Diff of the two buildlogs: -- --- b1/build.log 2024-01-08 03:38:55.480776259 +0000 +++ b2/build.log 2024-01-08 03:58:07.845156599 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat Feb 8 21:43:17 -12 2025 -I: pbuilder-time-stamp: 1739094197 +I: Current time: Mon Jan 8 17:38:59 +14 2024 +I: pbuilder-time-stamp: 1704685139 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/bullseye-reproducible-base.tgz] I: copying local configuration @@ -17,7 +17,7 @@ I: copying [./python-ase_3.21.1-2.debian.tar.xz] I: Extracting source gpgv: unknown type of key resource 'trustedkeys.kbx' -gpgv: keyblock resource '/tmp/dpkg-verify-sig.aBEx50UM/trustedkeys.kbx': General error +gpgv: keyblock resource '/tmp/dpkg-verify-sig.WEr9mhnO/trustedkeys.kbx': General error gpgv: Signature made Fri Jan 29 07:24:34 2021 gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 gpgv: issuer "merkys@debian.org" @@ -32,49 +32,80 @@ dpkg-source: info: applying increase-test-tolerance.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/1555491/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3273230/tmp/hooks/D01_modify_environment starting +debug: Running on ionos11-amd64. +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 Jan 8 03:39 /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/3273230/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3273230/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='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all,-fixfilepath parallel=16 ' - DISTRIBUTION='bullseye' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:hostcomplete:interactive_comments:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="1" [2]="4" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.1.4(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all,-fixfilepath parallel=15 ' + DIRSTACK=() + DISTRIBUTION=bullseye + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='8ed78e1152dd467b8f5847c8476f0404' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - 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='1555491' - PS1='# ' - PS2='> ' + INVOCATION_ID=147856687c4341c78626ec332fac4aad + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-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=3273230 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.w51yh2fz/pbuilderrc_rIAg --distribution bullseye --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bullseye-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.w51yh2fz/b1 --logfile b1/build.log python-ase_3.21.1-2.dsc' - SUDO_GID='111' - SUDO_UID='106' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://85.184.249.68:3128' + 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.w51yh2fz/pbuilderrc_cS3v --distribution bullseye --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bullseye-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.w51yh2fz/b2 --logfile b2/build.log python-ase_3.21.1-2.dsc' + SUDO_GID=111 + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://78.137.99.97:3128 I: uname -a - Linux ionos15-amd64 6.5.0-0.deb12.4-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.5.10-1~bpo12+1 (2023-11-23) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-17-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.69-1 (2023-12-30) x86_64 GNU/Linux I: ls -l /bin total 5476 -rwxr-xr-x 1 root root 1234376 Mar 27 2022 bash @@ -134,7 +165,7 @@ -rwxr-xr-x 1 root root 52032 Sep 24 2020 rmdir -rwxr-xr-x 1 root root 27472 Sep 27 2020 run-parts -rwxr-xr-x 1 root root 122224 Dec 22 2018 sed - lrwxrwxrwx 1 root root 4 Feb 8 15:47 sh -> dash + lrwxrwxrwx 1 root root 9 Jan 8 03:39 sh -> /bin/bash -rwxr-xr-x 1 root root 43808 Sep 24 2020 sleep -rwxr-xr-x 1 root root 84928 Sep 24 2020 stty -rwsr-xr-x 1 root root 71912 Jan 20 2022 su @@ -160,7 +191,7 @@ -rwxr-xr-x 1 root root 2206 Apr 10 2022 zless -rwxr-xr-x 1 root root 1842 Apr 10 2022 zmore -rwxr-xr-x 1 root root 4577 Apr 10 2022 znew -I: user script /srv/workspace/pbuilder/1555491/tmp/hooks/D02_print_environment finished +I: user script /srv/workspace/pbuilder/3273230/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -413,7 +444,7 @@ Get: 181 http://deb.debian.org/debian bullseye/main amd64 sphinx-rtd-theme-common all 0.5.1+dfsg-1 [995 kB] Get: 182 http://deb.debian.org/debian bullseye/main amd64 python3-sphinx-rtd-theme all 0.5.1+dfsg-1 [20.9 kB] Get: 183 http://deb.debian.org/debian bullseye/main amd64 python3-tk amd64 3.9.2-1 [101 kB] -Fetched 83.8 MB in 1s (81.7 MB/s) +Fetched 83.8 MB in 7s (11.7 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package bsdextrautils. (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 ... 17743 files and directories currently installed.) @@ -1005,8 +1036,8 @@ Setting up tzdata (2021a-1+deb11u10) ... Current default time zone: 'Etc/UTC' -Local time is now: Sun Feb 9 09:43:47 UTC 2025. -Universal Time is now: Sun Feb 9 09:43:47 UTC 2025. +Local time is now: Mon Jan 8 03:39:39 UTC 2024. +Universal Time is now: Mon Jan 8 03:39:39 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libopenexr25:amd64 (2.5.4-2+deb11u1) ... @@ -1197,7 +1228,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/python-ase-3.21.1/ && 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 > ../python-ase_3.21.1-2_source.changes +I: user script /srv/workspace/pbuilder/3273230/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for bullseye +I: user script /srv/workspace/pbuilder/3273230/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/python-ase-3.21.1/ && 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 > ../python-ase_3.21.1-2_source.changes dpkg-buildpackage: info: source package python-ase dpkg-buildpackage: info: source version 3.21.1-2 dpkg-buildpackage: info: source distribution unstable @@ -4160,7 +4195,7 @@ vibrations/test_placzek.py::test_compare_placzek_implementation_intensities PASSED [ 99%] vibrations/test_profeta_albrecht.py::test_compare_placzek_albrecht_intensities PASSED [100%] -=========== 1446 passed, 303 skipped, 3 xfailed in 401.75s (0:06:41) =========== +=========== 1446 passed, 303 skipped, 3 xfailed in 457.79s (0:07:37) =========== make[1]: Leaving directory '/build/reproducible-path/python-ase-3.21.1' create-stamp debian/debhelper-build-stamp dh_testroot -O--buildsystem=pybuild @@ -4283,22 +4318,22 @@ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/counterions.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/autodetect.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/abinit.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/onetep.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/exciting.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/gamess_us.