0s autopkgtest [16:06:31]: starting date and time: 2025-10-18 16:06:31+0000 0s autopkgtest [16:06:31]: git checkout: 508d4a25 a-v-ssh wait_for_ssh: demote "ssh connection failed" to a debug message 0s autopkgtest [16:06:31]: host juju-7f2275-prod-proposed-migration-environment-9; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.y9qfmb2w/out --timeout-copy=6000 --setup-commands 'ln -s /dev/null /etc/systemd/system/bluetooth.service; printf "http_proxy=http://squid.internal:3128\nhttps_proxy=http://squid.internal:3128\nno_proxy=127.0.0.1,127.0.1.1,localhost,localdomain,internal,login.ubuntu.com,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com,radosgw.ps5.canonical.com\n" >> /etc/environment' --apt-pocket=proposed=src:python3-defaults --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=python3-defaults/3.13.7-2 -- lxd -r lxd-armhf-10.145.243.188 lxd-armhf-10.145.243.188:autopkgtest/ubuntu/resolute/armhf 22s autopkgtest [16:06:53]: testbed dpkg architecture: armhf 24s autopkgtest [16:06:55]: testbed apt version: 3.1.6ubuntu2 27s autopkgtest [16:06:58]: @@@@@@@@@@@@@@@@@@@@ test bed setup 29s autopkgtest [16:07:00]: testbed release detected to be: None 37s autopkgtest [16:07:08]: updating testbed package index (apt update) 39s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [83.3 kB] 39s Get:2 http://ftpmaster.internal/ubuntu resolute InRelease [83.3 kB] 39s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 39s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 39s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [5028 B] 39s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [15.4 kB] 39s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [28.4 kB] 39s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [345 kB] 39s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf Packages [67.3 kB] 39s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/restricted armhf Packages [940 B] 39s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/universe armhf Packages [214 kB] 39s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse armhf Packages [2804 B] 39s Get:13 http://ftpmaster.internal/ubuntu resolute/multiverse Sources [307 kB] 39s Get:14 http://ftpmaster.internal/ubuntu resolute/universe Sources [21.1 MB] 41s Get:15 http://ftpmaster.internal/ubuntu resolute/main Sources [1399 kB] 41s Get:16 http://ftpmaster.internal/ubuntu resolute/restricted Sources [14.4 kB] 41s Get:17 http://ftpmaster.internal/ubuntu resolute/main armhf Packages [1357 kB] 41s Get:18 http://ftpmaster.internal/ubuntu resolute/restricted armhf Packages [1672 B] 41s Get:19 http://ftpmaster.internal/ubuntu resolute/universe armhf Packages [14.8 MB] 41s Get:20 http://ftpmaster.internal/ubuntu resolute/multiverse armhf Packages [182 kB] 45s Fetched 40.0 MB in 6s (6328 kB/s) 46s Reading package lists... 52s autopkgtest [16:07:23]: upgrading testbed (apt dist-upgrade and autopurge) 53s Reading package lists... 54s Building dependency tree... 54s Reading state information... 55s Calculating upgrade... 56s The following packages will be upgraded: 56s apparmor apt base-files binutils binutils-arm-linux-gnueabihf 56s binutils-common cloud-init cloud-init-base distro-info-data gcc-15-base 56s gir1.2-girepository-2.0 libapparmor1 libapt-pkg7.0 libatomic1 libbinutils 56s libctf-nobfd0 libctf0 libgcc-s1 libgirepository-1.0-1 libpython3-stdlib 56s libsframe2 libstdc++6 lto-disabled-list python3 python3-minimal sudo-rs 56s 26 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 56s Need to get 7366 kB of archives. 56s After this operation, 14.3 kB of additional disk space will be used. 56s Get:1 http://ftpmaster.internal/ubuntu resolute/main armhf base-files armhf 14ubuntu4 [75.4 kB] 56s Get:2 http://ftpmaster.internal/ubuntu resolute/main armhf libatomic1 armhf 15.2.0-5ubuntu1 [7942 B] 56s Get:3 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-15-base armhf 15.2.0-5ubuntu1 [58.1 kB] 56s Get:4 http://ftpmaster.internal/ubuntu resolute/main armhf libgcc-s1 armhf 15.2.0-5ubuntu1 [40.6 kB] 56s Get:5 http://ftpmaster.internal/ubuntu resolute/main armhf libstdc++6 armhf 15.2.0-5ubuntu1 [731 kB] 56s Get:6 http://ftpmaster.internal/ubuntu resolute/main armhf libapt-pkg7.0 armhf 3.1.8ubuntu1 [1148 kB] 57s Get:7 http://ftpmaster.internal/ubuntu resolute/main armhf apt armhf 3.1.8ubuntu1 [1404 kB] 57s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf python3-minimal armhf 3.13.7-2 [27.8 kB] 57s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf python3 armhf 3.13.7-2 [23.9 kB] 57s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf libpython3-stdlib armhf 3.13.7-2 [10.6 kB] 57s Get:11 http://ftpmaster.internal/ubuntu resolute/main armhf distro-info-data all 0.67~ubuntu1 [7004 B] 57s Get:12 http://ftpmaster.internal/ubuntu resolute/main armhf libgirepository-1.0-1 armhf 1.86.0-6 [111 kB] 57s Get:13 http://ftpmaster.internal/ubuntu resolute/main armhf gir1.2-girepository-2.0 armhf 1.86.0-6 [25.3 kB] 57s Get:14 http://ftpmaster.internal/ubuntu resolute/main armhf libapparmor1 armhf 5.0.0~alpha1-0ubuntu8.1 [52.9 kB] 57s Get:15 http://ftpmaster.internal/ubuntu resolute/main armhf sudo-rs armhf 0.2.8-1ubuntu5.1 [548 kB] 58s Get:16 http://ftpmaster.internal/ubuntu resolute/main armhf apparmor armhf 5.0.0~alpha1-0ubuntu8.1 [631 kB] 58s Get:17 http://ftpmaster.internal/ubuntu resolute/main armhf libctf0 armhf 2.45-7ubuntu2 [75.7 kB] 58s Get:18 http://ftpmaster.internal/ubuntu resolute/main armhf libctf-nobfd0 armhf 2.45-7ubuntu2 [79.1 kB] 58s Get:19 http://ftpmaster.internal/ubuntu resolute/main armhf binutils-arm-linux-gnueabihf armhf 2.45-7ubuntu2 [1022 kB] 58s Get:20 http://ftpmaster.internal/ubuntu resolute/main armhf libbinutils armhf 2.45-7ubuntu2 [411 kB] 58s Get:21 http://ftpmaster.internal/ubuntu resolute/main armhf binutils armhf 2.45-7ubuntu2 [3240 B] 58s Get:22 http://ftpmaster.internal/ubuntu resolute/main armhf binutils-common armhf 2.45-7ubuntu2 [220 kB] 58s Get:23 http://ftpmaster.internal/ubuntu resolute/main armhf libsframe2 armhf 2.45-7ubuntu2 [13.4 kB] 58s Get:24 http://ftpmaster.internal/ubuntu resolute/main armhf cloud-init-base all 25.3-0ubuntu1 [625 kB] 58s Get:25 http://ftpmaster.internal/ubuntu resolute/main armhf cloud-init all 25.3-0ubuntu1 [2106 B] 58s Get:26 http://ftpmaster.internal/ubuntu resolute/main armhf lto-disabled-list all 71 [12.5 kB] 59s Preconfiguring packages ... 59s Fetched 7366 kB in 2s (2986 kB/s) 59s (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 ... 61081 files and directories currently installed.) 59s Preparing to unpack .../base-files_14ubuntu4_armhf.deb ... 59s Unpacking base-files (14ubuntu4) over (14ubuntu3) ... 59s Setting up base-files (14ubuntu4) ... 59s Installing new version of config file /etc/issue ... 59s Installing new version of config file /etc/issue.net ... 59s Installing new version of config file /etc/lsb-release ... 60s motd-news.service is a disabled or a static unit not running, not starting it. 60s (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 ... 61081 files and directories currently installed.) 60s Preparing to unpack .../libatomic1_15.2.0-5ubuntu1_armhf.deb ... 60s Unpacking libatomic1:armhf (15.2.0-5ubuntu1) over (15.2.0-4ubuntu4) ... 60s Preparing to unpack .../gcc-15-base_15.2.0-5ubuntu1_armhf.deb ... 60s Unpacking gcc-15-base:armhf (15.2.0-5ubuntu1) over (15.2.0-4ubuntu4) ... 60s Setting up gcc-15-base:armhf (15.2.0-5ubuntu1) ... 60s (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 ... 61081 files and directories currently installed.) 60s Preparing to unpack .../libgcc-s1_15.2.0-5ubuntu1_armhf.deb ... 60s Unpacking libgcc-s1:armhf (15.2.0-5ubuntu1) over (15.2.0-4ubuntu4) ... 60s Setting up libgcc-s1:armhf (15.2.0-5ubuntu1) ... 60s (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 ... 61081 files and directories currently installed.) 60s Preparing to unpack .../libstdc++6_15.2.0-5ubuntu1_armhf.deb ... 61s Unpacking libstdc++6:armhf (15.2.0-5ubuntu1) over (15.2.0-4ubuntu4) ... 61s Setting up libstdc++6:armhf (15.2.0-5ubuntu1) ... 61s (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 ... 61081 files and directories currently installed.) 61s Preparing to unpack .../libapt-pkg7.0_3.1.8ubuntu1_armhf.deb ... 61s Unpacking libapt-pkg7.0:armhf (3.1.8ubuntu1) over (3.1.6ubuntu2) ... 61s Setting up libapt-pkg7.0:armhf (3.1.8ubuntu1) ... 61s (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 ... 61081 files and directories currently installed.) 61s Preparing to unpack .../apt_3.1.8ubuntu1_armhf.deb ... 61s Unpacking apt (3.1.8ubuntu1) over (3.1.6ubuntu2) ... 61s Setting up apt (3.1.8ubuntu1) ... 62s (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 ... 61081 files and directories currently installed.) 62s Preparing to unpack .../python3-minimal_3.13.7-2_armhf.deb ... 62s Unpacking python3-minimal (3.13.7-2) over (3.13.7-1) ... 62s Setting up python3-minimal (3.13.7-2) ... 62s (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 ... 61081 files and directories currently installed.) 62s Preparing to unpack .../00-python3_3.13.7-2_armhf.deb ... 62s Unpacking python3 (3.13.7-2) over (3.13.7-1) ... 62s Preparing to unpack .../01-libpython3-stdlib_3.13.7-2_armhf.deb ... 62s Unpacking libpython3-stdlib:armhf (3.13.7-2) over (3.13.7-1) ... 63s Preparing to unpack .../02-distro-info-data_0.67~ubuntu1_all.deb ... 63s Unpacking distro-info-data (0.67~ubuntu1) over (0.66) ... 63s Preparing to unpack .../03-libgirepository-1.0-1_1.86.0-6_armhf.deb ... 63s Unpacking libgirepository-1.0-1:armhf (1.86.0-6) over (1.84.0-1) ... 63s Preparing to unpack .../04-gir1.2-girepository-2.0_1.86.0-6_armhf.deb ... 