Diff of the two buildlogs: -- --- b1/build.log 2024-05-03 23:59:12.649721764 +0000 +++ b2/build.log 2024-05-04 00:10:06.293813325 +0000 @@ -1,2528 +1,8 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri May 3 11:52:42 -12 2024 -I: pbuilder-time-stamp: 1714780362 +I: Current time: Sat May 4 13:59:15 +14 2024 +I: pbuilder-time-stamp: 1714780755 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] -/usr/bin/tar: ./bin: time stamp 2025-06-04 02:05:42 is 34265578.893544509 s in the future -/usr/bin/tar: ./build: time stamp 2025-06-04 02:05:59 is 34265595.893256928 s in the future -/usr/bin/tar: ./dev/null: time stamp 2025-06-04 02:05:42 is 34265578.893126843 s in the future -/usr/bin/tar: ./dev/pts: time stamp 2025-06-04 02:05:42 is 34265578.89302959 s in the future -/usr/bin/tar: ./dev/full: time stamp 2025-06-04 02:05:42 is 34265578.892956305 s in the future -/usr/bin/tar: ./dev/tty: time stamp 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34265596.076589291 s in the future -/usr/bin/tar: ./etc: time stamp 2025-06-05 15:29:48 is 34400218.076571828 s in the future -/usr/bin/tar: ./dev: time stamp 2025-06-05 15:29:41 is 34400211.076554609 s in the future I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem @@ -2550,54 +30,86 @@ 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/43272/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/40395/tmp/hooks/D01_modify_environment starting +debug: Running on ionos12-i386. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 May 3 23:59 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/40395/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/40395/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - 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=22 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='i386' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="21" [3]="1" [4]="release" [5]="i686-pc-linux-gnu") + BASH_VERSION='5.2.21(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=i386 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=10 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='b1e6aebe31d546f7bd53867018d037b8' - 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='43272' - PS1='# ' - PS2='> ' + INVOCATION_ID=a77e1efeba7946eca0a8274ddff56c7b + LANG=C + LANGUAGE=de_CH:de + LC_ALL=C + LD_LIBRARY_PATH=/usr/lib/libeatmydata + LD_PRELOAD=libeatmydata.so + MACHTYPE=i686-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=40395 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/r-b-build.bhenZKhg/pbuilderrc_fTp0 --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.bhenZKhg/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://213.165.73.152:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.bhenZKhg/pbuilderrc_2B9o --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.bhenZKhg/b2 --logfile b2/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-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos16-i386 6.1.0-20-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.85-1 (2024-04-11) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-20-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.85-1 (2024-04-11) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Jun 4 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/43272/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 3 07:42 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/40395/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -2789,7 +301,7 @@ Get: 132 http://deb.debian.org/debian unstable/main i386 libruby3.1t64 i386 3.1.2-8.3 [5454 kB] Get: 133 http://deb.debian.org/debian unstable/main i386 libruby i386 1:3.1+nmu1 [4664 B] Get: 134 http://deb.debian.org/debian unstable/main i386 mpi-default-bin i386 1.15 [2408 B] -Fetched 79.3 MB in 2s (35.0 MB/s) +Fetched 79.3 MB in 2s (50.4 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package readline-common. (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 ... 19680 files and directories currently installed.) @@ -3369,7 +881,11 @@ fakeroot is already the newest version (1.34-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../molds_0.3.1-1_source.changes +I: user script /srv/workspace/pbuilder/40395/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/40395/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../molds_0.3.1-1_source.changes dpkg-buildpackage: info: source package molds dpkg-buildpackage: info: source version 0.3.1-1 dpkg-buildpackage: info: source distribution unstable @@ -4824,8 +2340,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_principal.in > temp.dat -[ionos16-i386:67966] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:67966] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00321] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00321] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4840,8 +2356,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_rot120.in > temp.dat -[ionos16-i386:67987] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:67987] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00350] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00350] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4856,8 +2372,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_translate.in > temp.dat -[ionos16-i386:68009] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68009] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00371] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00371] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4872,8 +2388,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_cndo2.in > temp.dat -[ionos16-i386:68030] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68030] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00392] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00392] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4882,8 +2398,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_cndo2.in > temp.dat -[ionos16-i386:68064] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68064] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00427] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00427] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4892,8 +2408,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_cndo2.in > temp.dat -[ionos16-i386:68097] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68097] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00460] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00460] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4904,8 +2420,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_cndo2.in > temp.dat -[ionos16-i386:68151] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68151] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00525] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00525] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4914,8 +2430,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_cndo2.in > temp.dat -[ionos16-i386:68193] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68193] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00568] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00568] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4924,8 +2440,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_cndo2.in > temp.dat -[ionos16-i386:68226] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68226] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00614] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00614] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4936,8 +2452,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_cndo2.in > temp.dat -[ionos16-i386:68279] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68279] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00677] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00677] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4946,8 +2462,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_cndo2.in > temp.dat -[ionos16-i386:68317] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68317] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00721] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00721] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4956,8 +2472,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_cndo2.in > temp.dat -[ionos16-i386:68356] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68356] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00814] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00814] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4972,8 +2488,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_indo.in > temp.dat -[ionos16-i386:68415] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68415] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00877] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00877] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4982,8 +2498,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_indo.in > temp.dat -[ionos16-i386:68464] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68464] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00914] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00914] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -4992,8 +2508,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_indo.in > temp.dat -[ionos16-i386:68501] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68501] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00974] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:00974] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5004,8 +2520,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_indo.in > temp.dat -[ionos16-i386:68561] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68561] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01099] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01099] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5014,8 +2530,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_indo.in > temp.dat -[ionos16-i386:68611] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68611] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01178] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01178] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5024,8 +2540,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_indo.in > temp.dat -[ionos16-i386:68698] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68698] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01251] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01251] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5041,8 +2557,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:68844] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68844] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01354] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01354] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5053,8 +2569,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:68955] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:68955] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01475] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01475] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5065,8 +2581,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69001] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69001] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01509] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01509] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5079,8 +2595,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69056] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69056] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01562] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01562] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5089,8 +2605,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69091] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69091] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01597] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01597] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5099,8 +2615,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69125] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69125] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01631] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01631] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5111,8 +2627,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69180] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69180] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01684] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01684] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5121,8 +2637,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69215] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69215] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01719] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01719] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5131,8 +2647,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69249] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69249] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01753] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01753] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5143,8 +2659,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69304] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69304] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01806] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01806] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5153,8 +2669,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69338] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69338] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01840] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01840] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5163,8 +2679,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2o_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69371] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69371] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01873] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01873] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5175,8 +2691,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69425] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69425] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01924] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01924] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5185,8 +2701,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69463] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69463] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01962] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:01962] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5195,8 +2711,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c4h4s_zindos_directCIS_singlet.in > temp.dat -[ionos16-i386:69504] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69504] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02000] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02000] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5212,8 +2728,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:69565] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69565] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02059] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02059] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5224,8 +2740,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:69600] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69600] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02094] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02094] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5236,8 +2752,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:69634] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69634] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02128] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02128] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5250,8 +2766,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:69689] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69689] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02184] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02184] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5260,8 +2776,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:69724] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69724] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02219] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02219] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5270,8 +2786,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:69758] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69758] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02253] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02253] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5282,8 +2798,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:69813] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69813] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02306] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02306] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5292,8 +2808,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:69848] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69848] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02341] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02341] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5302,8 +2818,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:69882] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69882] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02375] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02375] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5318,8 +2834,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_force.in > temp.dat -[ionos16-i386:69937] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:69937] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02428] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02428] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5328,8 +2844,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_force.in > temp.dat -[ionos16-i386:70014] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70014] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02505] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02505] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5338,8 +2854,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_force.in > temp.dat -[ionos16-i386:70090] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70090] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02590] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02590] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5355,8 +2871,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat -[ionos16-i386:70243] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70243] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02729] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02729] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5367,8 +2883,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat -[ionos16-i386:70338] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70338] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02824] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02824] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5379,8 +2895,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat -[ionos16-i386:70432] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70432] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02926] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:02926] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5397,8 +2913,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo.in > temp.dat -[ionos16-i386:70609] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70609] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03137] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03137] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5407,8 +2923,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo.in > temp.dat -[ionos16-i386:70654] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70654] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03181] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03181] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5417,8 +2933,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo.in > temp.dat -[ionos16-i386:70693] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70693] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03230] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03230] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5429,8 +2945,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo.in > temp.dat -[ionos16-i386:70752] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70752] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03292] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03292] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5439,8 +2955,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo.in > temp.dat -[ionos16-i386:70793] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70793] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03339] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03339] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5449,8 +2965,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo.in > temp.dat -[ionos16-i386:70829] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70829] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03380] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03380] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5466,8 +2982,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat -[ionos16-i386:70920] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70920] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03440] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03440] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5478,8 +2994,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat -[ionos16-i386:70989] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:70989] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03479] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03479] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5490,8 +3006,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_directCIS_singlet.in > temp.dat -[ionos16-i386:71044] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71044] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03518] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03518] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5504,8 +3020,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat -[ionos16-i386:71104] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71104] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03577] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03577] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5514,8 +3030,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat -[ionos16-i386:71147] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71147] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03618] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03618] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5524,8 +3040,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet.in > temp.dat -[ionos16-i386:71189] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71189] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03657] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03657] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5541,8 +3057,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:71259] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71259] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03715] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03715] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5553,8 +3069,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:71302] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71302] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03752] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03752] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5565,8 +3081,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:71344] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71344] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03788] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03788] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5579,8 +3095,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:71407] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71407] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03847] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03847] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5589,8 +3105,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:71444] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71444] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03885] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03885] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5599,8 +3115,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:71481] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71481] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03921] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03921] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5615,8 +3131,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_force.in > temp.dat -[ionos16-i386:71541] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71541] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03979] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:03979] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5627,7 +3143,7 @@ < 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 +> Error: 7.500372e-09 2.040971e-07 @@ -5635,8 +3151,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_force.in > temp.dat -[ionos16-i386:71616] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71616] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04054] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04054] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5647,7 +3163,7 @@ < 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 +> Error: 7.500372e-09 2.040971e-07 @@ -5655,8 +3171,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_force.in > temp.dat -[ionos16-i386:71691] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71691] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04127] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04127] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5667,7 +3183,7 @@ < 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 +> Error: 7.500372e-09 2.040971e-07 @@ -5682,8 +3198,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat -[ionos16-i386:71830] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71830] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04260] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04260] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5696,8 +3212,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat -[ionos16-i386:71938] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:71938] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04358] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04358] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5710,8 +3226,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet_force.in > temp.dat -[ionos16-i386:72043] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72043] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04545] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04545] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5731,11 +3247,9 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:72219] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72219] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04708] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04708] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 2.892472e-07 7.870879e-06 @@ -5747,11 +3261,9 