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/acemolecule.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/fleur.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/demonnano.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/mopac.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/crystal.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/orca.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/dmol.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/mopac.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/acemolecule.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/psi4.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/gulp.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/dftd3.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/gamess_us.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/exciting.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/general.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/castep.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/dftd3.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/orca.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/qchem.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/demonnano.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/fleur.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/onetep.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/gulp.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/ff.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/mixing.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/calculators/__pycache__/idealgas.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/calculators/__pycache__ @@ -4860,12 +4895,12 @@ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/aff.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/espresso.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/proteindatabank.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/exciting.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/gamess_us.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/acemolecule.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ -copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/orca.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/dmol.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/acemolecule.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/gamess_us.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/exciting.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/castep.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ +copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/orca.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/wannier90.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/vasp.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ copying /build/reproducible-path/python-ase-3.21.1/.pybuild/cpython3_3.9_ase/build/ase/io/__pycache__/siesta.cpython-39.pyc -> /build/reproducible-path/python-ase-3.21.1/debian/python3-ase/usr/lib/python3.9/dist-packages/ase/io/__pycache__ @@ -7376,73 +7411,73 @@ make[1]: Entering directory '/build/reproducible-path/python-ase-3.21.1' PYTHONPATH=./doc/ python3 -m sphinx -b html doc debian/python-ase-doc/usr/share/doc/python-ase-doc/html Running Sphinx v3.4.3 -Matplotlib created a temporary config/cache directory at /tmp/matplotlib-p_5yd74q because the default path (/nonexistent/first-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. +Matplotlib created a temporary config/cache directory at /tmp/matplotlib-4dz3s_2t because the default path (/nonexistent/second-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. running: ./doc/ase/xrdebye.py ./doc/ase saxs.png ./doc/ase xrd.png running: ./doc/ase/precon.py -PreconLBFGS: 0 21:51:31 11.881544 5.0770 -PreconLBFGS: 1 21:51:32 8.230006 3.1725 -PreconLBFGS: 2 21:51:32 6.434215 2.4099 -PreconLBFGS: 3 21:51:32 4.880166 1.7857 -PreconLBFGS: 4 21:51:33 3.605357 1.2634 -PreconLBFGS: 5 21:51:33 2.615136 0.9398 -PreconLBFGS: 6 21:51:34 1.899866 0.7232 -PreconLBFGS: 7 21:51:34 1.293481 0.5623 -PreconLBFGS: 8 21:51:34 1.189910 0.5356 -PreconLBFGS: 9 21:51:35 1.012954 0.4268 -PreconLBFGS: 10 21:51:35 0.774599 0.2488 -PreconLBFGS: 11 21:51:36 0.748215 0.2252 -PreconLBFGS: 12 21:51:36 0.716786 0.1754 -PreconLBFGS: 13 21:51:36 0.696647 0.1359 -PreconLBFGS: 14 21:51:37 0.671818 0.1199 -PreconLBFGS: 15 21:51:37 0.662553 0.0923 -PreconLBFGS: 16 21:51:38 0.656969 0.0887 -PreconLBFGS: 17 21:51:38 0.651271 0.0727 -PreconLBFGS: 18 21:51:38 0.645026 0.0665 -PreconLBFGS: 19 21:51:39 0.641267 0.0527 -PreconLBFGS: 20 21:51:39 0.639566 0.0443 -PreconLBFGS: 21 21:51:40 0.638366 0.0341 -PreconLBFGS: 22 21:51:40 0.636998 0.0281 -PreconLBFGS: 23 21:51:40 0.635896 0.0245 -PreconLBFGS: 24 21:51:41 0.635551 0.0187 -PreconLBFGS: 25 21:51:41 0.635271 0.0153 -PreconLBFGS: 26 21:51:42 0.635113 0.0119 -PreconLBFGS: 27 21:51:42 0.634786 0.0081 -PreconLBFGS: 28 21:51:42 0.634732 0.0079 -PreconLBFGS: 29 21:51:43 0.634670 0.0073 -PreconLBFGS: 30 21:51:43 0.634594 0.0074 -PreconLBFGS: 31 21:51:44 0.634554 0.0055 -PreconLBFGS: 32 21:51:44 0.634519 0.0049 -PreconLBFGS: 33 21:51:45 0.634507 0.0048 -PreconLBFGS: 34 21:51:45 0.634480 0.0035 -PreconLBFGS: 35 21:51:46 0.634467 0.0031 -PreconLBFGS: 36 21:51:46 0.634461 0.0026 -PreconLBFGS: 37 21:51:46 0.634458 0.0020 -PreconLBFGS: 38 21:51:47 0.634454 0.0015 -PreconLBFGS: 39 21:51:47 0.634451 0.0012 -PreconLBFGS: 40 21:51:48 0.634450 0.0010 -PreconLBFGS: 41 21:51:48 0.634449 0.0008 -PreconLBFGS: 0 21:51:49 11.881544 5.0770 -PreconLBFGS: 1 21:51:49 9.794004 4.0022 -PreconLBFGS: 2 21:51:50 7.255200 3.4746 -PreconLBFGS: 3 21:51:50 5.549106 2.7617 -PreconLBFGS: 4 21:51:51 4.035108 2.2864 -PreconLBFGS: 5 21:51:51 2.863264 1.7975 -PreconLBFGS: 6 21:51:52 1.959784 1.3794 -PreconLBFGS: 7 21:51:52 1.320358 0.9968 -PreconLBFGS: 8 21:51:53 0.915396 0.6498 -PreconLBFGS: 9 21:51:53 0.661456 0.1398 -PreconLBFGS: 10 21:51:54 0.648887 0.0729 -PreconLBFGS: 11 21:51:54 0.637267 0.0277 -PreconLBFGS: 12 21:51:54 0.635899 0.0211 -PreconLBFGS: 13 21:51:55 0.634980 0.0153 -PreconLBFGS: 14 21:51:55 0.634676 0.0073 -PreconLBFGS: 15 21:51:56 0.634541 0.0032 -PreconLBFGS: 16 21:51:56 0.634478 0.0026 -PreconLBFGS: 17 21:51:57 0.634460 0.0020 -PreconLBFGS: 18 21:51:57 0.634452 0.0011 -PreconLBFGS: 19 21:51:58 0.634449 0.0008 +PreconLBFGS: 0 17:48:35 11.881544 5.0770 +PreconLBFGS: 1 17:48:35 8.230006 3.1725 +PreconLBFGS: 2 17:48:36 6.434215 2.4099 +PreconLBFGS: 3 17:48:36 4.880166 1.7857 +PreconLBFGS: 4 17:48:37 3.605357 1.2634 +PreconLBFGS: 5 17:48:37 2.615136 0.9398 +PreconLBFGS: 6 17:48:38 1.899866 0.7232 +PreconLBFGS: 7 17:48:38 1.293481 0.5623 +PreconLBFGS: 8 17:48:39 1.189910 0.5356 +PreconLBFGS: 9 17:48:39 