63s Unpacking gir1.2-girepository-2.0:armhf (1.86.0-6) over (1.84.0-1) ... 63s Preparing to unpack .../05-libapparmor1_5.0.0~alpha1-0ubuntu8.1_armhf.deb ... 63s Unpacking libapparmor1:armhf (5.0.0~alpha1-0ubuntu8.1) over (5.0.0~alpha1-0ubuntu8) ... 63s Preparing to unpack .../06-sudo-rs_0.2.8-1ubuntu5.1_armhf.deb ... 63s Unpacking sudo-rs (0.2.8-1ubuntu5.1) over (0.2.8-1ubuntu5) ... 63s Preparing to unpack .../07-apparmor_5.0.0~alpha1-0ubuntu8.1_armhf.deb ... 65s Unpacking apparmor (5.0.0~alpha1-0ubuntu8.1) over (5.0.0~alpha1-0ubuntu8) ... 65s Preparing to unpack .../08-libctf0_2.45-7ubuntu2_armhf.deb ... 65s Unpacking libctf0:armhf (2.45-7ubuntu2) over (2.45-7ubuntu1) ... 65s Preparing to unpack .../09-libctf-nobfd0_2.45-7ubuntu2_armhf.deb ... 65s Unpacking libctf-nobfd0:armhf (2.45-7ubuntu2) over (2.45-7ubuntu1) ... 66s Preparing to unpack .../10-binutils-arm-linux-gnueabihf_2.45-7ubuntu2_armhf.deb ... 66s Unpacking binutils-arm-linux-gnueabihf (2.45-7ubuntu2) over (2.45-7ubuntu1) ... 66s Preparing to unpack .../11-libbinutils_2.45-7ubuntu2_armhf.deb ... 66s Unpacking libbinutils:armhf (2.45-7ubuntu2) over (2.45-7ubuntu1) ... 66s Preparing to unpack .../12-binutils_2.45-7ubuntu2_armhf.deb ... 66s Unpacking binutils (2.45-7ubuntu2) over (2.45-7ubuntu1) ... 66s Preparing to unpack .../13-binutils-common_2.45-7ubuntu2_armhf.deb ... 66s Unpacking binutils-common:armhf (2.45-7ubuntu2) over (2.45-7ubuntu1) ... 66s Preparing to unpack .../14-libsframe2_2.45-7ubuntu2_armhf.deb ... 66s Unpacking libsframe2:armhf (2.45-7ubuntu2) over (2.45-7ubuntu1) ... 66s Preparing to unpack .../15-cloud-init-base_25.3-0ubuntu1_all.deb ... 66s Unpacking cloud-init-base (25.3-0ubuntu1) over (25.3~2g890873f5-0ubuntu2) ... 67s Preparing to unpack .../16-cloud-init_25.3-0ubuntu1_all.deb ... 67s Unpacking cloud-init (25.3-0ubuntu1) over (25.3~2g890873f5-0ubuntu2) ... 67s Preparing to unpack .../17-lto-disabled-list_71_all.deb ... 67s Unpacking lto-disabled-list (71) over (69) ... 67s Setting up lto-disabled-list (71) ... 67s Setting up libapparmor1:armhf (5.0.0~alpha1-0ubuntu8.1) ... 67s Setting up distro-info-data (0.67~ubuntu1) ... 67s Setting up libsframe2:armhf (2.45-7ubuntu2) ... 67s Setting up binutils-common:armhf (2.45-7ubuntu2) ... 67s Setting up libctf-nobfd0:armhf (2.45-7ubuntu2) ... 67s Setting up apparmor (5.0.0~alpha1-0ubuntu8.1) ... 67s Installing new version of config file /etc/apparmor.d/fusermount3 ... 67s apparmor_parser: Unable to replace "lsb_release". apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 67s 67s apparmor_parser: Unable to replace "kmod". apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 67s 67s apparmor_parser: Unable to replace "nvidia_modprobe". apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 67s 69s Reloading AppArmor profiles 69s /sbin/apparmor_parser: Unable to replace "1password". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "Discord". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "MongoDB Compass". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "QtWebEngineProcess". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "balena-etcher". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "brave". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "buildah". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "cam". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ch-checkns". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "bwrap". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "babeld". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ch-run". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "chrome". /sbin/apparmor_parser: Unable to replace "bgpd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "chromium". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "vscode". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "crun". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "alsamixer". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "devhelp". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "bfdd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "element-desktop". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "epiphany". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "evolution". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "firefox". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "flatpak". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "foliate". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "geary". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "github-desktop". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "eigrpd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "goldendict". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "dnstracer". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "dig". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "fabricd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "hostname". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "iotop-c". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "kchmviewer". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "fusermount3". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "keybase". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lc-compliance". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "isisd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "libcamerify". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "linux-sandbox". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "Xorg". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "john". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "loupe". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ipa_verify". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "gs". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ldpd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lxc-attach". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lxc-create". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lxc-destroy". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "linux-boot-prober". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lxc-execute". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "irssi". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lxc-stop". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lxc-unshare". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lsblk". /sbin/apparmor_parser: Unable to replace "lxc-usernsexec". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "compressor". /sbin/apparmor_parser: Unable to replace "mmdebstrap". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "locale". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "msedge". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lsusb". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "notepadqq". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "lsb_release". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "obsidian". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "opam". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "mosquitto". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "mbsync". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "opera". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "nslookup". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "notify-send". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "nhrpd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "pageedit". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "nc.openbsd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "kmod". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "nvidia_modprobe". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ospf6d". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ospfd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "os-prober". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "podman". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "pathd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "polypane". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "privacybrowser". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "qcam". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "QtWebEngineProcess". /sbin/apparmor_parser: Unable to replace "pbrd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "plasmashell". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "qmapshack". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "qutebrowser". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "pimd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "pim6d". /sbin/apparmor_parser: Unable to replace "rootlesskit". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "rpm". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "rssguard". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "runc". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "qpdf". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-adduser". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ripngd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-abort". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ripd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-checkpackages". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ip". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "openvpn". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-apt". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-clean". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-createchroot". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-destroychroot". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-hold". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-distupgrade". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-shell". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-unhold". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-update". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "scide". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "signal-desktop". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "slack". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "slirp4netns". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "sbuild-upgrade". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "steam". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "stress-ng". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "surfshark". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "systemd-coredump". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "thunderbird". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ssh-keyscan". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "trinity". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "staticd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "proftpd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "tup". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "tuxedo-control-center". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "systemd-detect-virt". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "tinyproxy". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "unprivileged_userns". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "userbindmount". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "mx-extract". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "rygel". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ubuntu_pro_apt_news". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "unix-chkpwd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "/usr/bin/man". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "uwsgi-core". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "vdens". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "virtiofsd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "vivaldi-bin". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "vpnns". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "/usr/sbin/chronyd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "wg". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "vrrpd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "dumpcap". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "tshark". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "wike". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "wpcom". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "who". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "rsyslogd". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "cmds". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "tnftp". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ip". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "wg-quick". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "znc". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "tcpdump". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "apt_methods". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "ubuntu_pro_esm_cache". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s /sbin/apparmor_parser: Unable to replace "transmission-cli". /sbin/apparmor_parser: Access denied. You need policy admin privileges to manage profiles. 69s 69s Error: At least one profile failed to load 69s Setting up libatomic1:armhf (15.2.0-5ubuntu1) ... 69s Setting up libgirepository-1.0-1:armhf (1.86.0-6) ... 69s Setting up libbinutils:armhf (2.45-7ubuntu2) ... 69s Setting up sudo-rs (0.2.8-1ubuntu5.1) ... 69s Setting up libpython3-stdlib:armhf (3.13.7-2) ... 69s Setting up libctf0:armhf (2.45-7ubuntu2) ... 69s Setting up python3 (3.13.7-2) ... 70s Setting up cloud-init-base (25.3-0ubuntu1) ... 72s Setting up gir1.2-girepository-2.0:armhf (1.86.0-6) ... 72s Setting up binutils-arm-linux-gnueabihf (2.45-7ubuntu2) ... 72s Setting up cloud-init (25.3-0ubuntu1) ... 72s Setting up binutils (2.45-7ubuntu2) ... 72s Processing triggers for plymouth-theme-ubuntu-text (24.004.60+git20250831.4a3c171d-0ubuntu1) ... 72s Processing triggers for procps (2:4.0.4-8ubuntu3) ... 72s Processing triggers for install-info (7.1.1-1ubuntu1) ... 72s Processing triggers for libc-bin (2.42-0ubuntu3) ... 72s Processing triggers for rsyslog (8.2504.0-1ubuntu2) ... 72s Processing triggers for systemd (257.9-0ubuntu2) ... 72s Processing triggers for man-db (2.13.1-1) ... 77s Reading package lists... 78s Building dependency tree... 78s Reading state information... 78s Solving dependencies... 79s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 81s autopkgtest [16:07:52]: rebooting testbed after setup commands that affected boot 120s autopkgtest [16:08:31]: testbed running kernel: Linux 6.8.0-58-generic #60~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Fri Mar 28 14:48:37 UTC 2 143s autopkgtest [16:08:54]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 168s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (dsc) [2570 B] 168s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (tar) [1250 kB] 168s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (diff) [15.4 kB] 168s gpgv: Signature made Sun Mar 16 13:28:47 2025 UTC 168s gpgv: using RSA key 9CA877749FAB2E4FA96862ECDC686A27B43481B0 168s gpgv: Can't check signature: No public key 168s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-4.dsc: no acceptable signature found 168s autopkgtest [16:09:19]: testing package chemps2 version 1.8.12-4 170s autopkgtest [16:09:21]: build not needed 173s autopkgtest [16:09:24]: test libtest: preparing testbed 175s Reading package lists... 175s Building dependency tree... 175s Reading state information... 176s Solving dependencies... 176s The following NEW packages will be installed: 176s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-arm-linux-gnueabihf 176s cpp-arm-linux-gnueabihf g++ g++-15 g++-15-arm-linux-gnueabihf 176s g++-arm-linux-gnueabihf gcc gcc-15 gcc-15-arm-linux-gnueabihf 176s gcc-arm-linux-gnueabihf hdf5-helpers krb5-multidev libaec-dev libaec0 176s libasan8 libblas3 libbrotli-dev libc-dev-bin libc6-dev libcc1-0 176s libchemps2-3t64 libchemps2-dev libcrypt-dev libcurl4-openssl-dev 176s libevent-2.1-7t64 libgcc-15-dev libgfortran5 libgmp-dev libgmpxx4ldbl 176s libgnutls-dane0t64 libgnutls-openssl27t64 libgnutls28-dev libgomp1 176s libgssrpc4t64 libhdf5-310 libhdf5-cpp-310 libhdf5-dev libhdf5-fortran-310 176s libhdf5-hl-310 libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 libidn2-dev 176s libisl23 libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev 176s libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev 176s liblapack3 libldap-dev libmpc3 libnghttp2-dev libp11-kit-dev libpkgconf3 176s libpsl-dev libpython3.14-minimal libpython3.14-stdlib librhash1 librtmp-dev 176s libssh2-1-dev libssl-dev libstdc++-15-dev libsz2 libtasn1-6-dev libubsan1 176s libunbound8 libzstd-dev linux-libc-dev nettle-dev pkgconf pkgconf-bin 176s python3-all python3-chemps2 python3-numpy python3-numpy-dev python3.14 176s python3.14-minimal rpcsvc-proto zlib1g-dev 177s 0 upgraded, 90 newly installed, 0 to remove and 0 not upgraded. 177s Need to get 90.6 MB of archives. 177s After this operation, 284 MB of additional disk space will be used. 177s Get:1 http://ftpmaster.internal/ubuntu resolute/main armhf python3-numpy-dev armhf 1:2.2.4+ds-1ubuntu1 [141 kB] 177s Get:2 http://ftpmaster.internal/ubuntu resolute/main armhf libblas3 armhf 3.12.1-6build1 [133 kB] 177s Get:3 http://ftpmaster.internal/ubuntu resolute/main armhf libgfortran5 armhf 15.2.0-5ubuntu1 [334 kB] 177s Get:4 http://ftpmaster.internal/ubuntu resolute/main armhf liblapack3 armhf 3.12.1-6build1 [2091 kB] 177s Get:5 http://ftpmaster.internal/ubuntu resolute/main armhf python3-numpy armhf 1:2.2.4+ds-1ubuntu1 [3724 kB] 178s Get:6 http://ftpmaster.internal/ubuntu resolute/universe armhf libpython3.14-minimal armhf 3.14.0-1 [891 kB] 178s Get:7 http://ftpmaster.internal/ubuntu resolute/universe armhf python3.14-minimal armhf 3.14.0-1 [2149 kB] 178s Get:8 http://ftpmaster.internal/ubuntu resolute/main armhf libgomp1 armhf 15.2.0-5ubuntu1 [129 kB] 178s Get:9 http://ftpmaster.internal/ubuntu resolute/universe armhf libaec0 armhf 1.1.3-1 [20.8 kB] 178s Get:10 http://ftpmaster.internal/ubuntu resolute/universe armhf libsz2 armhf 1.1.3-1 [5302 B] 178s Get:11 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-310 armhf 1.14.5+repack-3build1 [1411 kB] 178s Get:12 http://ftpmaster.internal/ubuntu resolute/universe armhf libchemps2-3t64 armhf 1.8.12-4 [467 kB] 178s Get:13 http://ftpmaster.internal/ubuntu resolute/universe armhf chemps2 armhf 1.8.12-4 [26.2 kB] 178s Get:14 http://ftpmaster.internal/ubuntu resolute/main armhf cmake-data all 3.31.6-2ubuntu6 [2295 kB] 178s Get:15 http://ftpmaster.internal/ubuntu resolute/main armhf libjsoncpp26 armhf 1.9.6-3 [75.5 kB] 178s Get:16 http://ftpmaster.internal/ubuntu resolute/main armhf librhash1 armhf 1.4.6-1 [146 kB] 178s Get:17 http://ftpmaster.internal/ubuntu resolute/main armhf cmake armhf 3.31.6-2ubuntu6 [6838 kB] 178s Get:18 http://ftpmaster.internal/ubuntu resolute/main armhf libisl23 armhf 0.27-1 [546 kB] 178s Get:19 http://ftpmaster.internal/ubuntu resolute/main armhf libmpc3 armhf 1.3.1-1build3 [47.2 kB] 178s Get:20 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-15-arm-linux-gnueabihf