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:72339] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72339] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04798] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04798] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 2.892472e-07 7.870879e-06 @@ -5763,11 +3275,9 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:72429] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72429] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04887] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:04887] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 2.892472e-07 7.870879e-06 @@ -5785,8 +3295,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1.in > temp.dat -[ionos16-i386:72594] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72594] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05120] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05120] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5795,8 +3305,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1.in > temp.dat -[ionos16-i386:72631] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72631] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05162] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05162] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5805,8 +3315,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1.in > temp.dat -[ionos16-i386:72667] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72667] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05202] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05202] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5817,8 +3327,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1.in > temp.dat -[ionos16-i386:72726] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72726] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05265] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05265] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5827,8 +3337,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1.in > temp.dat -[ionos16-i386:72763] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72763] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05307] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05307] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5837,8 +3347,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1.in > temp.dat -[ionos16-i386:72799] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72799] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05349] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05349] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5854,8 +3364,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat -[ionos16-i386:72859] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72859] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05413] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05413] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5866,8 +3376,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat -[ionos16-i386:72896] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72896] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05454] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05454] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5878,8 +3388,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_directCIS_singlet.in > temp.dat -[ionos16-i386:72935] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72935] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05510] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05510] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5893,8 +3403,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat -[ionos16-i386:72994] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:72994] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05567] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05567] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5905,8 +3415,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat -[ionos16-i386:73031] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73031] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05613] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05613] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5917,8 +3427,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet.in > temp.dat -[ionos16-i386:73067] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73067] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05649] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05649] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5936,8 +3446,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:73126] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73126] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05713] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05713] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5948,8 +3458,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:73163] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73163] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05750] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05750] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5960,8 +3470,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:73199] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73199] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05786] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05786] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -5974,8 +3484,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:73258] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73258] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05843] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05843] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5984,8 +3494,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:73295] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73295] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05880] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05880] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -5994,8 +3504,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:73331] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73331] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05916] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05916] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6010,11 +3520,11 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_force.in > temp.dat -[ionos16-i386:73391] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73391] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05973] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:05973] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 3.533689e-10 9.615734e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407654e-09 3.830453e-08 < Error: 3.134435e-09 8.529300e-08 @@ -6030,11 +3540,11 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_force.in > temp.dat -[ionos16-i386:73465] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73465] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06047] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06047] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 3.533689e-10 9.615734e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407654e-09 3.830453e-08 < Error: 3.134435e-09 8.529300e-08 @@ -6050,11 +3560,11 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_force.in > temp.dat -[ionos16-i386:73538] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73538] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06120] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06120] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 3.533689e-10 9.615734e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407654e-09 3.830453e-08 < Error: 3.134435e-09 8.529300e-08 @@ -6077,8 +3587,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat -[ionos16-i386:73672] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73672] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06251] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06251] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6113,8 +3623,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat -[ionos16-i386:73813] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73813] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06341] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06341] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6149,8 +3659,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet_force.in > temp.dat -[ionos16-i386:73914] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:73914] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06430] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06430] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6192,8 +3702,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:74097] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74097] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06593] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06593] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6202,9 +3712,9 @@ < 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: 3.309048e-07 9.004451e-06 < Error: 3.183379e-07 8.662485e-06 -> Error: 3.183374e-07 8.662471e-06 +> Error: 3.183374e-07 8.662470e-06 @@ -6212,8 +3722,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:74212] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74212] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06683] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06683] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6222,9 +3732,9 @@ < 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: 3.309048e-07 9.004451e-06 < Error: 3.183379e-07 8.662485e-06 -> Error: 3.183374e-07 8.662471e-06 +> Error: 3.183374e-07 8.662470e-06 @@ -6232,8 +3742,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:74326] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74326] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06772] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06772] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6242,9 +3752,9 @@ < 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: 3.309048e-07 9.004451e-06 < Error: 3.183379e-07 8.662485e-06 -> Error: 3.183374e-07 8.662471e-06 +> Error: 3.183374e-07 8.662470e-06 @@ -6258,8 +3768,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3.in > temp.dat -[ionos16-i386:74498] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74498] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06935] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06935] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6268,8 +3778,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3.in > temp.dat -[ionos16-i386:74536] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74536] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06973] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:06973] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6278,8 +3788,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3.in > temp.dat -[ionos16-i386:74576] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74576] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07010] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07010] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6290,8 +3800,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3.in > temp.dat -[ionos16-i386:74642] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74642] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07069] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07069] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6300,8 +3810,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3.in > temp.dat -[ionos16-i386:74682] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74682] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07107] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07107] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6310,8 +3820,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3.in > temp.dat -[ionos16-i386:74719] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74719] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07144] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07144] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6327,8 +3837,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat -[ionos16-i386:74780] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74780] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07203] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07203] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6339,8 +3849,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat -[ionos16-i386:74818] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74818] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07241] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07241] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6351,8 +3861,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_directCIS_singlet.in > temp.dat -[ionos16-i386:74855] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74855] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07278] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07278] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6365,8 +3875,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat -[ionos16-i386:74916] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74916] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07337] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07337] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6375,8 +3885,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat -[ionos16-i386:74954] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74954] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07375] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07375] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6385,8 +3895,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet.in > temp.dat -[ionos16-i386:74991] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:74991] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07412] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07412] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6402,8 +3912,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:75052] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75052] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07471] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07471] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6414,8 +3924,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:75091] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75091] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07509] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07509] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6426,8 +3936,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:75128] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75128] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07546] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07546] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6441,8 +3951,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:75192] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75192] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07605] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07605] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6451,8 +3961,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:75230] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75230] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07643] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07643] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6461,8 +3971,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:75267] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75267] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07680] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07680] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6477,13 +3987,13 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_force.in > temp.dat -[ionos16-i386:75328] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75328] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07739] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07739] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 8.029453e-10 2.184943e-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 @@ -6497,13 +4007,13 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_force.in > temp.dat -[ionos16-i386:75402] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75402] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07813] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07813] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 8.029453e-10 2.184943e-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 @@ -6517,13 +4027,13 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_force.in > temp.dat -[ionos16-i386:75475] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75475] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07887] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:07887] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 8.029453e-10 2.184943e-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 @@ -6544,8 +4054,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat -[ionos16-i386:75608] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75608] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08018] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08018] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6554,7 +4064,7 @@ < 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 +> Error: -1.885111e-07 -5.129690e-06 @@ -6562,8 +4072,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat -[ionos16-i386:75697] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75697] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08105] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08105] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6572,7 +4082,7 @@ < 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 +> Error: -1.885111e-07 -5.129690e-06 @@ -6580,8 +4090,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_force.in > temp.dat -[ionos16-i386:75783] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75783] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08191] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08191] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6590,7 +4100,7 @@ < 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 +> Error: -1.885111e-07 -5.129690e-06 @@ -6605,8 +4115,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:75942] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:75942] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08348] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08348] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6625,8 +4135,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:76029] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76029] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08435] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08435] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6645,8 +4155,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:76115] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76115] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08533] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08533] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6671,8 +4181,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg.in > temp.dat -[ionos16-i386:76274] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76274] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08801] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08801] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6681,8 +4191,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg.in > temp.dat -[ionos16-i386:76317] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76317] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08839] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08839] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6691,8 +4201,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg.in > temp.dat -[ionos16-i386:76354] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76354] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08876] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08876] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6708,8 +4218,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat -[ionos16-i386:76418] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76418] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08935] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08935] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6718,8 +4228,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat -[ionos16-i386:76456] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76456] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08973] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:08973] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6728,8 +4238,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet.in > temp.dat -[ionos16-i386:76493] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76493] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09010] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09010] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6745,8 +4255,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:76554] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76554] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09069] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09069] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6755,8 +4265,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:76592] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76592] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09107] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09107] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6765,8 +4275,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat -[ionos16-i386:76629] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76629] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09144] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09144] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -6781,8 +4291,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat -[ionos16-i386:76690] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76690] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09203] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09203] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 1.803517e-10 4.907660e-09 @@ -6801,8 +4311,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat -[ionos16-i386:76764] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76764] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09277] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09277] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 1.803517e-10 4.907660e-09 @@ -6821,8 +4331,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_force.in > temp.dat -[ionos16-i386:76837] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76837] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09350] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09350] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 1.803517e-10 4.907660e-09 @@ -6848,11 +4358,13 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat -[ionos16-i386:76970] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:76970] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09483] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09483] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: -1.159956e-07 -3.156427e-06 +> Error: -1.159957e-07 -3.156428e-06 < Error: -1.324453e-07 -3.604048e-06 > Error: -1.324453e-07 -3.604049e-06 @@ -6862,11 +4374,13 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat -[ionos16-i386:77057] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:77057] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09570] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09570] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: -1.159956e-07 -3.156427e-06 +> Error: -1.159957e-07 -3.156428e-06 < Error: -1.324453e-07 -3.604048e-06 > Error: -1.324453e-07 -3.604049e-06 @@ -6876,11 +4390,13 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat -[ionos16-i386:77143] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:77143] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09656] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09656] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: -1.159956e-07 -3.156427e-06 +> Error: -1.159957e-07 -3.156428e-06 < Error: -1.324453e-07 -3.604048e-06 > Error: -1.324453e-07 -3.604049e-06 @@ -6897,8 +4413,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:77302] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:77302] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09813] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09813] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6915,8 +4431,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:77390] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:77390] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09934] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:09934] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6933,8 +4449,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat -[ionos16-i386:77479] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:77479] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:10036] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:10036] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -6958,13 +4474,13 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat -[ionos16-i386:77638] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:77638] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:10303] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:10303] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 +< Energy difference: -1.431517e-06 [a.u.] +> Energy difference: -1.431516e-06 [a.u.] @@ -6972,13 +4488,11 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat -[ionos16-i386:79205] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:79205] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:12028] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:12028] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 -< Energy difference: -9.285132e-07 [a.u.] -> Energy difference: -9.285131e-07 [a.u.] @@ -6986,11 +4500,13 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat -[ionos16-i386:80771] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:80771] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:13664] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:13664] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 +< Energy difference: -9.285132e-07 [a.u.] +> Energy difference: -9.285133e-07 [a.u.] @@ -7004,8 +4520,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat -[ionos16-i386:83888] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:83888] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:16884] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:16884] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -7016,8 +4532,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat -[ionos16-i386:84786] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:84786] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:17783] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:17783] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -7028,8 +4544,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_conjugate.in > temp.dat -[ionos16-i386:85683] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:85683] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:18682] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:18682] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -7046,13 +4562,17 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat -[ionos16-i386:87476] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:87476] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:20463] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:20463] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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.] @@ -7060,8 +4580,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat -[ionos16-i386:87780] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:87780] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:20776] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:20776] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -7078,8 +4598,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_bfgs.in > temp.dat -[ionos16-i386:88080] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:88080] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:21166] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:21166] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 @@ -7102,11 +4622,23 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat -[ionos16-i386:88667] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:88667] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:21924] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:21924] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 +< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 +> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01 +< Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 +> Total Dipole moment(SCF): -1.016517e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 +< actual/expected energy change = 1.400728 +> actual/expected energy change = 1.400729 +< 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]. @@ -7116,17 +4648,17 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat -[ionos16-i386:88969] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:88969] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:22252] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:22252] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 -< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 -> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01 -< Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 -> Total Dipole moment(SCF): -1.016517e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 < 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]. @@ -7142,8 +4674,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_MC.in > temp.dat -[ionos16-i386:89271] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:89271] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:22576] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:22576] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7152,8 +4684,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_MC.in > temp.dat -[ionos16-i386:89373] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:89373] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:22716] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:22716] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7162,8 +4694,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_MC.in > temp.dat -[ionos16-i386:89474] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:89474] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:22834] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:22834] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7179,8 +4711,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat -[ionos16-i386:89663] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:89663] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:23026] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:23026] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7189,8 +4721,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat -[ionos16-i386:89765] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:89765] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:23130] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:23130] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7199,8 +4731,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_MC.in > temp.dat -[ionos16-i386:89866] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:89866] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:23231] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:23231] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7215,19 +4747,19 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat -[ionos16-i386:90055] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:90055] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:23421] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:23421] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 2.215231e-09 6.027998e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979320e-09 1.354953e-07 +> Error 4.979327e-09 1.354955e-07 < Error 8.839990e-09 2.405503e-07 -> Error 8.840111e-09 2.405536e-07 +> Error 8.840104e-09 2.405534e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378860e-08 3.752099e-07 +> Error 1.378859e-08 3.752097e-07 @@ -7235,19 +4767,19 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat -[ionos16-i386:90714] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:90714] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:24086] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:24086] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 2.215231e-09 6.027998e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979320e-09 1.354953e-07 +> Error 4.979327e-09 1.354955e-07 < Error 8.839990e-09 2.405503e-07 -> Error 8.840111e-09 2.405536e-07 +> Error 8.840104e-09 2.405534e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378860e-08 3.752099e-07 +> Error 1.378859e-08 3.752097e-07 @@ -7255,19 +4787,19 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_rpmd.in > temp.dat -[ionos16-i386:91374] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:91374] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:24749] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:24749] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 2.215231e-09 6.027998e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979320e-09 1.354953e-07 +> Error 4.979327e-09 1.354955e-07 < Error 8.839990e-09 2.405503e-07 -> Error 8.840111e-09 2.405536e-07 +> Error 8.840104e-09 2.405534e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378860e-08 3.752099e-07 +> Error 1.378859e-08 3.752097e-07 @@ -7282,19 +4814,19 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat -[ionos16-i386:92675] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:92675] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:26086] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:26086] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 1.359979e-11 3.700720e-10 +> Error 1.358558e-11 3.696853e-10 < Error 6.147616e-11 1.672865e-09 -> Error 6.141931e-11 1.671318e-09 +> Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655991e-10 4.506217e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.618865e-10 9.847512e-09 +> Error 3.618723e-10 9.847125e-09 < Error 6.995009e-10 1.903454e-08 -> Error 6.995577e-10 1.903609e-08 +> Error 6.995364e-10 1.903551e-08 @@ -7302,19 +4834,19 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat -[ionos16-i386:93387] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:93387] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:26907] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:26907] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 1.359979e-11 3.700720e-10 +> Error 1.358558e-11 3.696853e-10 < Error 6.147616e-11 1.672865e-09 -> Error 6.141931e-11 1.671318e-09 +> Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655991e-10 4.506217e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.618865e-10 9.847512e-09 +> Error 3.618723e-10 9.847125e-09 < Error 6.995009e-10 1.903454e-08 -> Error 6.995577e-10 1.903609e-08 +> Error 6.995364e-10 1.903551e-08 @@ -7322,19 +4854,19 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat -[ionos16-i386:94102] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:94102] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:27685] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:27685] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 1.359979e-11 3.700720e-10 +> Error 1.358558e-11 3.696853e-10 < Error 6.147616e-11 1.672865e-09 -> Error 6.141931e-11 1.671318e-09 +> Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 -> Error 1.656062e-10 4.506410e-09 +> Error 1.655991e-10 4.506217e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.618936e-10 9.847706e-09 +> Error 3.618723e-10 9.847125e-09 < Error 6.995009e-10 1.903454e-08 -> Error 6.995506e-10 1.903589e-08 +> Error 6.995364e-10 1.903551e-08 @@ -7348,8 +4880,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3d.in > temp.dat -[ionos16-i386:95511] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:95511] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30160] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30160] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7358,8 +4890,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3d.in > temp.dat -[ionos16-i386:95549] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:95549] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30198] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30198] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7368,8 +4900,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3d.in > temp.dat -[ionos16-i386:95586] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:95586] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30235] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30235] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7384,8 +4916,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat -[ionos16-i386:95647] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:95647] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30294] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30294] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7394,8 +4926,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat -[ionos16-i386:95685] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:95685] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30332] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30332] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7404,8 +4936,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw.in > temp.dat -[ionos16-i386:95722] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:95722] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30369] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30369] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7420,15 +4952,17 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat -[ionos16-i386:95783] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:95783] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30428] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30428] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 3.207868e-09 8.729122e-08 +> Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976542e-09 1.354197e-07 @@ -7438,15 +4972,17 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat -[ionos16-i386:95858] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:95858] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30502] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30502] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 3.207868e-09 8.729122e-08 +> Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976542e-09 1.354197e-07 @@ -7456,15 +4992,17 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_force.in > temp.dat -[ionos16-i386:95931] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:95931] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30575] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30575] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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: 3.207868e-09 8.729122e-08 +> Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976542e-09 1.354197e-07 @@ -7480,8 +5018,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat -[ionos16-i386:96067] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96067] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30706] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30706] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7490,8 +5028,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat -[ionos16-i386:96169] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96169] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30808] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30808] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7500,8 +5038,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_MC.in > temp.dat -[ionos16-i386:96270] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96270] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30909] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:30909] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7516,8 +5054,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat -[ionos16-i386:96460] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96460] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31096] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31096] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7526,8 +5064,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat -[ionos16-i386:96498] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96498] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31134] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31134] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7536,8 +5074,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat -[ionos16-i386:96536] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96536] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31173] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31173] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7552,8 +5090,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat -[ionos16-i386:96601] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96601] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31242] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31242] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7562,8 +5100,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat -[ionos16-i386:96640] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96640] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31282] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31282] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7572,8 +5110,8 @@ MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-nh3-cluster_pm3d_freq.in > temp.dat -[ionos16-i386:96680] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96680] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31321] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31321] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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 ^[\<\>] @@ -7588,8 +5126,8 @@ MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat -[ionos16-i386:96746] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96746] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31382] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31382] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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] @@ -7607,22 +5145,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x24fcd) [0x56665fcd] -> ../src/molds(+0x25115) [0x56666115] -> ../src/molds(+0xb87e) [0x5664c87e] -> ../src/molds(+0x3eab2) [0x5667fab2] -> ../src/molds(+0x77d9c) [0x566b8d9c] -> ../src/molds(+0x78055) [0x566b9055] -> ../src/molds(+0xcd240) [0x5670e240] -> ../src/molds(+0xcd5a0) [0x5670e5a0] -> ../src/molds(+0xccc27) [0x5670dc27] -> ../src/molds(+0xd3750) [0x56714750] -> ../src/molds(+0xea373) [0x5672b373] -> ../src/molds(+0xea946) [0x5672b946] -> ../src/molds(+0x23282) [0x56664282] -> /lib/i386-linux-gnu/libc.so.6(+0x237c5) [0xf61d17c5] -> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf61d1888] -> ../src/molds(+0x23357) [0x56664357] +> ../src/molds(+0x24fcd) [0x565a8fcd] +> ../src/molds(+0x25115) [0x565a9115] +> ../src/molds(+0xb87e) [0x5658f87e] +> ../src/molds(+0x3eab2) [0x565c2ab2] +> ../src/molds(+0x77d9c) [0x565fbd9c] +> ../src/molds(+0x78055) [0x565fc055] +> ../src/molds(+0xcd240) [0x56651240] +> ../src/molds(+0xcd5a0) [0x566515a0] +> ../src/molds(+0xccc27) [0x56650c27] +> ../src/molds(+0xd3750) [0x56657750] +> ../src/molds(+0xea373) [0x5666e373] +> ../src/molds(+0xea946) [0x5666e946] +> ../src/molds(+0x23282) [0x565a7282] +> /lib/i386-linux-gnu/libc.so.6(+0x237c5) [0xf61b47c5] +> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf61b4888] +> ../src/molds(+0x23357) [0x565a7357] @@ -7630,8 +5168,8 @@ MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat -[ionos16-i386:96768] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) -[ionos16-i386:96768] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31404] pmix_mca_base_component_repository_open: unable to open mca_gds_ds12: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) +[i-capture-the-hostname:31404] pmix_mca_base_component_repository_open: unable to open mca_gds_ds21: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored) 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] @@ -7649,22 +5187,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x24fcd) [0x56673fcd] -> ../src/molds(+0x25115) [0x56674115] -> ../src/molds(+0xb87e) [0x5665a87e] -> ../src/molds(+0x3eab2) [0x5668dab2] -> ../src/molds(+0x77d9c) [0x566c6d9c] -> ../src/molds(+0x78055) [0x566c7055] -> ../src/molds(+0xcd240) [0x5671c240] -> ../src/molds(+0xcd5a0) [0x5671c5a0] -> ../src/molds(+0xccc27) [0x5671bc27] -> ../src/molds(+0xd3750) [0x56722750] -> ../src/molds(+0xea373) [0x56739373] -> ../src/molds(+0xea946) [0x56739946] -> ../src/molds(+0x23282) [0x56672282] -> /lib/i386-linux-gnu/libc.so.6(+0x237c5) [0xf615c7c5] -> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf615c888] -> ../src/molds(+0x23357) [0x56672357] +> ../src/molds(+0x24fcd) [0x56585fcd] +> ../src/molds(+0x25115) [0x56586115] +> ../src/molds(+0xb87e) [0x5656c87e] +> ../src/molds(+0x3eab2) [0x5659fab2] +> ../src/molds(+0x77d9c) [0x565d8d9c] +> ../src/molds(+0x78055) [0x565d9055] +> ../src/molds(+0xcd240) [0x5662e240] +> ../src/molds(+0xcd5a0) [0x5662e5a0] +> ../src/molds(+0xccc27) [0x5662dc27] +> ../src/molds(+0xd3750) [0x56634750] +> ../src/molds(+0xea373) [0x5664b373] +> ../src/molds(+0xea946) [0x5664b946] +> ../src/molds(+0x23282) [0x56584282] +> /lib/i386-linux-gnu/libc.so.6(+0x237c5) [0xf618c7c5] +> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf618c888] +> ../src/molds(+0x23357) [0x56584357] @@ -7721,12 +5259,14 @@ dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in source package stanza of template control file dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/40395/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/40395/tmp/hooks/B01_cleanup finished 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/43272 and its subdirectories -I: Current time: Fri May 3 11:59:11 -12 2024 -I: pbuilder-time-stamp: 1714780751 +I: removing directory /srv/workspace/pbuilder/40395 and its subdirectories +I: Current time: Sat May 4 14:10:05 +14 2024 +I: pbuilder-time-stamp: 1714781405