1.012954 0.4268 +PreconLBFGS: 10 17:48:40 0.774599 0.2488 +PreconLBFGS: 11 17:48:40 0.748215 0.2252 +PreconLBFGS: 12 17:48:41 0.716786 0.1754 +PreconLBFGS: 13 17:48:41 0.696647 0.1359 +PreconLBFGS: 14 17:48:42 0.671818 0.1199 +PreconLBFGS: 15 17:48:43 0.662553 0.0923 +PreconLBFGS: 16 17:48:43 0.656969 0.0887 +PreconLBFGS: 17 17:48:44 0.651271 0.0727 +PreconLBFGS: 18 17:48:44 0.645026 0.0665 +PreconLBFGS: 19 17:48:45 0.641267 0.0527 +PreconLBFGS: 20 17:48:45 0.639566 0.0443 +PreconLBFGS: 21 17:48:46 0.638366 0.0341 +PreconLBFGS: 22 17:48:46 0.636998 0.0281 +PreconLBFGS: 23 17:48:47 0.635896 0.0245 +PreconLBFGS: 24 17:48:47 0.635551 0.0187 +PreconLBFGS: 25 17:48:48 0.635271 0.0153 +PreconLBFGS: 26 17:48:48 0.635113 0.0119 +PreconLBFGS: 27 17:48:49 0.634786 0.0081 +PreconLBFGS: 28 17:48:49 0.634732 0.0079 +PreconLBFGS: 29 17:48:50 0.634670 0.0073 +PreconLBFGS: 30 17:48:50 0.634594 0.0074 +PreconLBFGS: 31 17:48:51 0.634554 0.0055 +PreconLBFGS: 32 17:48:51 0.634519 0.0049 +PreconLBFGS: 33 17:48:52 0.634507 0.0048 +PreconLBFGS: 34 17:48:52 0.634480 0.0035 +PreconLBFGS: 35 17:48:53 0.634467 0.0031 +PreconLBFGS: 36 17:48:53 0.634461 0.0026 +PreconLBFGS: 37 17:48:54 0.634458 0.0020 +PreconLBFGS: 38 17:48:54 0.634454 0.0015 +PreconLBFGS: 39 17:48:55 0.634451 0.0012 +PreconLBFGS: 40 17:48:55 0.634450 0.0010 +PreconLBFGS: 41 17:48:56 0.634449 0.0008 +PreconLBFGS: 0 17:48:56 11.881544 5.0770 +PreconLBFGS: 1 17:48:57 9.794004 4.0022 +PreconLBFGS: 2 17:48:57 7.255200 3.4746 +PreconLBFGS: 3 17:48:58 5.549106 2.7617 +PreconLBFGS: 4 17:48:58 4.035108 2.2864 +PreconLBFGS: 5 17:48:59 2.863264 1.7975 +PreconLBFGS: 6 17:49:00 1.959784 1.3794 +PreconLBFGS: 7 17:49:00 1.320358 0.9968 +PreconLBFGS: 8 17:49:01 0.915396 0.6498 +PreconLBFGS: 9 17:49:02 0.661456 0.1398 +PreconLBFGS: 10 17:49:02 0.648887 0.0729 +PreconLBFGS: 11 17:49:03 0.637267 0.0277 +PreconLBFGS: 12 17:49:03 0.635899 0.0211 +PreconLBFGS: 13 17:49:04 0.634980 0.0153 +PreconLBFGS: 14 17:49:04 0.634676 0.0073 +PreconLBFGS: 15 17:49:05 0.634541 0.0032 +PreconLBFGS: 16 17:49:06 0.634478 0.0026 +PreconLBFGS: 17 17:49:06 0.634460 0.0020 +PreconLBFGS: 18 17:49:07 0.634452 0.0011 +PreconLBFGS: 19 17:49:07 0.634449 0.0008 ./doc/ase precon.png running: ./doc/ase/plot_radii.py ./doc/ase atomic_radii.png @@ -7454,7 +7489,7 @@ Writing phonon.0y+.pckl Writing phonon.0z-.pckl Writing phonon.0z+.pckl -sh: 1: pdflatex: not found +sh: line 1: pdflatex: command not found WARNING, 1 imaginary frequencies at q = ( 0.00, 0.00, 0.00) ; (omega_q = 1.004e-09*i) WARNING, 1 imaginary frequencies at q = ( 0.00, 0.00, 0.00) ; (omega_q = 1.004e-09*i) ./doc/ase Al_phonon.png @@ -7573,15 +7608,15 @@ ./doc/ase/cluster truncated.png running: ./doc/ase/db/db.py Step Time Energy fmax -BFGS: 0 21:52:37 1.419426 9.8029 -BFGS: 1 21:52:37 2.139894 7.9322 -BFGS: 2 21:52:37 1.280719 4.9902 -BFGS: 3 21:52:37 2.298637 21.4603 -BFGS: 4 21:52:37 1.122419 2.7684 -BFGS: 5 21:52:37 1.081517 1.3439 -BFGS: 6 21:52:37 1.070848 0.2363 -BFGS: 7 21:52:37 1.070543 0.0157 -BFGS: 8 21:52:37 1.070541 0.0002 +BFGS: 0 17:49:38 1.419426 9.8029 +BFGS: 1 17:49:38 2.139894 7.9322 +BFGS: 2 17:49:38 1.280719 4.9902 +BFGS: 3 17:49:38 2.298637 21.4603 +BFGS: 4 17:49:38 1.122419 2.7684 +BFGS: 5 17:49:38 1.081517 1.3439 +BFGS: 6 17:49:38 1.070848 0.2363 +BFGS: 7 17:49:38 1.070543 0.0157 +BFGS: 8 17:49:39 1.070541 0.0002 Traceback (most recent call last): File "/build/reproducible-path/python-ase-3.21.1/ase/utils/sphinx.py", line 141, in create_png_files runpy.run_path(pyname) @@ -7759,9 +7794,9 @@ running: ./doc/gettingstarted/surface.py Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:56:38 11.689927* 1.0797 -BFGSLineSearch: 1[ 2] 21:56:38 11.670814* 0.4090 -BFGSLineSearch: 2[ 4] 21:56:38 11.625880* 0.0409 +BFGSLineSearch: 0[ 0] 17:52:39 11.689927* 1.0797 +BFGSLineSearch: 1[ 2] 17:52:39 11.670814* 0.4090 +BFGSLineSearch: 2[ 4] 17:52:39 11.625880* 0.0409 Adsorption energy: 0.3235194223180038 ./doc/gettingstarted surface.png running: ./doc/gettingstarted/manipulating_atoms/manipulating_atoms.py @@ -7779,92 +7814,92 @@ True True False False False] Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:56:41 4.639215* 0.2538 -BFGSLineSearch: 1[ 2] 21:56:41 4.622063* 0.1580 -BFGSLineSearch: 2[ 4] 21:56:41 4.613340* 0.0622 -BFGSLineSearch: 3[ 5] 21:56:41 4.611640* 0.0336 +BFGSLineSearch: 0[ 0] 17:52:42 4.639215* 0.2538 +BFGSLineSearch: 1[ 2] 17:52:42 4.622063* 0.1580 +BFGSLineSearch: 2[ 4] 17:52:42 4.613340* 0.0622 +BFGSLineSearch: 3[ 5] 17:52:42 4.611640* 0.0336 Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:56:42 4.639215* 0.2538 -BFGSLineSearch: 1[ 2] 21:56:42 4.622063* 0.1580 -BFGSLineSearch: 2[ 4] 21:56:42 4.613340* 0.0622 -BFGSLineSearch: 3[ 5] 21:56:42 4.611640* 0.0336 +BFGSLineSearch: 0[ 0] 17:52:42 4.639215* 0.2538 +BFGSLineSearch: 1[ 2] 17:52:42 4.622063* 0.1580 +BFGSLineSearch: 2[ 4] 17:52:42 4.613340* 0.0622 +BFGSLineSearch: 3[ 5] 17:52:42 4.611640* 0.0336 Step Time Energy fmax -MDMin: 0 21:56:42 4.969997 1.0132 -MDMin: 1 21:56:42 4.922173 0.8526 -MDMin: 2 21:56:42 4.833353 0.4715 -MDMin: 3 21:56:43 4.783147 0.1445 -MDMin: 4 21:56:43 4.762840 0.1083 -MDMin: 5 21:56:43 4.748802 0.1243 -MDMin: 6 21:56:43 4.738339 0.1125 -MDMin: 7 21:56:44 4.734398 0.1373 -MDMin: 8 21:56:44 4.733206 0.1291 -MDMin: 9 21:56:44 4.730681 0.1066 -MDMin: 10 21:56:45 4.728545 0.0796 -MDMin: 11 21:56:45 4.726697 0.0670 -MDMin: 12 21:56:45 4.724795 0.0553 -MDMin: 13 21:56:46 4.723081 0.0394 +MDMin: 0 17:52:42 4.969997 1.0132 +MDMin: 1 17:52:43 4.922173 0.8526 +MDMin: 2 17:52:43 4.833353 0.4715 +MDMin: 3 17:52:43 4.783147 0.1445 +MDMin: 4 17:52:43 4.762840 0.1083 +MDMin: 5 17:52:43 4.748802 0.1243 +MDMin: 6 17:52:44 4.738339 0.1125 +MDMin: 7 17:52:44 4.734398 0.1373 +MDMin: 8 17:52:44 4.733206 0.1291 +MDMin: 9 17:52:44 4.730681 0.1066 +MDMin: 10 17:52:45 4.728545 0.0796 +MDMin: 11 17:52:45 4.726697 0.0670 +MDMin: 12 17:52:45 4.724795 0.0553 +MDMin: 13 17:52:45 4.723081 0.0394 [ True True False False True True False False True True False False True True False False False] Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:56:46 4.639215* 0.2538 -BFGSLineSearch: 1[ 2] 21:56:46 4.622063* 0.1580 -BFGSLineSearch: 2[ 4] 21:56:46 4.613340* 0.0622 -BFGSLineSearch: 3[ 5] 21:56:46 4.611640* 0.0336 +BFGSLineSearch: 0[ 0] 17:52:45 4.639215* 0.2538 +BFGSLineSearch: 1[ 2] 17:52:45 4.622063* 0.1580 +BFGSLineSearch: 2[ 4] 17:52:46 4.613340* 0.0622 +BFGSLineSearch: 3[ 5] 17:52:46 4.611640* 0.0336 Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:56:46 4.639215* 0.2538 -BFGSLineSearch: 1[ 2] 21:56:46 4.622063* 0.1580 -BFGSLineSearch: 2[ 4] 21:56:46 4.613340* 0.0622 -BFGSLineSearch: 3[ 5] 21:56:46 4.611640* 0.0336 +BFGSLineSearch: 