armhf 15.2.0-5ubuntu1 [10.1 MB] 179s Get:21 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-15 armhf 15.2.0-5ubuntu1 [1034 B] 179s Get:22 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [5756 B] 179s Get:23 http://ftpmaster.internal/ubuntu resolute/main armhf cpp armhf 4:15.2.0-4ubuntu1 [22.4 kB] 179s Get:24 http://ftpmaster.internal/ubuntu resolute/main armhf libcc1-0 armhf 15.2.0-5ubuntu1 [43.6 kB] 179s Get:25 http://ftpmaster.internal/ubuntu resolute/main armhf libasan8 armhf 15.2.0-5ubuntu1 [2952 kB] 179s Get:26 http://ftpmaster.internal/ubuntu resolute/main armhf libubsan1 armhf 15.2.0-5ubuntu1 [1187 kB] 179s Get:27 http://ftpmaster.internal/ubuntu resolute/main armhf libgcc-15-dev armhf 15.2.0-5ubuntu1 [898 kB] 179s Get:28 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-15-arm-linux-gnueabihf armhf 15.2.0-5ubuntu1 [19.5 MB] 179s Get:29 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-15 armhf 15.2.0-5ubuntu1 [492 kB] 179s Get:30 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [1220 B] 179s Get:31 http://ftpmaster.internal/ubuntu resolute/main armhf gcc armhf 4:15.2.0-4ubuntu1 [5022 B] 179s Get:32 http://ftpmaster.internal/ubuntu resolute/main armhf libc-dev-bin armhf 2.42-0ubuntu3 [21.8 kB] 179s Get:33 http://ftpmaster.internal/ubuntu resolute/main armhf linux-libc-dev armhf 6.17.0-5.5 [1771 kB] 179s Get:34 http://ftpmaster.internal/ubuntu resolute/main armhf libcrypt-dev armhf 1:4.4.38-1build1 [120 kB] 179s Get:35 http://ftpmaster.internal/ubuntu resolute/main armhf rpcsvc-proto armhf 1.4.3-1 [62.3 kB] 179s Get:36 http://ftpmaster.internal/ubuntu resolute/main armhf libc6-dev armhf 2.42-0ubuntu3 [1416 kB] 179s Get:37 http://ftpmaster.internal/ubuntu resolute/main armhf libstdc++-15-dev armhf 15.2.0-5ubuntu1 [2635 kB] 179s Get:38 http://ftpmaster.internal/ubuntu resolute/main armhf g++-15-arm-linux-gnueabihf armhf 15.2.0-5ubuntu1 [11.4 MB] 180s Get:39 http://ftpmaster.internal/ubuntu resolute/main armhf g++-15 armhf 15.2.0-5ubuntu1 [23.7 kB] 180s Get:40 http://ftpmaster.internal/ubuntu resolute/main armhf g++-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [968 B] 180s Get:41 http://ftpmaster.internal/ubuntu resolute/main armhf g++ armhf 4:15.2.0-4ubuntu1 [1086 B] 180s Get:42 http://ftpmaster.internal/ubuntu resolute/universe armhf hdf5-helpers armhf 1.14.5+repack-3build1 [17.1 kB] 180s Get:43 http://ftpmaster.internal/ubuntu resolute/main armhf comerr-dev armhf 2.1-1.47.2-3ubuntu2 [44.1 kB] 180s Get:44 http://ftpmaster.internal/ubuntu resolute/main armhf libgssrpc4t64 armhf 1.21.3-5ubuntu2 [51.8 kB] 180s Get:45 http://ftpmaster.internal/ubuntu resolute/main armhf libkadm5clnt-mit12 armhf 1.21.3-5ubuntu2 [35.5 kB] 180s Get:46 http://ftpmaster.internal/ubuntu resolute/main armhf libkdb5-10t64 armhf 1.21.3-5ubuntu2 [35.4 kB] 180s Get:47 http://ftpmaster.internal/ubuntu resolute/main armhf libkadm5srv-mit12 armhf 1.21.3-5ubuntu2 [45.9 kB] 180s Get:48 http://ftpmaster.internal/ubuntu resolute/main armhf krb5-multidev armhf 1.21.3-5ubuntu2 [125 kB] 180s Get:49 http://ftpmaster.internal/ubuntu resolute/main armhf libbrotli-dev armhf 1.1.0-2build5 [337 kB] 180s Get:50 http://ftpmaster.internal/ubuntu resolute/universe armhf libchemps2-dev armhf 1.8.12-4 [64.5 kB] 180s Get:51 http://ftpmaster.internal/ubuntu resolute/main armhf libidn2-dev armhf 2.3.8-4 [116 kB] 180s Get:52 http://ftpmaster.internal/ubuntu resolute/main armhf libkrb5-dev armhf 1.21.3-5ubuntu2 [11.9 kB] 180s Get:53 http://ftpmaster.internal/ubuntu resolute/main armhf libldap-dev armhf 2.6.10+dfsg-1ubuntu2 [290 kB] 180s Get:54 http://ftpmaster.internal/ubuntu resolute/main armhf libpkgconf3 armhf 1.8.1-4build1 [26.6 kB] 180s Get:55 http://ftpmaster.internal/ubuntu resolute/main armhf pkgconf-bin armhf 1.8.1-4build1 [21.4 kB] 180s Get:56 http://ftpmaster.internal/ubuntu resolute/main armhf pkgconf armhf 1.8.1-4build1 [16.8 kB] 180s Get:57 http://ftpmaster.internal/ubuntu resolute/main armhf libnghttp2-dev armhf 1.64.0-1.1ubuntu1 [107 kB] 180s Get:58 http://ftpmaster.internal/ubuntu resolute/main armhf libpsl-dev armhf 0.21.2-1.1build1 [75.6 kB] 180s Get:59 http://ftpmaster.internal/ubuntu resolute/main armhf libgmpxx4ldbl armhf 2:6.3.0+dfsg-5ubuntu1 [9224 B] 180s Get:60 http://ftpmaster.internal/ubuntu resolute/main armhf libgmp-dev armhf 2:6.3.0+dfsg-5ubuntu1 [292 kB] 180s Get:61 http://ftpmaster.internal/ubuntu resolute/main armhf libevent-2.1-7t64 armhf 2.1.12-stable-10build1 [130 kB] 180s Get:62 http://ftpmaster.internal/ubuntu resolute/main armhf libunbound8 armhf 1.22.0-2ubuntu2 [426 kB] 180s Get:63 http://ftpmaster.internal/ubuntu resolute/main armhf libgnutls-dane0t64 armhf 3.8.9-3ubuntu2 [34.8 kB] 180s Get:64 http://ftpmaster.internal/ubuntu resolute/main armhf libgnutls-openssl27t64 armhf 3.8.9-3ubuntu2 [34.7 kB] 180s Get:65 http://ftpmaster.internal/ubuntu resolute/main armhf libp11-kit-dev armhf 0.25.5-3ubuntu1 [23.5 kB] 180s Get:66 http://ftpmaster.internal/ubuntu resolute/main armhf libtasn1-6-dev armhf 4.20.0-2build1 [86.7 kB] 180s Get:67 http://ftpmaster.internal/ubuntu resolute/main armhf nettle-dev armhf 3.10.1-1 [1173 kB] 180s Get:68 http://ftpmaster.internal/ubuntu resolute/main armhf libgnutls28-dev armhf 3.8.9-3ubuntu2 [1028 kB] 180s Get:69 http://ftpmaster.internal/ubuntu resolute/main armhf zlib1g-dev armhf 1:1.3.dfsg+really1.3.1-1ubuntu2 [881 kB] 180s Get:70 http://ftpmaster.internal/ubuntu resolute/main armhf librtmp-dev armhf 2.4+20151223.gitfa8646d.1-2build8 [63.5 kB] 180s Get:71 http://ftpmaster.internal/ubuntu resolute/main armhf libssl-dev armhf 3.5.3-1ubuntu2 [2550 kB] 180s Get:72 http://ftpmaster.internal/ubuntu resolute/main armhf libssh2-1-dev armhf 1.11.1-1build1 [270 kB] 180s Get:73 http://ftpmaster.internal/ubuntu resolute/main armhf libzstd-dev armhf 1.5.7+dfsg-1build2 [342 kB] 180s Get:74 http://ftpmaster.internal/ubuntu resolute/main armhf libcurl4-openssl-dev armhf 8.14.1-2ubuntu1 [492 kB] 180s Get:75 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-cpp-310 armhf 1.14.5+repack-3build1 [126 kB] 180s Get:76 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-fortran-310 armhf 1.14.5+repack-3build1 [95.5 kB] 180s Get:77 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-hl-310 armhf 1.14.5+repack-3build1 [58.9 kB] 180s Get:78 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-hl-fortran-310 armhf 1.14.5+repack-3build1 [26.6 kB] 180s Get:79 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-hl-cpp-310 armhf 1.14.5+repack-3build1 [11.1 kB] 180s Get:80 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg-turbo8 armhf 2.1.5-4ubuntu2 [127 kB] 180s Get:81 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg-turbo8-dev armhf 2.1.5-4ubuntu2 [264 kB] 180s Get:82 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg8 armhf 8c-2ubuntu11 [2148 B] 180s Get:83 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg8-dev armhf 8c-2ubuntu11 [1484 B] 180s Get:84 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg-dev armhf 8c-2ubuntu11 [1482 B] 180s Get:85 http://ftpmaster.internal/ubuntu resolute/universe armhf libaec-dev armhf 1.1.3-1 [17.3 kB] 180s Get:86 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-dev armhf 1.14.5+repack-3build1 [3331 kB] 180s Get:87 http://ftpmaster.internal/ubuntu resolute/universe armhf libpython3.14-stdlib armhf 3.14.0-1 [2271 kB] 181s Get:88 http://ftpmaster.internal/ubuntu resolute/universe armhf python3.14 armhf 3.14.0-1 [805 kB] 181s Get:89 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf python3-all armhf 3.13.7-2 [890 B] 181s Get:90 http://ftpmaster.internal/ubuntu resolute/universe armhf python3-chemps2 armhf 1.8.12-4 [110 kB] 181s Fetched 90.6 MB in 4s (22.1 MB/s) 181s Selecting previously unselected package python3-numpy-dev:armhf. 181s (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 ... 61081 files and directories currently installed.) 181s Preparing to unpack .../00-python3-numpy-dev_1%3a2.2.4+ds-1ubuntu1_armhf.deb ... 181s Unpacking python3-numpy-dev:armhf (1:2.2.4+ds-1ubuntu1) ... 181s Selecting previously unselected package libblas3:armhf. 181s Preparing to unpack .../01-libblas3_3.12.1-6build1_armhf.deb ... 181s Unpacking libblas3:armhf (3.12.1-6build1) ... 181s Selecting previously unselected package libgfortran5:armhf. 181s Preparing to unpack .../02-libgfortran5_15.2.0-5ubuntu1_armhf.deb ... 181s Unpacking libgfortran5:armhf (15.2.0-5ubuntu1) ... 181s Selecting previously unselected package liblapack3:armhf. 181s Preparing to unpack .../03-liblapack3_3.12.1-6build1_armhf.deb ... 181s Unpacking liblapack3:armhf (3.12.1-6build1) ... 182s Selecting previously unselected package python3-numpy. 182s Preparing to unpack .../04-python3-numpy_1%3a2.2.4+ds-1ubuntu1_armhf.deb ... 182s Unpacking python3-numpy (1:2.2.4+ds-1ubuntu1) ... 182s Selecting previously unselected package libpython3.14-minimal:armhf. 182s Preparing to unpack .../05-libpython3.14-minimal_3.14.0-1_armhf.deb ... 182s Unpacking libpython3.14-minimal:armhf (3.14.0-1) ... 182s Selecting previously unselected package python3.14-minimal. 182s Preparing to unpack .../06-python3.14-minimal_3.14.0-1_armhf.deb ... 182s Unpacking python3.14-minimal (3.14.0-1) ... 182s Selecting previously unselected package libgomp1:armhf. 182s Preparing to unpack .../07-libgomp1_15.2.0-5ubuntu1_armhf.deb ... 182s Unpacking libgomp1:armhf (15.2.0-5ubuntu1) ... 182s Selecting previously unselected package libaec0:armhf. 182s Preparing to unpack .../08-libaec0_1.1.3-1_armhf.deb ... 182s Unpacking libaec0:armhf (1.1.3-1) ... 182s Selecting previously unselected package libsz2:armhf. 