6dLFUqQuEZ/molds_0.3.1-1.diffoscope.html --text /srv/reproducible-results/rbuild-debian/tmp.6dLFUqQuEZ/molds_0.3.1-1.diffoscope.txt --json /srv/reproducible-results/rbuild-debian/tmp.6dLFUqQuEZ/molds_0.3.1-1.diffoscope.json --profile=- /srv/reproducible-results/rbuild-debian/tmp.6dLFUqQuEZ/b1/molds_0.3.1-1_i386.changes /srv/reproducible-results/rbuild-debian/tmp.6dLFUqQuEZ/b2/molds_0.3.1-1_i386.changes ## command (total time: 0.000s) 0.000s 1 call cmp (internal) ## has_same_content_as (total time: 0.000s) 0.000s 1 call abc.DotChangesFile ## main (total time: 1.976s) 1.976s 2 calls outputs 0.000s 1 call cleanup ## recognizes (total time: 0.711s) 0.711s 10 calls diffoscope.comparators.binary.FilesystemFile 0.000s 8 calls abc.DotChangesFile Sun Jun 7 13:31:47 UTC 2020 I: diffoscope 146 found no differences in the changes files, and a .buildinfo file also exists. Sun Jun 7 13:31:47 UTC 2020 I: molds from buster built successfully and reproducibly on i386. Sun Jun 7 13:31:48 UTC 2020 I: Submitting .buildinfo files to external archives: Sun Jun 7 13:31:48 UTC 2020 I: Submitting 12K b1/molds_0.3.1-1_i386.buildinfo.asc Sun Jun 7 13:31:49 UTC 2020 I: Submitting 12K b2/molds_0.3.1-1_i386.buildinfo.asc Sun Jun 7 13:31:51 UTC 2020 I: Done submitting .buildinfo files to http://buildinfo.debian.net/api/submit. Sun Jun 7 13:31:51 UTC 2020 I: Done submitting .buildinfo files. Sun Jun 7 13:31:51 UTC 2020 I: Removing signed molds_0.3.1-1_i386.buildinfo.asc files: removed './b1/molds_0.3.1-1_i386.buildinfo.asc' removed './b2/molds_0.3.1-1_i386.buildinfo.asc'