0[ 0] 17:52:46 4.639215* 0.2538 +BFGSLineSearch: 1[ 2] 17:52:46 4.622063* 0.1580 +BFGSLineSearch: 2[ 4] 17:52:46 4.613340* 0.0622 +BFGSLineSearch: 3[ 5] 17:52:46 4.611640* 0.0336 Step Time Energy fmax -MDMin: 0 21:56:47 7.907337 7.4468 -MDMin: 1 21:56:47 6.168331 3.6842 -MDMin: 2 21:56:47 5.447472 1.0574 -MDMin: 3 21:56:48 5.396259 0.8197 -MDMin: 4 21:56:48 5.309107 0.5214 -MDMin: 5 21:56:49 5.249202 0.4171 -MDMin: 6 21:56:49 5.211870 0.1746 -MDMin: 7 21:56:49 5.193370 0.2491 -MDMin: 8 21:56:50 5.186767 0.1250 -MDMin: 9 21:56:50 5.184593 0.0800 -MDMin: 10 21:56:51 5.182310 0.0874 -MDMin: 11 21:56:51 5.179945 0.0682 -MDMin: 12 21:56:51 5.177732 0.0547 -MDMin: 13 21:56:51 5.175962 0.0309 +MDMin: 0 17:52:46 7.907337 7.4468 +MDMin: 1 17:52:46 6.168331 3.6842 +MDMin: 2 17:52:47 5.447472 1.0574 +MDMin: 3 17:52:47 5.396259 0.8197 +MDMin: 4 17:52:47 5.309107 0.5214 +MDMin: 5 17:52:47 5.249202 0.4171 +MDMin: 6 17:52:48 5.211870 0.1746 +MDMin: 7 17:52:48 5.193370 0.2491 +MDMin: 8 17:52:48 5.186767 0.1250 +MDMin: 9 17:52:48 5.184593 0.0800 +MDMin: 10 17:52:49 5.182310 0.0874 +MDMin: 11 17:52:49 5.179945 0.0682 +MDMin: 12 17:52:49 5.177732 0.0547 +MDMin: 13 17:52:50 5.175962 0.0309 [ True True False False True True False False True True False False True True False False False] Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:56:51 4.639215* 0.2538 -BFGSLineSearch: 1[ 2] 21:56:51 4.622063* 0.1580 -BFGSLineSearch: 2[ 4] 21:56:52 4.613340* 0.0622 -BFGSLineSearch: 3[ 5] 21:56:52 4.611640* 0.0336 +BFGSLineSearch: 0[ 0] 17:52:50 4.639215* 0.2538 +BFGSLineSearch: 1[ 2] 17:52:50 4.622063* 0.1580 +BFGSLineSearch: 2[ 4] 17:52:50 4.613340* 0.0622 +BFGSLineSearch: 3[ 5] 17:52:50 4.611640* 0.0336 Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:56:52 4.639215* 0.2538 -BFGSLineSearch: 1[ 2] 21:56:52 4.622063* 0.1580 -BFGSLineSearch: 2[ 4] 21:56:52 4.613340* 0.0622 -BFGSLineSearch: 3[ 5] 21:56:52 4.611640* 0.0336 +BFGSLineSearch: 0[ 0] 17:52:50 4.639215* 0.2538 +BFGSLineSearch: 1[ 2] 17:52:50 4.622063* 0.1580 +BFGSLineSearch: 2[ 4] 17:52:50 4.613340* 0.0622 +BFGSLineSearch: 3[ 5] 17:52:50 4.611640* 0.0336 Step Time Energy fmax -MDMin: 0 21:56:52 5.433815 1.1528 -MDMin: 1 21:56:52 5.352153 1.0378 -MDMin: 2 21:56:52 5.179224 0.7749 -MDMin: 3 21:56:53 5.033743 0.4672 -MDMin: 4 21:56:53 4.952170 0.2689 -MDMin: 5 21:56:53 4.905035 0.1593 -MDMin: 6 21:56:53 4.877860 0.1282 -MDMin: 7 21:56:53 4.868891 0.1395 -MDMin: 8 21:56:54 4.868163 0.1307 -MDMin: 9 21:56:54 4.866419 0.1103 -MDMin: 10 21:56:54 4.864367 0.0944 -MDMin: 11 21:56:54 4.862194 0.0893 -MDMin: 12 21:56:54 4.859895 0.0854 -MDMin: 13 21:56:55 4.857565 0.0801 -MDMin: 14 21:56:55 4.855300 0.0720 -MDMin: 15 21:56:55 4.853137 0.0588 -MDMin: 16 21:56:55 4.851083 0.0461 +MDMin: 0 17:52:51 5.433815 1.1528 +MDMin: 1 17:52:51 5.352153 1.0378 +MDMin: 2 17:52:51 5.179224 0.7749 +MDMin: 3 17:52:51 5.033743 0.4672 +MDMin: 4 17:52:52 4.952170 0.2689 +MDMin: 5 17:52:52 4.905035 0.1593 +MDMin: 6 17:52:52 4.877860 0.1282 +MDMin: 7 17:52:52 4.868891 0.1395 +MDMin: 8 17:52:53 4.868163 0.1307 +MDMin: 9 17:52:53 4.866419 0.1103 +MDMin: 10 17:52:53 4.864367 0.0944 +MDMin: 11 17:52:53 4.862194 0.0893 +MDMin: 12 17:52:53 4.859895 0.0854 +MDMin: 13 17:52:54 4.857565 0.0801 +MDMin: 14 17:52:54 4.855300 0.0720 +MDMin: 15 17:52:54 4.853137 0.0588 +MDMin: 16 17:52:54 4.851083 0.0461 ./doc/tutorials test.txt running: ./doc/tutorials/saving_graphics.py ./doc/tutorials nice.png @@ -7873,38 +7908,38 @@ running: ./doc/tutorials/constraints/diffusion.py Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:56:59 3.323870* 0.2462 -BFGSLineSearch: 1[ 1] 21:56:59 3.314754* 0.0378 +BFGSLineSearch: 0[ 0] 17:52:57 3.323870* 0.2462 +BFGSLineSearch: 1[ 1] 17:52:57 3.314754* 0.0378 Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:56:59 3.730166* 1.6460 -BFGSLineSearch: 1[ 2] 21:56:59 3.546230* 0.2605 -BFGSLineSearch: 2[ 4] 21:57:00 3.513795* 0.1080 -BFGSLineSearch: 3[ 6] 21:57:00 3.502279* 0.0500 +BFGSLineSearch: 0[ 0] 17:52:57 3.730166* 1.6460 +BFGSLineSearch: 1[ 2] 17:52:57 3.546230* 0.2605 +BFGSLineSearch: 2[ 4] 17:52:57 3.513795* 0.1080 +BFGSLineSearch: 3[ 6] 17:52:58 3.502279* 0.0500 Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:57:00 3.764262* 1.0444 -BFGSLineSearch: 1[ 2] 21:57:00 3.708446* 0.1203 -BFGSLineSearch: 2[ 4] 21:57:00 3.695835* 0.0668 -BFGSLineSearch: 3[ 6] 21:57:00 3.691660* 0.0618 -BFGSLineSearch: 4[ 7] 21:57:00 3.690089* 0.0300 +BFGSLineSearch: 0[ 0] 17:52:58 3.764262* 1.0444 +BFGSLineSearch: 1[ 2] 17:52:58 3.708446* 0.1203 +BFGSLineSearch: 2[ 4] 17:52:58 3.695835* 0.0668 +BFGSLineSearch: 3[ 6] 17:52:58 3.691660* 0.0618 +BFGSLineSearch: 4[ 7] 17:52:58 3.690089* 0.0300 Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:57:00 3.580034* 0.6521 -BFGSLineSearch: 1[ 1] 21:57:00 3.544894* 0.1627 -BFGSLineSearch: 2[ 3] 21:57:00 3.516850* 0.1946 -BFGSLineSearch: 3[ 4] 21:57:01 3.508545* 0.1325 -BFGSLineSearch: 4[ 5] 21:57:01 3.503316* 0.1022 -BFGSLineSearch: 5[ 6] 21:57:01 3.500392* 0.0550 -BFGSLineSearch: 6[ 8] 21:57:01 3.499584* 0.0392 +BFGSLineSearch: 0[ 0] 17:52:58 3.580034* 0.6521 +BFGSLineSearch: 1[ 1] 17:52:58 3.544894* 0.1627 +BFGSLineSearch: 2[ 3] 17:52:58 3.516850* 0.1946 +BFGSLineSearch: 3[ 4] 17:52:58 3.508545* 0.1325 +BFGSLineSearch: 4[ 5] 17:52:58 3.503316* 0.1022 +BFGSLineSearch: 5[ 6] 17:52:58 3.500392* 0.0550 +BFGSLineSearch: 6[ 8] 17:52:58 3.499584* 0.0392 Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:57:01 3.463634* 0.5332 -BFGSLineSearch: 1[ 2] 21:57:01 3.356702* 0.4028 -BFGSLineSearch: 2[ 3] 21:57:01 3.333298* 0.1536 -BFGSLineSearch: 3[ 4] 21:57:01 3.322604* 0.1003 -BFGSLineSearch: 4[ 5] 21:57:01 3.318477* 0.0658 -BFGSLineSearch: 5[ 6] 21:57:01 3.316534* 0.0483 +BFGSLineSearch: 0[ 0] 17:52:58 3.463634* 0.5332 +BFGSLineSearch: 1[ 2] 17:52:58 3.356702* 0.4028 +BFGSLineSearch: 2[ 3] 17:52:58 3.333298* 0.1536 +BFGSLineSearch: 3[ 4] 17:52:58 3.322604* 0.1003 +BFGSLineSearch: 4[ 5] 17:52:58 3.318477* 0.0658 +BFGSLineSearch: 5[ 6] 17:52:58 3.316534* 0.0483 ./doc/tutorials/constraints diffusion-path.png running: ./doc/tutorials/db/run.py Added 0 key-value pairs (0 pairs updated) @@ -7949,525 +7984,529 @@ Creating and evaluating generation 9 Creating and evaluating generation 10 Species: Cu, Pt -References: 518 +References: 522 0 Cu24 -0.000 1 Pt24 -0.000 -2 Cu19Pt5 -1.451 -3 Cu13Pt11 -1.862 -4 Cu5Pt19 -1.252 -5 Cu18Pt6 -1.412 -6 Cu19Pt5 -1.453 -7 Cu3Pt21 -0.935 -8 Cu5Pt19 -1.010 -9 Cu14Pt10 -1.806 -10 CuPt23 -0.224 -11 Cu11Pt13 -1.919 -12 Cu11Pt13 -1.770 -13 CuPt23 -0.224 -14 Cu8Pt16 -1.563 -15 Cu19Pt5 -1.428 -16 Cu8Pt16 -1.747 -17 Cu17Pt7 -1.520 -18 Cu4Pt20 -1.052 -19 Cu23Pt -0.359 -20 Cu17Pt7 -1.725 -21 Cu6Pt18 -1.563 -22 Cu12Pt12 -1.805 -23 Cu19Pt5 -1.192 -24 Cu21Pt3 -0.888 -25 Cu9Pt15 -1.534 -26 Cu17Pt7 -1.718 -27 Cu9Pt15 -1.581 -28 Cu21Pt3 -0.971 -29 Cu5Pt19 -0.948 -30 Cu17Pt7 -1.783 -31 Cu6Pt18 -1.364 -32 Cu3Pt21 -0.823 -33 Cu10Pt14 -1.463 -34 Cu18Pt6 -1.136 -35 Cu23Pt -0.309 -36 Cu9Pt15 -1.463 -37 Cu4Pt20 -1.033 -38 Cu10Pt14 -1.558 -39 Cu23Pt -0.359 -40 Cu19Pt5 -1.430 -41 Cu12Pt12 -1.849 -42 Cu11Pt13 -1.584 -43 CuPt23 -0.336 -44 Cu11Pt13 -1.895 -45 Cu21Pt3 -0.912 -46 Cu13Pt11 -1.887 -47 Cu2Pt22 -0.545 -48 Cu11Pt13 -1.919 -49 Cu15Pt9 -1.866 -50 Cu16Pt8 -1.639 -51 Cu22Pt2 -0.409 -52 Cu10Pt14 -1.463 -53 Cu6Pt18 -1.187 -54 Cu9Pt15 -1.413 -55 Pt24 0.000 -56 Cu23Pt -0.359 -57 Cu3Pt21 -0.814 -58 Cu13Pt11 -1.723 -59 Cu4Pt20 -1.112 -60 Cu4Pt20 -1.015 -61 Cu22Pt2 -0.683 -62 Cu23Pt -0.359 -63 Cu16Pt8 -1.624 -64 Cu20Pt4 -0.871 -65 Cu5Pt19 -1.320 -66 Cu17Pt7 -1.150 -67 Cu15Pt9 -1.025 -68 Cu12Pt12 -1.404 -69 Cu13Pt11 -1.102 -70 Cu21Pt3 -0.978 -71 Cu7Pt17 -1.359 -72 Cu3Pt21 -0.770 -73 Cu15Pt9 -0.994 -74 Cu8Pt16 -0.859 -75 Cu5Pt19 -0.928 -76 Cu22Pt2 -0.433 -77 Cu9Pt15 -1.408 -78 Cu9Pt15 -1.763 -79 Cu5Pt19 -1.252 -80 Cu11Pt13 -1.881 -81 Cu23Pt -0.309 -82 Cu6Pt18 -1.447 -83 Cu14Pt10 -0.965 -84 Cu9Pt15 -1.532 -85 Cu10Pt14 -1.715 -86 Cu5Pt19 -1.049 -87 Cu20Pt4 -1.124 -88 Cu7Pt17 -1.434 -89 Cu4Pt20 -0.798 -90 Cu7Pt17 -1.611 -91 Cu4Pt20 -0.848 -92 Cu9Pt15 -1.404 -93 Cu16Pt8 -1.771 -94 Cu17Pt7 -1.317 -95 Cu12Pt12 -1.412 -96 Cu6Pt18 -1.456 -97 Cu14Pt10 -2.158 -98 Cu13Pt11 -1.531 -99 Cu15Pt9 -2.019 -100 Cu11Pt13 -1.824 -101 Cu21Pt3 -0.888 -102 Cu21Pt3 -0.883 -103 Cu22Pt2 -0.560 -104 Cu11Pt13 -1.937 -105 Cu20Pt4 -1.053 -106 Cu10Pt14 -1.276 -107 Cu12Pt12 -1.987 -108 Cu14Pt10 -2.081 -109 Cu9Pt15 -1.498 -110 Cu17Pt7 -1.759 -111 Cu18Pt6 -1.384 -112 Cu6Pt18 -0.737 -113 Cu7Pt17 -1.541 -114 Cu10Pt14 -2.000 -115 Cu20Pt4 -0.674 -116 Cu19Pt5 -1.244 -117 Cu21Pt3 -0.798 -118 Cu10Pt14 -1.876 -119 Cu14Pt10 -1.999 -120 Cu11Pt13 -1.511 -121 Cu14Pt10 -1.442 -122 Cu15Pt9 -1.719 -123 Cu9Pt15 -1.444 -124 Cu11Pt13 -1.866 -125 Cu10Pt14 -1.652 -126 Cu18Pt6 -1.597 -127 Cu12Pt12 -1.686 -128 Cu7Pt17 -1.336 -129 Cu11Pt13 -1.688 -130 Cu7Pt17 -1.513 -131 Cu15Pt9 -1.077 -132 Cu19Pt5 -1.385 -133 Cu16Pt8 -0.622 -134 Cu10Pt14 -2.040 -135 Cu3Pt21 -0.667 -136 Cu12Pt12 -1.854 +2 Cu2Pt22 -0.623 +3 Cu6Pt18 -1.361 +4 Cu3Pt21 -0.935 +5 Cu4Pt20 -0.991 +6 Cu21Pt3 -0.851 +7 Cu18Pt6 -1.401 +8 Cu2Pt22 -0.565 +9 Cu17Pt7 -1.408 +10 Cu8Pt16 -1.426 +11 Cu10Pt14 -1.875 +12 Cu3Pt21 -0.684 +13 Cu23Pt -0.309 +14 Cu16Pt8 -1.610 +15 CuPt23 -0.224 +16 Cu15Pt9 -1.986 +17 Cu2Pt22 -0.545 +18 Cu23Pt -0.359 +19 Cu19Pt5 -1.203 +20 Cu15Pt9 -1.902 +21 Cu20Pt4 -0.871 +22 Cu18Pt6 -1.386 +23 Cu14Pt10 -1.902 +24 Cu16Pt8 -1.647 +25 Cu5Pt19 -0.802 +26 Cu2Pt22 -0.545 +27 Cu16Pt8 -1.424 +28 Cu19Pt5 -1.231 +29 Cu16Pt8 -1.334 +30 Cu6Pt18 -1.280 +31 Cu21Pt3 -0.527 +32 Cu7Pt17 -1.122 +33 Cu20Pt4 -0.891 +34 Cu6Pt18 -1.207 +35 Cu5Pt19 -0.920 +36 Cu4Pt20 -0.901 +37 Cu22Pt2 -0.689 +38 Cu17Pt7 -1.558 +39 Cu12Pt12 -1.886 +40 Cu11Pt13 -2.033 +41 Cu19Pt5 -1.319 +42 Cu23Pt -0.359 +43 Cu4Pt20 -0.960 +44 Cu22Pt2 -0.565 +45 Cu20Pt4 -1.009 +46 Cu7Pt17 -1.630 +47 Cu21Pt3 -0.854 +48 Cu9Pt15 -1.597 +49 Cu15Pt9 -1.637 +50 Cu22Pt2 -0.626 +51 Cu22Pt2 -0.521 +52 Cu18Pt6 -0.962 +53 Cu12Pt12 -1.895 +54 Cu17Pt7 -1.355 +55 Cu15Pt9 -1.820 +56 Cu4Pt20 -1.080 +57 Cu8Pt16 -1.516 +58 Cu11Pt13 -1.728 +59 Cu16Pt8 -1.322 +60 Cu18Pt6 -1.382 +61 Cu17Pt7 -1.195 +62 Cu8Pt16 -1.539 +63 Cu4Pt20 -0.508 +64 Cu14Pt10 -1.702 +65 Cu16Pt8 -1.415 +66 Cu12Pt12 -1.924 +67 Cu8Pt16 -1.406 +68 Cu22Pt2 -0.521 +69 Cu7Pt17 -1.112 +70 Cu10Pt14 -0.544 +71 Cu8Pt16 -0.478 +72 Cu18Pt6 -1.471 +73 Cu18Pt6 -1.520 +74 Cu11Pt13 -1.850 +75 Cu5Pt19 -1.103 +76 Cu21Pt3 -0.850 +77 Cu10Pt14 -1.728 +78 Cu10Pt14 -0.703 +79 Cu3Pt21 -0.872 +80 Cu8Pt16 -1.623 +81 Cu4Pt20 -0.877 +82 Cu17Pt7 -1.577 +83 Cu16Pt8 -0.621 +84 Cu10Pt14 -1.385 +85 CuPt23 -0.224 +86 Cu13Pt11 -1.828 +87 Cu22Pt2 -0.624 +88 Cu6Pt18 -0.795 +89 Cu21Pt3 -1.007 +90 Cu18Pt6 -1.401 +91 Cu15Pt9 -1.193 +92 Cu22Pt2 -0.676 +93 Cu7Pt17 -1.074 +94 Cu18Pt6 -1.375 +95 Cu20Pt4 -1.222 +96 Cu3Pt21 -0.894 +97 Cu17Pt7 -1.683 +98 Cu2Pt22 -0.570 +99 Cu15Pt9 -1.973 +100 Cu13Pt11 -2.087 +101 Cu22Pt2 -0.689 +102 Cu14Pt10 -1.449 +103 Cu22Pt2 -0.689 +104 Cu15Pt9 -1.321 +105 Cu11Pt13 -1.753 +106 Cu13Pt11 -2.053 +107 Cu11Pt13 -1.575 +108 Cu10Pt14 -1.847 +109 Cu5Pt19 -0.965 +110 Cu13Pt11 -1.220 +111 Cu10Pt14 -0.884 +112 Cu17Pt7 -1.733 +113 Cu9Pt15 -1.812 +114 Cu14Pt10 -1.749 +115 Cu8Pt16 -0.989 +116 Cu15Pt9 -1.849 +117 Cu11Pt13 -1.822 +118 Cu22Pt2 -0.626 +119 Cu5Pt19 -1.169 +120 Cu9Pt15 -1.643 +121 Cu16Pt8 -1.387 +122 Cu18Pt6 -0.970 +123 Cu22Pt2 -0.409 +124 Cu11Pt13 -1.386 +125 Cu9Pt15 -1.683 +126 Cu14Pt10 -1.418 +127 Cu19Pt5 -1.412 +128 Cu17Pt7 -1.332 +129 Cu9Pt15 -1.410 +130 Cu13Pt11 -1.970 +131 Cu9Pt15 -1.553 +132 Cu13Pt11 -2.159 +133 Cu18Pt6 -1.083 +134 Cu12Pt12 -1.017 +135 Cu5Pt19 -1.140 +136 Cu22Pt2 -0.626 137 Cu19Pt5 -1.149 -138 Cu23Pt -0.309 -139 Cu22Pt2 -0.676 -140 Cu19Pt5 -1.451 -141 Cu10Pt14 -1.930 -142 Cu21Pt3 -0.895 -143 Cu22Pt2 -0.689 -144 Cu14Pt10 -2.119 -145 Cu21Pt3 -0.850 -146 Cu19Pt5 -1.363 -147 Cu7Pt17 -1.611 -148 Cu19Pt5 -1.071 -149 Cu16Pt8 -1.740 -150 Cu2Pt22 -0.501 -151 Cu8Pt16 -1.602 -152 Cu14Pt10 -1.959 -153 Cu24 0.000 -154 Cu16Pt8 -1.618 -155 Cu10Pt14 -1.948 -156 Cu9Pt15 -1.690 -157 Cu2Pt22 -0.577 -158 Cu5Pt19 -1.070 -159 Cu17Pt7 -1.752 -160 Cu11Pt13 -1.745 -161 Cu11Pt13 -0.922 -162 Cu20Pt4 -1.220 -163 Cu4Pt20 -0.823 -164 Cu19Pt5 -1.202 -165 Cu11Pt13 -1.674 -166 Cu14Pt10 -1.874 -167 Cu21Pt3 -0.850 -168 Cu13Pt11 -2.101 -169 Cu6Pt18 -1.055 -170 Cu9Pt15 -1.652 -171 Cu12Pt12 -0.920 -172 Cu5Pt19 -1.347 -173 Cu7Pt17 -1.498 -174 Cu12Pt12 -1.659 -175 Cu8Pt16 -1.530 -176 Cu23Pt -0.309 -177 Cu12Pt12 -1.885 -178 Cu8Pt16 -1.399 -179 Cu19Pt5 -1.453 -180 Cu3Pt21 -0.606 -181 Cu6Pt18 -1.411 -182 Cu11Pt13 -1.514 -183 Cu10Pt14 -1.842 -184 Cu11Pt13 -1.703 -185 Cu13Pt11 -1.208 -186 Cu5Pt19 -1.100 -187 Cu23Pt -0.309 -188 Cu21Pt3 -0.734 -189 CuPt23 -0.224 -190 Cu2Pt22 -0.709 -191 Cu12Pt12 -2.088 -192 Cu14Pt10 -1.574 -193 Cu20Pt4 -1.204 -194 Cu23Pt -0.309 -195 Cu17Pt7 -1.791 -196 Cu14Pt10 -0.882 -197 Cu22Pt2 -0.521 -198 Cu4Pt20 -1.039 -199 Cu9Pt15 -1.649 -200 Cu2Pt22 -0.623 -201 Cu10Pt14 -1.858 -202 Cu23Pt -0.359 -203 Cu19Pt5 -1.032 -204 Cu2Pt22 -0.447 -205 Cu4Pt20 -1.140 -206 Cu3Pt21 -0.822 -207 Cu6Pt18 -1.340 -208 Cu13Pt11 -1.855 -209 Cu10Pt14 -1.957 -210 Cu15Pt9 -1.333 -211 Cu8Pt16 -0.675 -212 Cu4Pt20 -0.989 -213 Cu15Pt9 -1.857 -214 Cu4Pt20 -1.065 -215 Cu2Pt22 -0.577 -216 Cu17Pt7 -0.942 -217 Cu10Pt14 -1.727 -218 Cu6Pt18 -1.473 -219 Cu7Pt17 -1.525 -220 Cu8Pt16 -1.234 -221 Cu10Pt14 -1.616 -222 Pt24 0.000 -223 Cu15Pt9 -1.356 -224 Cu7Pt17 -1.566 -225 Cu8Pt16 -1.751 -226 Cu9Pt15 -1.851 -227 Cu8Pt16 -1.845 -228 Cu9Pt15 -1.481 -229 