182s Preparing to unpack .../09-libsz2_1.1.3-1_armhf.deb ... 182s Unpacking libsz2:armhf (1.1.3-1) ... 182s Selecting previously unselected package libhdf5-310:armhf. 182s Preparing to unpack .../10-libhdf5-310_1.14.5+repack-3build1_armhf.deb ... 182s Unpacking libhdf5-310:armhf (1.14.5+repack-3build1) ... 182s Selecting previously unselected package libchemps2-3t64:armhf. 182s Preparing to unpack .../11-libchemps2-3t64_1.8.12-4_armhf.deb ... 182s Unpacking libchemps2-3t64:armhf (1.8.12-4) ... 182s Selecting previously unselected package chemps2. 182s Preparing to unpack .../12-chemps2_1.8.12-4_armhf.deb ... 182s Unpacking chemps2 (1.8.12-4) ... 182s Selecting previously unselected package cmake-data. 182s Preparing to unpack .../13-cmake-data_3.31.6-2ubuntu6_all.deb ... 182s Unpacking cmake-data (3.31.6-2ubuntu6) ... 183s Selecting previously unselected package libjsoncpp26:armhf. 183s Preparing to unpack .../14-libjsoncpp26_1.9.6-3_armhf.deb ... 183s Unpacking libjsoncpp26:armhf (1.9.6-3) ... 183s Selecting previously unselected package librhash1:armhf. 183s Preparing to unpack .../15-librhash1_1.4.6-1_armhf.deb ... 183s Unpacking librhash1:armhf (1.4.6-1) ... 183s Selecting previously unselected package cmake. 183s Preparing to unpack .../16-cmake_3.31.6-2ubuntu6_armhf.deb ... 183s Unpacking cmake (3.31.6-2ubuntu6) ... 183s Selecting previously unselected package libisl23:armhf. 183s Preparing to unpack .../17-libisl23_0.27-1_armhf.deb ... 183s Unpacking libisl23:armhf (0.27-1) ... 183s Selecting previously unselected package libmpc3:armhf. 183s Preparing to unpack .../18-libmpc3_1.3.1-1build3_armhf.deb ... 183s Unpacking libmpc3:armhf (1.3.1-1build3) ... 183s Selecting previously unselected package cpp-15-arm-linux-gnueabihf. 183s Preparing to unpack .../19-cpp-15-arm-linux-gnueabihf_15.2.0-5ubuntu1_armhf.deb ... 183s Unpacking cpp-15-arm-linux-gnueabihf (15.2.0-5ubuntu1) ... 183s Selecting previously unselected package cpp-15. 183s Preparing to unpack .../20-cpp-15_15.2.0-5ubuntu1_armhf.deb ... 183s Unpacking cpp-15 (15.2.0-5ubuntu1) ... 184s Selecting previously unselected package cpp-arm-linux-gnueabihf. 184s Preparing to unpack .../21-cpp-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 184s Unpacking cpp-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 184s Selecting previously unselected package cpp. 184s Preparing to unpack .../22-cpp_4%3a15.2.0-4ubuntu1_armhf.deb ... 184s Unpacking cpp (4:15.2.0-4ubuntu1) ... 184s Selecting previously unselected package libcc1-0:armhf. 184s Preparing to unpack .../23-libcc1-0_15.2.0-5ubuntu1_armhf.deb ... 184s Unpacking libcc1-0:armhf (15.2.0-5ubuntu1) ... 184s Selecting previously unselected package libasan8:armhf. 184s Preparing to unpack .../24-libasan8_15.2.0-5ubuntu1_armhf.deb ... 184s Unpacking libasan8:armhf (15.2.0-5ubuntu1) ... 184s Selecting previously unselected package libubsan1:armhf. 184s Preparing to unpack .../25-libubsan1_15.2.0-5ubuntu1_armhf.deb ... 184s Unpacking libubsan1:armhf (15.2.0-5ubuntu1) ... 184s Selecting previously unselected package libgcc-15-dev:armhf. 184s Preparing to unpack .../26-libgcc-15-dev_15.2.0-5ubuntu1_armhf.deb ... 184s Unpacking libgcc-15-dev:armhf (15.2.0-5ubuntu1) ... 184s Selecting previously unselected package gcc-15-arm-linux-gnueabihf. 184s Preparing to unpack .../27-gcc-15-arm-linux-gnueabihf_15.2.0-5ubuntu1_armhf.deb ... 184s Unpacking gcc-15-arm-linux-gnueabihf (15.2.0-5ubuntu1) ... 184s Selecting previously unselected package gcc-15. 184s Preparing to unpack .../28-gcc-15_15.2.0-5ubuntu1_armhf.deb ... 184s Unpacking gcc-15 (15.2.0-5ubuntu1) ... 185s Selecting previously unselected package gcc-arm-linux-gnueabihf. 185s Preparing to unpack .../29-gcc-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 185s Unpacking gcc-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 185s Selecting previously unselected package gcc. 185s Preparing to unpack .../30-gcc_4%3a15.2.0-4ubuntu1_armhf.deb ... 185s Unpacking gcc (4:15.2.0-4ubuntu1) ... 185s Selecting previously unselected package libc-dev-bin. 185s Preparing to unpack .../31-libc-dev-bin_2.42-0ubuntu3_armhf.deb ... 185s Unpacking libc-dev-bin (2.42-0ubuntu3) ... 185s Selecting previously unselected package linux-libc-dev:armhf. 185s Preparing to unpack .../32-linux-libc-dev_6.17.0-5.5_armhf.deb ... 185s Unpacking linux-libc-dev:armhf (6.17.0-5.5) ... 185s Selecting previously unselected package libcrypt-dev:armhf. 185s Preparing to unpack .../33-libcrypt-dev_1%3a4.4.38-1build1_armhf.deb ... 185s Unpacking libcrypt-dev:armhf (1:4.4.38-1build1) ... 185s Selecting previously unselected package rpcsvc-proto. 185s Preparing to unpack .../34-rpcsvc-proto_1.4.3-1_armhf.deb ... 185s Unpacking rpcsvc-proto (1.4.3-1) ... 185s Selecting previously unselected package libc6-dev:armhf. 185s Preparing to unpack .../35-libc6-dev_2.42-0ubuntu3_armhf.deb ... 185s Unpacking libc6-dev:armhf (2.42-0ubuntu3) ... 185s Selecting previously unselected package libstdc++-15-dev:armhf. 185s Preparing to unpack .../36-libstdc++-15-dev_15.2.0-5ubuntu1_armhf.deb ... 185s Unpacking libstdc++-15-dev:armhf (15.2.0-5ubuntu1) ... 185s Selecting previously unselected package g++-15-arm-linux-gnueabihf. 186s Preparing to unpack .../37-g++-15-arm-linux-gnueabihf_15.2.0-5ubuntu1_armhf.deb ... 186s Unpacking g++-15-arm-linux-gnueabihf (15.2.0-5ubuntu1) ... 186s Selecting previously unselected package g++-15. 186s Preparing to unpack .../38-g++-15_15.2.0-5ubuntu1_armhf.deb ... 186s Unpacking g++-15 (15.2.0-5ubuntu1) ... 186s Selecting previously unselected package g++-arm-linux-gnueabihf. 186s Preparing to unpack .../39-g++-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 186s Unpacking g++-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 186s Selecting previously unselected package g++. 186s Preparing to unpack .../40-g++_4%3a15.2.0-4ubuntu1_armhf.deb ... 186s Unpacking g++ (4:15.2.0-4ubuntu1) ... 186s Selecting previously unselected package hdf5-helpers. 186s Preparing to unpack .../41-hdf5-helpers_1.14.5+repack-3build1_armhf.deb ... 186s Unpacking hdf5-helpers (1.14.5+repack-3build1) ... 186s Selecting previously unselected package comerr-dev:armhf. 186s Preparing to unpack .../42-comerr-dev_2.1-1.47.2-3ubuntu2_armhf.deb ... 186s Unpacking comerr-dev:armhf (2.1-1.47.2-3ubuntu2) ... 186s Selecting previously unselected package libgssrpc4t64:armhf. 186s Preparing to unpack .../43-libgssrpc4t64_1.21.3-5ubuntu2_armhf.deb ... 186s Unpacking libgssrpc4t64:armhf (1.21.3-5ubuntu2) ... 186s Selecting previously unselected package libkadm5clnt-mit12:armhf. 186s Preparing to unpack .../44-libkadm5clnt-mit12_1.21.3-5ubuntu2_armhf.deb ... 186s Unpacking libkadm5clnt-mit12:armhf (1.21.3-5ubuntu2) ... 186s Selecting previously unselected package libkdb5-10t64:armhf. 186s Preparing to unpack .../45-libkdb5-10t64_1.21.3-5ubuntu2_armhf.deb ... 186s Unpacking libkdb5-10t64:armhf (1.21.3-5ubuntu2) ... 186s Selecting previously unselected package libkadm5srv-mit12:armhf. 186s Preparing to unpack .../46-libkadm5srv-mit12_1.21.3-5ubuntu2_armhf.deb ... 186s Unpacking libkadm5srv-mit12:armhf (1.21.3-5ubuntu2) ... 186s Selecting previously unselected package krb5-multidev:armhf. 186s Preparing to unpack .../47-krb5-multidev_1.21.3-5ubuntu2_armhf.deb ... 186s Unpacking krb5-multidev:armhf (1.21.3-5ubuntu2) ... 186s Selecting previously unselected package libbrotli-dev:armhf. 186s Preparing to unpack .../48-libbrotli-dev_1.1.0-2build5_armhf.deb ... 186s Unpacking libbrotli-dev:armhf (1.1.0-2build5) ... 186s Selecting previously unselected package libchemps2-dev. 186s Preparing to unpack .../49-libchemps2-dev_1.8.12-4_armhf.deb ... 186s Unpacking libchemps2-dev (1.8.12-4) ... 186s Selecting previously unselected package libidn2-dev:armhf. 186s Preparing to unpack .../50-libidn2-dev_2.3.8-4_armhf.deb ... 186s Unpacking libidn2-dev:armhf (2.3.8-4) ... 186s Selecting previously unselected package libkrb5-dev:armhf. 186s Preparing to unpack .../51-libkrb5-dev_1.21.3-5ubuntu2_armhf.deb ... 186s Unpacking libkrb5-dev:armhf (1.21.3-5ubuntu2) ... 186s Selecting previously unselected package libldap-dev:armhf. 187s Preparing to unpack .../52-libldap-dev_2.6.10+dfsg-1ubuntu2_armhf.deb ... 187s Unpacking libldap-dev:armhf (2.6.10+dfsg-1ubuntu2) ... 187s Selecting previously unselected package libpkgconf3:armhf. 187s Preparing to unpack .../53-libpkgconf3_1.8.1-4build1_armhf.deb ... 187s Unpacking libpkgconf3:armhf (1.8.1-4build1) ... 187s Selecting previously unselected package pkgconf-bin. 187s Preparing to unpack .../54-pkgconf-bin_1.8.1-4build1_armhf.deb ... 187s Unpacking pkgconf-bin (1.8.1-4build1) ... 187s Selecting previously unselected package pkgconf:armhf. 187s Preparing to unpack .../55-pkgconf_1.8.1-4build1_armhf.deb ... 187s Unpacking pkgconf:armhf (1.8.1-4build1) ... 187s Selecting previously unselected package libnghttp2-dev:armhf. 187s Preparing to unpack .../56-libnghttp2-dev_1.64.0-1.1ubuntu1_armhf.deb ... 187s Unpacking libnghttp2-dev:armhf (1.64.0-1.1ubuntu1) ... 187s Selecting previously unselected package libpsl-dev:armhf. 187s Preparing to unpack .../57-libpsl-dev_0.21.2-1.1build1_armhf.deb ... 187s Unpacking libpsl-dev:armhf (0.21.2-1.1build1) ... 187s Selecting previously unselected package libgmpxx4ldbl:armhf. 187s Preparing to unpack .../58-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_armhf.deb ... 187s Unpacking libgmpxx4ldbl:armhf (2:6.3.0+dfsg-5ubuntu1) ... 187s Selecting previously unselected package libgmp-dev:armhf. 187s Preparing to unpack .../59-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_armhf.deb ... 187s Unpacking libgmp-dev:armhf (2:6.3.0+dfsg-5ubuntu1) ... 187s Selecting previously unselected package libevent-2.1-7t64:armhf. 187s Preparing to unpack .../60-libevent-2.1-7t64_2.1.12-stable-10build1_armhf.deb ... 187s Unpacking libevent-2.1-7t64:armhf (2.1.12-stable-10build1) ... 187s Selecting previously unselected package libunbound8:armhf. 187s Preparing to unpack .../61-libunbound8_1.22.0-2ubuntu2_armhf.deb ... 187s Unpacking libunbound8:armhf (1.22.0-2ubuntu2) ... 187s Selecting previously unselected package libgnutls-dane0t64:armhf. 187s Preparing to unpack .../62-libgnutls-dane0t64_3.8.9-3ubuntu2_armhf.deb ... 187s Unpacking libgnutls-dane0t64:armhf (3.8.9-3ubuntu2) ... 187s Selecting previously unselected package libgnutls-openssl27t64:armhf. 187s Preparing to unpack .../63-libgnutls-openssl27t64_3.8.9-3ubuntu2_armhf.deb ... 187s Unpacking libgnutls-openssl27t64:armhf (3.8.9-3ubuntu2) ... 187s Selecting previously unselected package libp11-kit-dev:armhf. 187s Preparing to unpack .../64-libp11-kit-dev_0.25.5-3ubuntu1_armhf.deb ... 187s Unpacking libp11-kit-dev:armhf (0.25.5-3ubuntu1) ... 187s Selecting previously unselected package libtasn1-6-dev:armhf. 187s Preparing to unpack .../65-libtasn1-6-dev_4.20.0-2build1_armhf.deb ... 187s Unpacking libtasn1-6-dev:armhf (4.20.0-2build1) ... 187s Selecting previously unselected package nettle-dev:armhf. 187s Preparing to unpack .../66-nettle-dev_3.10.1-1_armhf.deb ... 187s Unpacking nettle-dev:armhf (3.10.1-1) ... 187s Selecting previously unselected package libgnutls28-dev:armhf. 187s Preparing to unpack .../67-libgnutls28-dev_3.8.9-3ubuntu2_armhf.deb ... 187s Unpacking libgnutls28-dev:armhf (3.8.9-3ubuntu2) ... 187s Selecting previously unselected package zlib1g-dev:armhf. 187s Preparing to unpack .../68-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_armhf.deb ... 187s Unpacking zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 187s Selecting previously unselected package librtmp-dev:armhf. 187s Preparing to unpack .../69-librtmp-dev_2.4+20151223.gitfa8646d.1-2build8_armhf.deb ... 187s Unpacking librtmp-dev:armhf (2.4+20151223.gitfa8646d.1-2build8) ... 187s Selecting previously unselected package libssl-dev:armhf. 187s Preparing to unpack .../70-libssl-dev_3.5.3-1ubuntu2_armhf.deb ... 187s Unpacking libssl-dev:armhf (3.5.3-1ubuntu2) ... 188s Selecting previously unselected package libssh2-1-dev:armhf. 188s Preparing to unpack .../71-libssh2-1-dev_1.11.1-1build1_armhf.deb ... 188s Unpacking libssh2-1-dev:armhf (1.11.1-1build1) ... 188s Selecting previously unselected package libzstd-dev:armhf. 188s Preparing to unpack .../72-libzstd-dev_1.5.7+dfsg-1build2_armhf.deb ... 188s Unpacking libzstd-dev:armhf (1.5.7+dfsg-1build2) ... 188s Selecting previously unselected package libcurl4-openssl-dev:armhf. 188s Preparing to unpack .../73-libcurl4-openssl-dev_8.14.1-2ubuntu1_armhf.deb ... 188s Unpacking libcurl4-openssl-dev:armhf (8.14.1-2ubuntu1) ... 188s Selecting previously unselected package libhdf5-cpp-310:armhf. 188s Preparing to unpack .../74-libhdf5-cpp-310_1.14.5+repack-3build1_armhf.deb ... 188s Unpacking libhdf5-cpp-310:armhf (1.14.5+repack-3build1) ... 188s Selecting previously unselected package libhdf5-fortran-310:armhf. 188s Preparing to unpack .../75-libhdf5-fortran-310_1.14.5+repack-3build1_armhf.deb ... 188s Unpacking libhdf5-fortran-310:armhf (1.14.5+repack-3build1) ... 188s Selecting previously unselected package libhdf5-hl-310:armhf. 188s Preparing to unpack .../76-libhdf5-hl-310_1.14.5+repack-3build1_armhf.deb ... 188s Unpacking libhdf5-hl-310:armhf (1.14.5+repack-3build1) ... 188s Selecting previously unselected package libhdf5-hl-fortran-310:armhf. 188s Preparing to unpack .../77-libhdf5-hl-fortran-310_1.14.5+repack-3build1_armhf.deb ... 188s Unpacking libhdf5-hl-fortran-310:armhf (1.14.5+repack-3build1) ... 188s Selecting previously unselected package libhdf5-hl-cpp-310:armhf. 188s Preparing to unpack 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(8c-2ubuntu11) ... 197s Setting up g++-15-arm-linux-gnueabihf (15.2.0-5ubuntu1) ... 197s Setting up gcc (4:15.2.0-4ubuntu1) ... 197s Setting up libkrb5-dev:armhf (1.21.3-5ubuntu2) ... 197s Setting up librtmp-dev:armhf (2.4+20151223.gitfa8646d.1-2build8) ... 197s Setting up libssh2-1-dev:armhf (1.11.1-1build1) ... 197s Setting up g++-15 (15.2.0-5ubuntu1) ... 197s Setting up g++-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 197s Setting up libcurl4-openssl-dev:armhf (8.14.1-2ubuntu1) ... 197s Setting up libhdf5-dev (1.14.5+repack-3build1) ... 197s update-alternatives: using /usr/lib/arm-linux-gnueabihf/pkgconfig/hdf5-serial.pc to provide /usr/lib/arm-linux-gnueabihf/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 197s Setting up g++ (4:15.2.0-4ubuntu1) ... 197s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 197s Processing triggers for libc-bin (2.42-0ubuntu3) ... 197s Processing triggers for systemd (257.9-0ubuntu2) ... 198s Processing triggers for man-db (2.13.1-1) ... 198s Processing triggers for install-info (7.1.1-1ubuntu1) ... 210s autopkgtest [16:10:01]: test libtest: [----------------------- 212s 212s SRCDIR="$(pwd)" 212s cd $AUTOPKGTEST_TMP 212s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 212s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 212s cp $SRCDIR/debian/tests/CMakeLists.txt . 212s 212s cmake . 212s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 212s Compatibility with CMake < 3.10 will be removed from a future version of 212s CMake. 212s 212s Update the VERSION argument value. Or, use the ... syntax 212s to tell CMake that the project requires at least but has been updated 212s to work with policies introduced by or earlier. 212s 212s 212s -- The C compiler identification is GNU 15.2.0 212s -- The CXX compiler identification is GNU 15.2.0 212s -- Detecting C compiler ABI info 213s -- Detecting C compiler ABI info - done 213s -- Check for working C compiler: /usr/bin/cc - skipped 213s -- Detecting C compile features 213s -- Detecting C compile features - done 213s -- Detecting CXX compiler ABI info 213s -- Detecting CXX compiler ABI info - done 213s -- Check for working CXX compiler: /usr/bin/c++ - skipped 213s -- Detecting CXX compile features 213s -- Detecting CXX compile features - done 213s -- Configuring done (1.0s) 213s -- Generating done (0.0s) 213s -- Build files have been written to: /tmp/autopkgtest.lbyIBk/autopkgtest_tmp 213s make 213s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 214s [100%] Linking CXX executable upstream 215s [100%] Built target upstream 215s make test 215s Running tests... 215s Test project /tmp/autopkgtest.lbyIBk/autopkgtest_tmp 215s Start 1: upstream 223s 1/1 Test #1: upstream ......................... Passed 8.79 sec 223s 223s 100% tests passed, 0 tests failed out of 1 223s 223s Total Test time (real) = 8.79 sec 223s 223s 224s autopkgtest [16:10:15]: test libtest: -----------------------] 228s autopkgtest [16:10:19]: test libtest: - - - - - - - - - - results - - - - - - - - - - 228s libtest PASS 231s autopkgtest [16:10:22]: test pytest: preparing testbed 233s Reading package lists... 233s Building dependency tree... 233s Reading state information... 234s Solving dependencies... 235s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 246s autopkgtest [16:10:37]: test pytest: [----------------------- 248s 248s SRCDIR="$(pwd)" 248s cd $AUTOPKGTEST_TMP 248s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 248s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 248s 248s python3 pytest.py 248s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 248s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 248s 248s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 248s Copyright (C) 2013-2021 Sebastian Wouters 248s 248s This program is free software; you can redistribute it and/or modify 248s it under the terms of the GNU General Public License as published by 248s the Free Software Foundation; either version 2 of the License, or 248s (at your option) any later version. 248s 248s This program is distributed in the hope that it will be useful, 248s but WITHOUT ANY WARRANTY; without even the implied warranty of 248s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 248s GNU General Public License for more details. 