Cu19Pt5 -1.251 -230 Cu11Pt13 -2.158 -231 Cu9Pt15 -1.927 -232 Cu14Pt10 -1.493 -233 Cu17Pt7 -1.548 -234 Cu16Pt8 -1.525 -235 Cu23Pt -0.309 -236 Cu10Pt14 -1.937 -237 Cu14Pt10 -2.047 -238 Cu20Pt4 -1.161 -239 Cu3Pt21 -0.872 -240 Cu7Pt17 -1.550 -241 Cu22Pt2 -0.612 -242 Cu5Pt19 -0.990 -243 Cu4Pt20 -0.793 -244 Cu23Pt -0.309 -245 Cu8Pt16 -1.845 -246 Cu20Pt4 -1.106 -247 Cu9Pt15 -1.578 -248 Cu9Pt15 -1.702 -249 Cu9Pt15 -1.188 -250 Cu19Pt5 -1.377 -251 Cu10Pt14 -1.903 -252 Cu2Pt22 -0.541 -253 Cu2Pt22 -0.501 -254 Cu20Pt4 -1.223 -255 Cu16Pt8 -1.753 -256 Cu18Pt6 -1.513 -257 Cu7Pt17 -0.623 -258 Cu11Pt13 -1.959 -259 Cu11Pt13 -1.632 -260 Cu2Pt22 -0.709 -261 Cu18Pt6 -1.483 -262 Cu7Pt17 -1.732 -263 Cu2Pt22 -0.445 -264 Cu3Pt21 -0.894 -265 Cu3Pt21 -0.850 -266 Cu17Pt7 -1.842 -267 Cu23Pt -0.359 -268 Cu12Pt12 -1.552 -269 Cu16Pt8 -1.930 -270 Cu10Pt14 -1.687 -271 Cu16Pt8 -1.593 -272 Cu5Pt19 -0.548 -273 Cu4Pt20 -1.052 -274 Cu10Pt14 -1.089 -275 Cu5Pt19 -1.226 -276 Cu11Pt13 -1.797 -277 Cu11Pt13 -1.674 -278 Cu16Pt8 -1.749 -279 Cu14Pt10 -1.907 -280 Cu15Pt9 -1.403 -281 Cu10Pt14 -1.679 -282 Cu16Pt8 -1.824 -283 Cu8Pt16 -1.803 -284 Cu8Pt16 -1.517 -285 Cu18Pt6 -1.400 -286 Cu2Pt22 -0.623 -287 Cu6Pt18 -1.456 -288 Cu15Pt9 -1.637 -289 Cu12Pt12 -1.248 -290 Cu19Pt5 -1.455 -291 Cu17Pt7 -0.974 -292 Cu16Pt8 -1.971 -293 Cu21Pt3 -0.852 -294 Cu19Pt5 -1.329 -295 Cu12Pt12 -2.117 -296 Cu22Pt2 -0.627 -297 Cu18Pt6 -1.180 -298 Cu19Pt5 -1.195 -299 Cu17Pt7 -1.665 -300 Cu14Pt10 -1.448 -301 Cu22Pt2 -0.689 -302 CuPt23 -0.224 -303 Cu20Pt4 -1.120 -304 Cu16Pt8 -1.917 -305 Cu18Pt6 -1.240 -306 Cu9Pt15 -1.195 -307 Cu4Pt20 -1.122 -308 Cu5Pt19 -0.864 -309 CuPt23 -0.224 -310 Cu21Pt3 -0.834 -311 Cu14Pt10 -1.959 -312 Cu11Pt13 -1.948 -313 Cu14Pt10 -2.181 -314 Cu21Pt3 -0.802 -315 Cu11Pt13 -1.908 -316 Cu9Pt15 -1.435 -317 Cu12Pt12 -1.644 -318 Cu3Pt21 -0.523 -319 Cu15Pt9 -1.536 -320 Cu15Pt9 -2.106 -321 Cu13Pt11 -1.573 -322 Cu16Pt8 -1.547 -323 Cu16Pt8 -1.837 -324 Cu7Pt17 -1.566 -325 Cu14Pt10 -1.889 -326 Cu20Pt4 -1.197 -327 Cu14Pt10 -2.004 -328 Cu21Pt3 -0.981 -329 Cu2Pt22 -0.623 -330 Cu14Pt10 -1.890 -331 Cu11Pt13 -2.059 -332 Cu5Pt19 -1.241 -333 Cu13Pt11 -1.467 -334 Cu11Pt13 -2.154 -335 Cu15Pt9 -2.096 -336 Cu16Pt8 -1.593 -337 Cu10Pt14 -2.103 -338 Cu15Pt9 -1.442 -339 Cu19Pt5 -1.072 -340 Cu14Pt10 -2.000 -341 Cu18Pt6 -1.636 -342 Cu21Pt3 -0.804 -343 Cu16Pt8 -1.476 -344 Cu8Pt16 -1.641 -345 Cu15Pt9 -1.953 -346 Cu13Pt11 -1.501 -347 Cu3Pt21 -0.889 -348 Cu19Pt5 -1.337 -349 Cu4Pt20 -1.074 -350 Cu8Pt16 -1.562 -351 Cu11Pt13 -1.567 -352 Cu11Pt13 -1.044 -353 Cu19Pt5 -1.267 -354 Cu12Pt12 -0.877 -355 Cu19Pt5 -1.327 -356 Cu11Pt13 -1.893 -357 Cu9Pt15 -2.039 -358 Cu4Pt20 -1.191 -359 Cu16Pt8 -1.834 -360 Cu14Pt10 -1.549 -361 Cu13Pt11 -1.943 -362 Cu18Pt6 -1.534 -363 Cu19Pt5 -1.374 -364 Cu9Pt15 -1.791 -365 Cu9Pt15 -1.426 -366 Cu20Pt4 -1.006 -367 Cu12Pt12 -1.990 -368 Cu14Pt10 -1.199 -369 Cu13Pt11 -2.145 -370 Cu15Pt9 -1.500 -371 Cu17Pt7 -1.779 -372 Cu9Pt15 -1.119 -373 Cu10Pt14 -1.830 -374 Cu12Pt12 -1.239 -375 Cu11Pt13 -0.363 -376 Cu11Pt13 -1.046 -377 Cu8Pt16 -1.641 -378 Cu11Pt13 -1.586 -379 Cu14Pt10 -1.229 -380 Cu9Pt15 -1.759 -381 Cu11Pt13 -1.704 -382 Cu8Pt16 -1.867 -383 Cu8Pt16 -1.848 -384 Cu12Pt12 -1.976 -385 Cu16Pt8 -1.879 -386 Cu18Pt6 -1.348 -387 Cu20Pt4 -1.001 -388 Cu13Pt11 -1.601 -389 Cu8Pt16 -1.797 -390 Cu7Pt17 -1.797 -391 Cu15Pt9 -2.030 -392 Cu8Pt16 -1.587 -393 Cu7Pt17 -1.552 -394 Cu11Pt13 -1.815 -395 Cu12Pt12 -1.470 -396 Cu21Pt3 -0.732 -397 Cu14Pt10 -2.096 -398 Cu20Pt4 -1.072 -399 Cu20Pt4 -0.854 -400 Cu17Pt7 -1.509 -401 Cu16Pt8 -1.836 -402 Cu18Pt6 -1.606 -403 Cu8Pt16 -1.692 -404 Cu15Pt9 -1.713 -405 Cu4Pt20 -0.975 -406 Cu10Pt14 -1.756 -407 Cu11Pt13 -0.844 -408 Cu21Pt3 -1.007 -409 Cu11Pt13 -1.861 -410 Cu8Pt16 -1.811 -411 Cu19Pt5 -1.339 -412 Cu13Pt11 -1.427 -413 Cu6Pt18 -1.038 -414 Cu8Pt16 -0.896 -415 Cu10Pt14 -1.768 -416 Cu6Pt18 -1.048 -417 Cu21Pt3 -1.007 -418 Cu3Pt21 -0.946 -419 Cu14Pt10 -2.003 -420 Cu16Pt8 -1.872 -421 CuPt23 -0.224 -422 Cu4Pt20 -1.079 -423 Cu11Pt13 -2.023 -424 Cu9Pt15 -1.786 -425 Cu23Pt -0.309 -426 Cu4Pt20 -1.129 -427 Cu9Pt15 -1.137 -428 Cu19Pt5 -1.294 -429 Cu15Pt9 -2.015 -430 Cu6Pt18 -1.546 -431 Cu16Pt8 -1.547 -432 Cu6Pt18 -0.957 -433 Cu4Pt20 -0.508 -434 Cu9Pt15 -2.014 -435 Cu9Pt15 -1.803 -436 Cu18Pt6 -1.552 -437 Cu10Pt14 -1.950 -438 Cu16Pt8 -1.755 -439 Cu21Pt3 -1.007 -440 Cu7Pt17 -1.728 -441 Cu9Pt15 -2.042 -442 Cu21Pt3 -1.014 -443 Cu20Pt4 -1.223 -444 Cu16Pt8 -0.716 -445 Cu21Pt3 -0.732 -446 Cu14Pt10 -1.866 -447 Cu13Pt11 -2.055 -448 Cu18Pt6 -1.422 -449 Cu14Pt10 -1.832 -450 Cu4Pt20 -1.113 -451 Cu18Pt6 -1.439 -452 Cu6Pt18 -1.303 -453 Cu16Pt8 -1.715 -454 Cu20Pt4 -1.148 -455 Cu14Pt10 -2.022 -456 Cu12Pt12 -2.045 -457 Cu11Pt13 -1.737 -458 Cu21Pt3 -0.816 -459 Pt24 0.000 -460 Cu17Pt7 -1.383 -461 Cu14Pt10 -1.550 -462 Cu12Pt12 -1.313 -463 Cu14Pt10 -0.941 -464 Cu22Pt2 -0.565 -465 Cu15Pt9 -1.770 -466 Cu10Pt14 -1.994 -467 Cu2Pt22 -0.449 -468 Cu19Pt5 -1.372 -469 Cu13Pt11 -2.133 -470 Cu6Pt18 -1.082 -471 Cu18Pt6 -1.401 -472 Cu16Pt8 -1.742 -473 Cu2Pt22 -0.501 -474 Cu6Pt18 -0.845 -475 Cu20Pt4 -1.290 -476 Cu23Pt -0.309 -477 Cu7Pt17 -1.493 -478 Cu8Pt16 -1.353 -479 Cu21Pt3 -1.056 -480 Cu17Pt7 -1.837 -481 Cu5Pt19 -1.273 -482 Cu21Pt3 -0.791 -483 Cu21Pt3 -0.895 -484 Cu12Pt12 -1.671 -485 Cu7Pt17 -1.350 -486 Cu16Pt8 -1.905 -487 Cu7Pt17 -1.618 -488 Cu9Pt15 -1.771 -489 Cu4Pt20 -1.052 -490 Cu15Pt9 -1.680 -491 Cu3Pt21 -0.735 -492 Cu23Pt -0.359 -493 Cu12Pt12 -1.289 -494 Cu6Pt18 -0.776 -495 Cu7Pt17 -1.601 -496 Cu18Pt6 -1.074 -497 Cu11Pt13 -2.147 -498 Cu9Pt15 -1.330 -499 Cu23Pt -0.309 -500 Cu14Pt10 -1.474 -501 Cu20Pt4 -1.193 -502 Cu21Pt3 -0.933 -503 Cu7Pt17 -1.463 -504 Cu21Pt3 -0.993 -505 Cu11Pt13 -2.027 -506 Cu7Pt17 -1.353 -507 Cu10Pt14 -1.966 -508 Cu23Pt -0.309 -509 Cu3Pt21 -0.606 -510 Cu16Pt8 -1.862 -511 Cu19Pt5 -1.099 -512 Cu9Pt15 -1.988 -513 Cu14Pt10 -1.788 -514 Cu13Pt11 -1.188 -515 Cu13Pt11 -2.113 -516 Cu6Pt18 -1.330 -517 Cu11Pt13 -2.133 +138 Cu15Pt9 -0.400 +139 Cu5Pt19 -0.548 +140 Cu19Pt5 -1.393 +141 Cu4Pt20 -1.081 +142 Cu9Pt15 -1.605 +143 Cu13Pt11 -1.761 +144 Cu3Pt21 -0.791 +145 Cu15Pt9 -1.864 +146 Cu20Pt4 -0.740 +147 Cu11Pt13 -1.493 +148 Cu7Pt17 -1.374 +149 Cu5Pt19 -1.333 +150 Cu3Pt21 -0.894 +151 Cu7Pt17 -1.538 +152 Cu13Pt11 -1.861 +153 Cu13Pt11 -1.740 +154 Cu9Pt15 -1.820 +155 Cu5Pt19 -0.647 +156 Cu10Pt14 -1.061 +157 Cu14Pt10 -1.985 +158 Cu7Pt17 -1.558 +159 Cu20Pt4 -1.104 +160 Cu11Pt13 -2.068 +161 Cu2Pt22 -0.709 +162 Cu5Pt19 -1.242 +163 Cu14Pt10 -1.801 +164 Cu14Pt10 -1.882 +165 Cu8Pt16 -1.851 +166 Cu12Pt12 -1.778 +167 Cu13Pt11 -1.931 +168 Cu19Pt5 -0.940 +169 Cu4Pt20 -0.973 +170 Cu13Pt11 -1.732 +171 Cu13Pt11 -1.833 +172 Cu12Pt12 -1.795 +173 Cu11Pt13 -1.152 +174 Cu14Pt10 -1.709 +175 Cu16Pt8 -1.788 +176 Cu19Pt5 -1.508 +177 Cu4Pt20 -1.122 +178 Cu13Pt11 -1.486 +179 Cu6Pt18 -0.790 +180 Cu16Pt8 -1.458 +181 Cu6Pt18 -1.253 +182 Cu6Pt18 -1.352 +183 Cu12Pt12 -1.558 +184 Cu5Pt19 -1.109 +185 Cu13Pt11 -1.888 +186 Cu11Pt13 -1.566 +187 Cu11Pt13 -1.777 +188 Cu10Pt14 -1.506 +189 Cu6Pt18 -1.375 +190 Cu10Pt14 -1.890 +191 Cu4Pt20 -0.750 +192 Cu8Pt16 -1.597 +193 Cu12Pt12 -2.149 +194 Cu9Pt15 -1.213 +195 Cu12Pt12 -2.124 +196 Cu9Pt15 -1.853 +197 Cu12Pt12 -1.987 +198 Cu4Pt20 -1.021 +199 Cu12Pt12 -1.663 +200 Cu23Pt -0.309 +201 Cu6Pt18 -1.322 +202 Cu3Pt21 -0.894 +203 Cu6Pt18 -1.356 +204 Cu13Pt11 -1.845 +205 Cu11Pt13 -1.974 +206 Cu6Pt18 -1.336 +207 Cu11Pt13 -0.957 +208 Cu16Pt8 -1.781 +209 Cu14Pt10 -1.949 +210 Cu19Pt5 -1.453 +211 Cu12Pt12 -1.780 +212 Cu8Pt16 -1.476 +213 Cu10Pt14 -1.633 +214 Cu11Pt13 -0.515 +215 Cu11Pt13 -1.488 +216 Cu8Pt16 -1.851 +217 CuPt23 -0.336 +218 Cu12Pt12 -1.963 +219 Cu13Pt11 -1.873 +220 Cu14Pt10 -2.044 +221 Cu13Pt11 -1.667 +222 Cu11Pt13 -2.119 +223 Cu14Pt10 -0.816 +224 Cu16Pt8 -0.843 +225 Cu7Pt17 -1.543 +226 Cu14Pt10 -1.845 +227 Cu12Pt12 -2.121 +228 Cu10Pt14 -1.862 +229 Cu19Pt5 -0.927 +230 Cu22Pt2 -0.521 +231 Cu13Pt11 -1.869 +232 Cu6Pt18 -1.039 +233 Cu7Pt17 -1.680 +234 Cu10Pt14 -1.691 +235 Cu17Pt7 -1.664 +236 Cu21Pt3 -0.787 +237 Cu14Pt10 -1.867 +238 Cu15Pt9 -1.736 +239 Cu14Pt10 -2.178 +240 Cu8Pt16 -1.731 +241 Cu7Pt17 -1.361 +242 Cu7Pt17 -1.301 +243 Cu14Pt10 -1.581 +244 Cu12Pt12 -2.124 +245 Cu17Pt7 -1.643 +246 Cu18Pt6 -1.501 +247 Cu7Pt17 -1.441 +248 Cu2Pt22 -0.501 +249 Cu10Pt14 -2.055 +250 Cu16Pt8 -1.476 +251 Cu14Pt10 -2.017 +252 Cu18Pt6 -1.639 +253 Cu4Pt20 -0.994 +254 Cu18Pt6 -1.686 +255 Cu12Pt12 -2.018 +256 Cu11Pt13 -1.239 +257 Cu20Pt4 -1.087 +258 Cu21Pt3 -1.060 +259 Cu5Pt19 -1.008 +260 Cu7Pt17 -0.688 +261 Cu9Pt15 -1.236 +262 Cu3Pt21 -0.607 +263 Cu19Pt5 -1.147 +264 Cu23Pt -0.309 +265 Cu13Pt11 -2.019 +266 Cu3Pt21 -0.894 +267 Cu21Pt3 -0.852 +268 Cu23Pt -0.309 +269 Cu13Pt11 -2.162 +270 Cu3Pt21 -0.746 +271 Cu5Pt19 -1.100 +272 Cu2Pt22 -0.444 +273 Cu12Pt12 -2.091 +274 Cu5Pt19 -1.081 +275 Cu18Pt6 -1.320 +276 Cu13Pt11 -2.147 +277 Cu11Pt13 -2.047 +278 Cu9Pt15 -1.859 +279 Cu18Pt6 -1.557 +280 Cu20Pt4 -1.225 +281 Cu14Pt10 -1.863 +282 Cu5Pt19 -0.973 +283 Cu13Pt11 -2.007 +284 Cu17Pt7 -1.842 +285 Cu18Pt6 -1.276 +286 Cu18Pt6 -1.099 +287 Cu8Pt16 -1.695 +288 Cu7Pt17 -1.705 +289 Cu14Pt10 -1.939 +290 Cu15Pt9 -1.869 +291 Cu20Pt4 -1.197 +292 Cu16Pt8 -1.721 +293 Cu6Pt18 -1.423 +294 Cu20Pt4 -1.069 +295 Cu6Pt18 -1.367 +296 Cu11Pt13 -0.990 +297 Cu12Pt12 -1.516 +298 Cu8Pt16 -1.829 +299 Cu9Pt15 -1.759 +300 Cu5Pt19 -0.972 +301 Cu15Pt9 -1.852 +302 Cu6Pt18 -1.235 +303 Cu19Pt5 -1.358 +304 Cu16Pt8 -1.489 +305 Cu17Pt7 -1.102 +306 Cu8Pt16 -1.008 +307 Cu4Pt20 -0.549 +308 Cu12Pt12 -1.473 +309 Cu18Pt6 -1.680 +310 Cu13Pt11 -1.692 +311 Cu13Pt11 -1.688 +312 Cu4Pt20 -1.081 +313 Cu18Pt6 -1.649 +314 Cu3Pt21 -0.935 +315 Cu3Pt21 -0.743 +316 Cu14Pt10 -1.646 +317 Cu18Pt6 -1.309 +318 Cu13Pt11 -1.374 +319 CuPt23 -0.336 +320 Cu22Pt2 -0.689 +321 Cu4Pt20 -0.928 +322 Cu8Pt16 -1.778 +323 Cu23Pt -0.359 +324 Cu16Pt8 -1.489 +325 Cu9Pt15 -1.866 +326 Cu17Pt7 -1.388 +327 Cu11Pt13 -1.892 +328 Cu13Pt11 -1.930 +329 Cu20Pt4 -0.740 +330 Cu2Pt22 -0.711 +331 Cu14Pt10 -0.509 +332 Cu16Pt8 -1.466 +333 Cu22Pt2 -0.521 +334 Cu9Pt15 -1.783 +335 Cu5Pt19 -1.099 +336 Cu16Pt8 -1.594 +337 Cu2Pt22 -0.501 +338 Cu6Pt18 -1.419 +339 Cu15Pt9 -1.523 +340 Cu10Pt14 -1.826 +341 Cu8Pt16 -1.198 +342 Cu8Pt16 -1.795 +343 Cu15Pt9 -1.640 +344 Cu3Pt21 -0.767 +345 Cu10Pt14 -2.009 +346 Cu8Pt16 -1.655 +347 Cu23Pt -0.309 +348 Cu21Pt3 -0.779 +349 Cu20Pt4 -1.131 +350 Cu2Pt22 -0.545 +351 Cu14Pt10 -0.986 +352 Cu4Pt20 -1.083 +353 Cu20Pt4 -1.208 +354 Cu16Pt8 -0.877 +355 Cu18Pt6 -1.146 +356 Cu23Pt -0.359 +357 Cu10Pt14 -1.224 +358 Cu10Pt14 -1.840 +359 Cu4Pt20 -0.801 +360 Cu7Pt17 -1.577 +361 Cu15Pt9 -1.645 +362 Cu5Pt19 -1.046 +363 Cu22Pt2 -0.753 +364 Cu9Pt15 -2.083 +365 Cu22Pt2 -0.624 +366 Cu22Pt2 -0.624 +367 Cu20Pt4 -1.197 +368 Cu17Pt7 -1.607 +369 Cu5Pt19 -1.357 +370 Cu15Pt9 -1.832 +371 Cu7Pt17 -1.202 +372 Cu12Pt12 -1.760 +373 Cu15Pt9 -2.044 +374 Cu19Pt5 -1.138 +375 Cu4Pt20 -0.589 +376 Cu13Pt11 -1.035 +377 Cu18Pt6 -1.391 +378 Cu8Pt16 -1.458 +379 Cu19Pt5 -1.448 +380 Cu22Pt2 -0.753 +381 Cu21Pt3 -0.513 +382 Cu8Pt16 -1.755 +383 Cu9Pt15 -1.928 +384 Cu7Pt17 -1.551 +385 Cu18Pt6 -1.382 +386 Cu21Pt3 -0.971 +387 Cu23Pt -0.309 +388 Cu14Pt10 -1.332 +389 Cu13Pt11 -2.162 +390 Cu8Pt16 -1.566 +391 Cu14Pt10 -1.965 +392 Cu10Pt14 -1.995 +393 Cu7Pt17 -1.790 +394 Cu8Pt16 -1.705 +395 Cu5Pt19 -0.923 +396 Cu5Pt19 -1.016 +397 Cu20Pt4 -1.197 +398 CuPt23 -0.336 +399 Cu5Pt19 -1.261 +400 Cu19Pt5 -1.268 +401 Cu15Pt9 -1.844 +402 Cu16Pt8 -1.684 +403 Cu17Pt7 -1.887 +404 Cu16Pt8 -1.209 +405 Cu8Pt16 -1.830 +406 Cu17Pt7 -1.827 +407 Cu9Pt15 -1.757 +408 Cu7Pt17 -1.693 +409 Cu2Pt22 -0.577 +410 Cu9Pt15 -1.143 +411 Cu9Pt15 -1.844 +412 Cu14Pt10 -1.917 +413 Cu3Pt21 -0.894 +414 CuPt23 -0.336 +415 Cu17Pt7 -1.532 +416 Cu10Pt14 -1.881 +417 Cu22Pt2 -0.521 +418 Cu3Pt21 -0.896 +419 Cu3Pt21 -0.742 +420 Cu16Pt8 -1.526 +421 Cu5Pt19 -1.249 +422 Cu10Pt14 -1.626 +423 Cu11Pt13 -2.148 +424 Cu9Pt15 -1.103 +425 Cu16Pt8 -1.611 +426 Cu21Pt3 -0.802 +427 Cu23Pt -0.309 +428 Cu15Pt9 -1.014 +429 Cu11Pt13 -1.735 +430 Cu21Pt3 -0.959 +431 Cu21Pt3 -1.060 +432 Cu19Pt5 -1.510 +433 Cu10Pt14 -1.758 +434 Cu18Pt6 -1.391 +435 Cu11Pt13 -0.828 +436 Cu6Pt18 -1.131 +437 Cu13Pt11 -1.934 +438 Cu7Pt17 -1.403 +439 Cu6Pt18 -1.247 +440 Cu19Pt5 -1.501 +441 Cu15Pt9 -1.986 +442 Cu14Pt10 -2.041 +443 Cu3Pt21 -0.643 +444 Cu15Pt9 -1.742 +445 Cu18Pt6 -1.400 +446 Cu12Pt12 -2.085 +447 Cu16Pt8 -1.851 +448 Cu3Pt21 -0.894 +449 Cu11Pt13 -1.818 +450 Cu11Pt13 -2.030 +451 Cu19Pt5 -1.264 +452 Cu17Pt7 -1.609 +453 Cu13Pt11 -1.900 +454 Cu20Pt4 -1.024 +455 Cu14Pt10 -1.848 +456 Cu6Pt18 -1.299 +457 Cu22Pt2 -0.521 +458 CuPt23 -0.224 +459 Cu9Pt15 -2.031 +460 Cu14Pt10 -2.027 +461 Cu12Pt12 -2.007 +462 Cu11Pt13 -1.990 +463 Cu10Pt14 -1.820 +464 Cu13Pt11 -1.894 +465 Cu20Pt4 -1.208 +466 Cu13Pt11 -1.687 +467 Cu23Pt -0.309 +468 Cu21Pt3 -0.933 +469 Cu15Pt9 -1.664 +470 Cu12Pt12 -0.972 +471 Cu7Pt17 -1.523 +472 Cu20Pt4 -1.213 +473 Cu7Pt17 -1.755 +474 Cu9Pt15 -2.025 +475 Cu13Pt11 -2.162 +476 Cu16Pt8 -1.898 +477 Cu3Pt21 -0.935 +478 Cu7Pt17 -1.595 +479 Cu12Pt12 -1.587 +480 Cu21Pt3 -0.724 +481 Cu5Pt19 -1.016 +482 Cu4Pt20 -1.132 +483 Cu15Pt9 -0.894 +484 Cu16Pt8 -1.806 +485 Cu3Pt21 -0.932 +486 Cu9Pt15 -1.156 +487 Cu14Pt10 -2.124 +488 Cu14Pt10 -1.833 +489 Cu16Pt8 -1.991 +490 Cu3Pt21 -0.605 +491 Cu8Pt16 -1.746 +492 Cu13Pt11 -2.028 +493 Cu15Pt9 -2.003 +494 Cu16Pt8 -1.250 +495 Cu7Pt17 -1.696 +496 Cu7Pt17 -1.466 +497 Cu12Pt12 -1.800 +498 Cu3Pt21 -0.894 +499 Cu10Pt14 -2.134 +500 Cu15Pt9 -1.151 +501 Cu2Pt22 -0.623 +502 Cu4Pt20 -1.168 +503 Cu22Pt2 -0.560 +504 Cu4Pt20 -1.054 +505 Cu8Pt16 -1.803 +506 Cu21Pt3 -0.823 +507 Cu6Pt18 -1.526 +508 Cu8Pt16 -1.645 +509 Cu13Pt11 -1.765 +510 Cu16Pt8 -1.677 +511 Cu6Pt18 -1.273 +512 Cu9Pt15 -1.539 +513 Cu15Pt9 -1.805 +514 Cu12Pt12 -1.193 +515 Cu14Pt10 -1.006 +516 Cu19Pt5 -1.421 +517 Cu23Pt -0.359 +518 Cu7Pt17 -1.011 +519 Cu13Pt11 -0.856 +520 Cu19Pt5 -1.146 +521 Cu5Pt19 -1.040 Simplices: 13 ./doc/tutorials/ga hull.png running: ./doc/tutorials/minimahopping/minimahopping.py @@ -8475,53 +8514,53 @@ running: ./doc/tutorials/neb/diffusion.py Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:59:08 3.323870* 0.2462 -BFGSLineSearch: 1[ 1] 21:59:08 3.314754* 0.0378 +BFGSLineSearch: 0[ 0] 17:55:24 3.323870* 0.2462 +BFGSLineSearch: 1[ 1] 17:55:24 3.314754* 0.0378 Step[ FC] Time Energy fmax *Force-consistent energies used in optimization. -BFGSLineSearch: 0[ 0] 21:59:08 3.320051* 0.1208 -BFGSLineSearch: 1[ 1] 21:59:08 3.316117* 0.0474 +BFGSLineSearch: 0[ 0] 17:55:24 3.320051* 0.1208 +BFGSLineSearch: 1[ 1] 17:55:24 3.316117* 0.0474 Step Time Energy fmax -BFGS: 0 21:59:08 4.219952 3.5208 -BFGS: 1 21:59:08 3.937039 2.1765 -BFGS: 2 21:59:08 3.719814 0.4351 -BFGS: 3 21:59:09 3.709652 0.2301 -BFGS: 4 21:59:09 3.708879 0.2441 -BFGS: 5 21:59:09 3.706088 0.2577 -BFGS: 6 21:59:09 3.698532 0.2134 -BFGS: 7 21:59:09 3.692121 0.2462 -BFGS: 8 21:59:09 3.692274 0.1873 -BFGS: 9 21:59:09 3.693484 0.1727 -BFGS: 10 21:59:09 3.692659 0.1514 -BFGS: 11 21:59:09 3.690809 0.0736 -BFGS: 12 21:59:10 3.690202 0.0708 -BFGS: 13 21:59:10 3.690382 0.0782 -BFGS: 14 21:59:10 3.690426 0.1034 -BFGS: 15 21:59:10 3.689890 0.0998 -BFGS: 16 21:59:10 3.689029 0.0543 -BFGS: 17 21:59:10 3.688737 0.0289 +BFGS: 0 17:55:24 4.219952 3.5208 +BFGS: 1 17:55:25 3.937039 2.1765 +BFGS: 2 17:55:25 3.719814 0.4351 +BFGS: 3 17:55:25 3.709652 0.2301 +BFGS: 4 17:55:25 3.708879 0.2441 +BFGS: 5 17:55:25 3.706088 0.2577 +BFGS: 6 17:55:25 3.698532 0.2134 +BFGS: 7 17:55:25 3.692121 0.2462 +BFGS: 8 17:55:25 3.692274 0.1873 +BFGS: 9 17:55:26 3.693484 0.1727 +BFGS: 10 17:55:26 3.692659 0.1514 +BFGS: 11 17:55:26 3.690809 0.0736 +BFGS: 12 17:55:26 3.690202 0.0708 +BFGS: 13 17:55:26 3.690382 0.0782 +BFGS: 14 17:55:26 3.690426 0.1034 +BFGS: 15 17:55:26 3.689890 0.0998 +BFGS: 16 17:55:26 3.689029 0.0543 +BFGS: 17 17:55:27 3.688737 0.0289 Step Time Energy fmax -BFGS: 0 21:59:10 3.688737 0.0289 -BFGS: 1 21:59:10 3.688734 0.0265 -BFGS: 2 21:59:11 3.688730 0.0240 -BFGS: 3 21:59:11 3.688729 0.0239 -BFGS: 4 21:59:11 3.688718 0.0122 -BFGS: 5 21:59:11 3.688718 0.0086 -BFGS: 6 21:59:11 3.688718 0.0095 -BFGS: 7 21:59:11 3.688718 0.0097 -BFGS: 8 21:59:11 3.688716 0.0097 -BFGS: 9 21:59:11 3.688714 0.0087 -BFGS: 10 21:59:11 3.688714 0.0062 -BFGS: 11 21:59:12 3.688714 0.0053 -BFGS: 12 21:59:12 3.688714 0.0053 -BFGS: 13 21:59:12 3.688714 0.0066 -BFGS: 14 21:59:12 3.688715 0.0088 -BFGS: 15 21:59:12 3.688723 0.0109 -BFGS: 16 21:59:12 3.688733 0.0157 -BFGS: 17 21:59:12 3.688732 0.0153 -BFGS: 18 21:59:12 3.688722 0.0100 -BFGS: 19 21:59:12 3.688716 0.0050 -BFGS: 20 21:59:13 3.688716 0.0034 +BFGS: 0 17:55:27 3.688737 0.0289 +BFGS: 1 17:55:27 3.688734 0.0265 +BFGS: 2 17:55:27 3.688730 0.0240 +BFGS: 3 17:55:27 3.688729 0.0239 +BFGS: 4 17:55:27 3.688718 0.0122 +BFGS: 5 17:55:27 3.688718 0.0086 +BFGS: 6 17:55:28 3.688718 0.0095 +BFGS: 7 17:55:28 3.688718 0.0097 +BFGS: 8 17:55:28 3.688716 0.0097 +BFGS: 9 17:55:28 3.688714 0.0087 +BFGS: 10 17:55:28 3.688714 0.0062 +BFGS: 11 17:55:28 3.688714 0.0053 +BFGS: 12 17:55:28 3.688714 0.0053 +BFGS: 13 17:55:29 3.688714 0.0066 +BFGS: 14 17:55:29 3.688715 0.0088 +BFGS: 15 17:55:29 3.688723 0.0109 +BFGS: 16 17:55:29 3.688733 0.0157 +BFGS: 17 17:55:29 3.688732 0.0153 +BFGS: 18 17:55:29 3.688722 0.0100 +BFGS: 19 17:55:29 3.688716 0.0050 +BFGS: 20 17:55:29 3.688716 0.0034 ./doc/tutorials/neb diffusion-I.png ./doc/tutorials/neb diffusion-T.png ./doc/tutorials/neb diffusion-F.png @@ -8530,11 +8569,11 @@ ./doc/tutorials/selfdiffusion Al110slab.png making output directory... done loading intersphinx inventory from https://wiki.fysik.dtu.dk/gpaw/objects.inv... -WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://wiki.fysik.dtu.dk/gpaw/objects.inv' not fetchable due to : HTTPSConnectionPool(host='wiki.fysik.dtu.dk', port=443): Max retries exceeded with url: /gpaw/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) loading intersphinx inventory from https://docs.python.org/3.7/objects.inv... WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3.7/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3.7/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://wiki.fysik.dtu.dk/gpaw/objects.inv' not fetchable due to : HTTPSConnectionPool(host='wiki.fysik.dtu.dk', port=443): Max retries exceeded with url: /gpaw/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +WARNING: failed to reach any of the inventories with the following issues: +intersphinx inventory 'https://docs.python.org/3.7/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3.7/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) building [mo]: targets for 0 po files that are out of date building [html]: targets for 168 source files that are out of date updating environment: [new config] 168 added, 0 changed, 0 removed @@ -9379,13 +9418,13 @@ dh_link -O--buildsystem=pybuild dh_strip_nondeterminism -O--buildsystem=pybuild Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/zh_CN/LC_MESSAGES/ag.mo - Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/de/LC_MESSAGES/ag.mo - Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/da/LC_MESSAGES/ag.mo - Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/fr/LC_MESSAGES/ag.mo Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/ru/LC_MESSAGES/ag.mo - Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/eu/LC_MESSAGES/ag.mo Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/gl/LC_MESSAGES/ag.mo + Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/fr/LC_MESSAGES/ag.mo + Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/eu/LC_MESSAGES/ag.mo Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/en_GB/LC_MESSAGES/ag.mo + Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/de/LC_MESSAGES/ag.mo + Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/da/LC_MESSAGES/ag.mo Normalized debian/python3-ase/usr/lib/python3/dist-packages/ase/gui/po/es/LC_MESSAGES/ag.mo dh_compress -O--buildsystem=pybuild dh_fixperms -O--buildsystem=pybuild @@ -9404,12 +9443,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/3273230/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3273230/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/1555491 and its subdirectories -I: Current time: Sat Feb 8 22:02:01 -12 2025 -I: pbuilder-time-stamp: 1739095321 +I: removing directory /srv/workspace/pbuilder/3273230 and its subdirectories +I: Current time: Mon Jan 8 17:58:06 +14 2024 +I: pbuilder-time-stamp: 1704686286