248s 248s You should have received a copy of the GNU General Public License along 248s with this program; if not, write to the Free Software Foundation, Inc., 248s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 248s 248s Stats: nIt(DAVIDSON) = 9 248s Energy at sites (7, 8) is -31.4537282118284 248s Stats: nIt(DAVIDSON) = 12 248s Energy at sites (6, 7) is -34.9543556745685 248s Stats: nIt(DAVIDSON) = 42 248s Energy at sites (5, 6) is -37.5444565231193 248s Stats: nIt(DAVIDSON) = 22 248s Energy at sites (4, 5) is -38.8576718200129 248s Stats: nIt(DAVIDSON) = 25 248s Energy at sites (3, 4) is -39.806640431431 248s Stats: nIt(DAVIDSON) = 12 248s Energy at sites (2, 3) is -39.8067424347571 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (1, 2) is -39.8067424304573 248s ****************************************************************** 248s *** Information on left sweep 0 of instruction 0: 248s *** Elapsed wall time = 0.144224 seconds 248s *** |--> S.join = 0.00174 seconds 248s *** |--> S.solve = 0.111251 seconds 248s *** |--> S.split = 0.004361 seconds 248s *** |--> Tensor update = 0.026688 seconds 248s *** |--> create = 0.004657 seconds 248s *** |--> destroy = 0.001801 seconds 248s *** |--> disk write = 0.009076 seconds 248s *** |--> disk read = 0.006195 seconds 248s *** |--> calc = 0.004891 seconds 248s *** Disk write bandwidth = 36.1698532272615 MB/s 248s *** Disk read bandwidth = 53.175463611027 MB/s 248s *** Minimum energy = -39.8067424347571 248s *** Maximum discarded weight = 0 248s ****************************************************************** 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (0, 1) is -39.8067424304573 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (1, 2) is -39.8067424304573 248s Stats: nIt(DAVIDSON) = 3 248s Energy at sites (2, 3) is -39.8067424347593 248s Stats: nIt(DAVIDSON) = 6 248s Energy at sites (3, 4) is -39.8068041690996 248s Stats: nIt(DAVIDSON) = 5 248s Energy at sites (4, 5) is -39.8067888335278 248s Stats: nIt(DAVIDSON) = 3 248s Energy at sites (5, 6) is -39.8067870147284 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (6, 7) is -39.8067870147285 248s ****************************************************************** 248s *** Information on right sweep 0 of instruction 0: 248s *** Elapsed wall time = 0.049169 seconds 248s *** |--> S.join = 0.001328 seconds 248s *** |--> S.solve = 0.017929 seconds 248s *** |--> S.split = 0.002908 seconds 248s *** |--> Tensor update = 0.02686 seconds 248s *** |--> create = 0.005238 seconds 248s *** |--> destroy = 0.001966 seconds 248s *** |--> disk write = 0.008649 seconds 248s *** |--> disk read = 0.006059 seconds 248s *** |--> calc = 0.004878 seconds 248s *** Disk write bandwidth = 32.3038567613489 MB/s 248s *** Disk read bandwidth = 54.1801597442854 MB/s 248s *** Minimum energy = -39.8068041690996 248s *** Maximum discarded weight = 3.71496357979389e-06 248s *** Energy difference with respect to previous leftright sweep = 39.8067870147285 248s ****************************************************************** 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (7, 8) is -39.8067870147285 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (6, 7) is -39.8067870147283 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (5, 6) is -39.8067870147263 248s Stats: nIt(DAVIDSON) = 4 248s Energy at sites (4, 5) is -39.8067888335235 248s Stats: nIt(DAVIDSON) = 6 248s Energy at sites (3, 4) is -39.8068102073837 248s Stats: nIt(DAVIDSON) = 4 248s Energy at sites (2, 3) is -39.8067854949659 248s Stats: nIt(DAVIDSON) = 2 248s Energy at sites (1, 2) is -39.8067854939523 248s ****************************************************************** 248s *** Information on left sweep 1 of instruction 0: 248s *** Elapsed wall time = 0.059763 seconds 248s *** |--> S.join = 0.002067 seconds 248s *** |--> S.solve = 0.022374 seconds 248s *** |--> S.split = 0.004937 seconds 248s *** |--> Tensor update = 0.03019 seconds 248s *** |--> create = 0.004923 seconds 248s *** |--> destroy = 0.001966 seconds 248s *** |--> disk write = 0.010096 seconds 248s *** |--> disk read = 0.005703 seconds 248s *** |--> calc = 0.007416 seconds 248s *** Disk write bandwidth = 27.560583196238 MB/s 248s *** Disk read bandwidth = 48.9910673555859 MB/s 248s *** Minimum energy = -39.8068102073837 248s *** Maximum discarded weight = 3.72078223310875e-06 248s ****************************************************************** 248s Stats: nIt(DAVIDSON) = 2 248s Energy at sites (0, 1) is -39.8067854939221 248s Stats: nIt(DAVIDSON) = 2 248s Energy at sites (1, 2) is -39.8067854939523 248s Stats: nIt(DAVIDSON) = 3 248s Energy at sites (2, 3) is -39.806785494968 248s Stats: nIt(DAVIDSON) = 6 248s Energy at sites (3, 4) is -39.8068101088322 248s Stats: nIt(DAVIDSON) = 5 248s Energy at sites (4, 5) is -39.8067888437081 248s Stats: nIt(DAVIDSON) = 3 248s Energy at sites (5, 6) is -39.8067870286893 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (6, 7) is -39.8067870286768 248s ****************************************************************** 248s *** Information on right sweep 1 of instruction 0: 248s *** Elapsed wall time = 0.055695 seconds 248s *** |--> S.join = 0.001788 seconds 248s *** |--> S.solve = 0.022029 seconds 248s *** |--> S.split = 0.00419 seconds 248s *** |--> Tensor update = 0.027374 seconds 248s *** |--> create = 0.0046 seconds 248s *** |--> destroy = 0.001965 seconds 248s *** |--> disk write = 0.009629 seconds 248s *** |--> disk read = 0.006624 seconds 248s *** |--> calc = 0.0045 seconds 248s *** Disk write bandwidth = 29.0161031393609 MB/s 248s *** Disk read bandwidth = 42.0065893643144 MB/s 248s *** Minimum energy = -39.8068101088322 248s *** Maximum discarded weight = 3.7149129010317e-06 248s *** Energy difference with respect to previous leftright sweep = 1.39483589123301e-08 248s ****************************************************************** 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (7, 8) is -39.806787028676 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (6, 7) is -39.806787028676 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (5, 6) is -39.8067870286758 248s Stats: nIt(DAVIDSON) = 4 248s Energy at sites (4, 5) is -39.8067888436877 248s Stats: nIt(DAVIDSON) = 6 248s Energy at sites (3, 4) is -39.8068101091494 248s Stats: nIt(DAVIDSON) = 4 248s Energy at sites (2, 3) is -39.8067854961487 248s Stats: nIt(DAVIDSON) = 2 248s Energy at sites (1, 2) is -39.806785495043 248s ****************************************************************** 248s *** Information on left sweep 2 of instruction 0: 248s *** Elapsed wall time = 0.04327 seconds 248s *** |--> S.join = 0.001277 seconds 248s *** |--> S.solve = 0.014823 seconds 248s *** |--> S.split = 0.001868 seconds 248s *** |--> Tensor update = 0.025131 seconds 248s *** |--> create = 0.005128 seconds 248s *** |--> destroy = 0.001897 seconds 248s *** |--> disk write = 0.009873 seconds 248s *** |--> disk read = 0.006155 seconds 248s *** |--> calc = 0.001981 seconds 248s *** Disk write bandwidth = 28.1830900384097 MB/s 248s *** Disk read bandwidth = 45.3933480306915 MB/s 248s *** Minimum energy = -39.8068101091494 248s *** Maximum discarded weight = 3.71509205421153e-06 248s ****************************************************************** 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (0, 1) is -39.8067854950046 248s Stats: nIt(DAVIDSON) = 2 248s Energy at sites (1, 2) is -39.8067854950431 248s Stats: nIt(DAVIDSON) = 3 248s Energy at sites (2, 3) is -39.8067854961512 248s Stats: nIt(DAVIDSON) = 6 248s Energy at sites (3, 4) is -39.8068100951184 248s Stats: nIt(DAVIDSON) = 5 248s Energy at sites (4, 5) is -39.8067888433507 248s Stats: nIt(DAVIDSON) = 3 248s Energy at sites (5, 6) is -39.8067870283189 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (6, 7) is -39.8067870283099 248s ****************************************************************** 248s *** Information on right sweep 2 of instruction 0: 248s *** Elapsed wall time = 0.051719 seconds 248s *** |--> S.join = 0.001609 seconds 248s *** |--> S.solve = 0.018695 seconds 248s *** |--> S.split = 0.003214 seconds 248s *** |--> Tensor update = 0.028012 seconds 248s *** |--> create = 0.005147 seconds 248s *** |--> destroy = 0.001819 seconds 248s *** |--> disk write = 0.009899 seconds 248s *** |--> disk read = 0.006085 seconds 248s *** |--> calc = 0.005003 seconds 248s *** Disk write bandwidth = 28.1946167029182 MB/s 248s *** Disk read bandwidth = 45.7274688495018 MB/s 248s *** Minimum energy = -39.8068100951184 248s *** Maximum discarded weight = 3.71420598407259e-06 248s *** Energy difference with respect to previous leftright sweep = 3.66974006738019e-10 248s ****************************************************************** 248s *** Information on completed instruction 0: 248s *** The reduced virtual dimension DSU(2) = 30 248s *** The total number of reduced MPS variables = 1169 248s *** Minimum energy encountered during all instructions = -39.8068102073837 248s *** Minimum energy encountered during the last sweep = -39.8068100951184 248s *** Maximum discarded weight during the last sweep = 3.71420598407259e-06 248s ****************************************************************** 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (7, 8) is -39.8067870283084 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (6, 7) is -39.8067870283084 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (5, 6) is -39.8067870283084 248s Stats: nIt(DAVIDSON) = 4 248s Energy at sites (4, 5) is -39.8067888433302 248s Stats: nIt(DAVIDSON) = 6 248s Energy at sites (3, 4) is -39.8068129826962 248s Stats: nIt(DAVIDSON) = 4 248s Energy at sites (2, 3) is -39.806813114263 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (1, 2) is -39.806813114263 248s ****************************************************************** 248s *** Information on left sweep 0 of instruction 1: 248s *** Elapsed wall time = 0.050354 seconds 248s *** |--> S.join = 0.001188 seconds 248s *** |--> S.solve = 0.017486 seconds 248s *** |--> S.split = 0.002669 seconds 248s *** |--> Tensor update = 0.028843 seconds 248s *** |--> create = 0.004871 seconds 248s *** |--> destroy = 0.002107 seconds 248s *** |--> disk write = 0.01153 seconds 248s *** |--> disk read = 0.00644 seconds 248s *** |--> calc = 0.003829 seconds 248s *** Disk write bandwidth = 74.8527639344373 MB/s 248s *** Disk read bandwidth = 43.3382780655571 MB/s 248s *** Minimum energy = -39.806813114263 248s *** Maximum discarded weight = 0 248s ****************************************************************** 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (0, 1) is -39.8068131142629 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (1, 2) is -39.806813114263 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (2, 3) is -39.8068131142629 248s Stats: nIt(DAVIDSON) = 3 248s Energy at sites (3, 4) is -39.8068131148456 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (4, 5) is -39.8068131148457 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (5, 6) is -39.8068131148456 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (6, 7) is -39.8068131148456 248s ****************************************************************** 248s *** Information on right sweep 0 of instruction 1: 248s *** Elapsed wall time = 0.080544 seconds 248s *** |--> S.join = 0.006097 seconds 248s *** |--> S.solve = 0.027166 seconds 248s *** |--> S.split = 0.00789 seconds 248s *** |--> Tensor update = 0.039157 seconds 248s *** |--> create = 0.005077 seconds 248s *** |--> destroy = 0.001931 seconds 248s *** |--> disk write = 0.01118 seconds 248s *** |--> disk read = 0.00668 seconds 248s *** |--> calc = 0.014216 seconds 248s *** Disk write bandwidth = 77.7741024447255 MB/s 248s *** Disk read bandwidth = 129.199456311985 MB/s 248s *** Minimum energy = -39.8068131148457 248s *** Maximum discarded weight = 0 248s *** Energy difference with respect to previous leftright sweep = 2.60865357546436e-05 248s ****************************************************************** 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (7, 8) is -39.8068131148456 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (6, 7) is -39.8068131148456 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (5, 6) is -39.8068131148456 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (4, 5) is -39.8068131148455 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (3, 4) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (2, 3) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -39.8068131148456 249s ****************************************************************** 249s *** Information on left sweep 1 of instruction 1: 249s *** Elapsed wall time = 0.044931 seconds 249s *** |--> S.join = 0.001685 seconds 249s *** |--> S.solve = 0.011439 seconds 249s *** |--> S.split = 0.003562 seconds 249s *** |--> Tensor update = 0.028042 seconds 249s *** |--> create = 0.004871 seconds 249s *** |--> destroy = 0.002036 seconds 249s *** |--> disk write = 0.01072 seconds 249s *** |--> disk read = 0.006269 seconds 249s *** |--> calc = 0.004063 seconds 249s *** Disk write bandwidth = 81.0046694171963 MB/s 249s *** Disk read bandwidth = 138.700664433248 MB/s 249s *** Minimum energy = -39.8068131148456 249s *** Maximum discarded weight = 0 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (0, 1) is -39.8068131148455 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (2, 3) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (3, 4) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (4, 5) is -39.8068131148455 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (5, 6) is -39.8068131148455 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -39.8068131148456 249s ****************************************************************** 249s *** Information on right sweep 1 of instruction 1: 249s *** Elapsed wall time = 0.0363 seconds 249s *** |--> S.join = 0.000989 seconds 249s *** |--> S.solve = 0.006107 seconds 249s *** |--> S.split = 0.002118 seconds 249s *** |--> Tensor update = 0.026893 seconds 249s *** |--> create = 0.004793 seconds 249s *** |--> destroy = 0.002097 seconds 249s *** |--> disk write = 0.010078 seconds 249s *** |--> disk read = 0.006423 seconds 249s *** |--> calc = 0.003434 seconds 249s *** Disk write bandwidth = 86.2784744326286 MB/s 249s *** Disk read bandwidth = 135.196957208834 MB/s 249s *** Minimum energy = -39.8068131148456 249s *** Maximum discarded weight = 0 249s *** Energy difference with respect to previous leftright sweep = 5.6843418860808e-14 249s ****************************************************************** 249s *** Information on completed instruction 1: 249s *** The reduced virtual dimension DSU(2) = 1000 249s *** The total number of reduced MPS variables = 3039 249s *** Minimum energy encountered during all instructions = -39.8068131148457 249s *** Minimum energy encountered during the last sweep = -39.8068131148456 249s *** Maximum discarded weight during the last sweep = 0 249s ****************************************************************** 249s ******************************************** 249s *** 2-RDM and Correlations calculation *** 249s ******************************************** 249s N(N-1) = 90 249s Double trace of DMRG 2-RDM = 90 249s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148456 249s NOON of irrep A1 = [ 1.99996665511162 , 1.98461561016199 , 1.97509347182879 , 0.0231250712006096 , 0.0207621036401541 ]. 249s NOON of irrep B1 = [ 1.97509347151117 , 0.0231250725178858 ]. 249s NOON of irrep B2 = [ 1.97509347151285 , 0.0231250725149305 ]. 249s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356263920338206 , 0.084758316740833 , 0.120934368972551 , 0.113929844791629 , 0.107031859662971 , 0.108124279805008 , 0.103689948030613 , 0.108124279788479 , 0.103689948011039 ]. 249s Idistance(0) = 0.834026554049394 249s Idistance(1) = 2.05210424781016 249s Idistance(2) = 7.44398129768078 249s *************************************************** 249s *** Timing information 2-RDM and Correlations *** 249s *************************************************** 249s *** Elapsed wall time = 0.08036 seconds 249s *** |--> MPS gauge change = 0.005462 seconds 249s *** |--> Diagram calc = 0.006982 seconds 249s *** |--> Tensor update = 0.067303 seconds 249s *** |--> create = 0.010972 seconds 249s *** |--> destroy = 0.003675 seconds 249s *** |--> disk write = 0.023378 seconds 249s *** |--> disk read = 0.014619 seconds 249s *** |--> calc = 0.014438 seconds 249s *** Disk write bandwidth = 75.2391842925239 MB/s 249s *** Disk read bandwidth = 120.318876146838 MB/s 249s *************************************************** 249s FCI::Startup : Number of variables in the FCI vector = 4076 249s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 249s FCI::matvec : Wall time = 0.018896 seconds 249s FCI::matvec : Wall time = 0.011971 seconds 249s FCI::matvec : Wall time = 0.011987 seconds 249s FCI::matvec : Wall time = 0.012638 seconds 249s FCI::matvec : Wall time = 0.012085 seconds 249s FCI::matvec : Wall time = 0.01206 seconds 249s FCI::matvec : Wall time = 0.012102 seconds 249s FCI::matvec : Wall time = 0.012312 seconds 249s FCI::matvec : Wall time = 0.011963 seconds 249s FCI::matvec : Wall time = 0.012211 seconds 249s FCI::matvec : Wall time = 0.011749 seconds 249s FCI::matvec : Wall time = 0.011873 seconds 249s FCI::matvec : Wall time = 0.012395 seconds 249s FCI::matvec : Wall time = 0.012279 seconds 249s FCI::matvec : Wall time = 0.013365 seconds 249s FCI::matvec : Wall time = 0.01217 seconds 249s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 249s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -3.982156042849e-19 and intended S(S+1) = 0 249s FCI::Fill2RDM : Wall time = 0.095017 seconds 249s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 249s Info on DMRG::operators rm call to system: 0 249s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.1223271373424534e-07 249s ================> Did test 3 succeed : yes 249s 249s autopkgtest [16:10:40]: test pytest: -----------------------] 253s autopkgtest [16:10:44]: test pytest: - - - - - - - - - - results - - - - - - - - - - 253s pytest PASS 257s autopkgtest [16:10:48]: test bintest: preparing testbed 259s Reading package lists... 259s Building dependency tree... 259s Reading state information... 259s Solving dependencies... 260s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 271s autopkgtest [16:11:02]: test bintest: [----------------------- 273s 273s SRCDIR="$(pwd)" 273s cd $AUTOPKGTEST_TMP 273s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 273s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 273s 273s chemps2 --file=bintest.input 273s 273s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 273s 273s FCIDUMP = N2.CCPVDZ.FCIDUMP 273s GROUP = d2h 273s MULTIPLICITY = 1 273s NELECTRONS = 14 273s IRREP = Ag 273s EXCITATION = 0 273s SWEEP_STATES = [ 500 ; 1000 ] 273s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 273s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 273s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 273s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 273s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 273s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 273s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 273s SCF_STATE_AVG = FALSE 273s SCF_DIIS_THR = 0.01 273s SCF_GRAD_THR = 1e-07 273s SCF_MAX_ITER = 50 273s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 273s SCF_MOLDEN = 273s CASPT2_CALC = TRUE 273s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 273s CASPT2_IPEA = 0 273s CASPT2_IMAG = 0 273s CASPT2_CHECKPT = TRUE 273s CASPT2_CUMUL = FALSE 273s PRINT_CORR = FALSE 273s TMP_FOLDER = /tmp 273s 273s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 273s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 273s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 273s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 273s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 273s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 273s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 273s EdmistonRuedenberg::Optimize : Cost function at start = 6.09915995769044 273s Cost function at stop = 6.99966515471458 273s Gradient norm = 6.2659467061667e-11 after 10 iterations. 273s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.473172635779338 273s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958655533 273s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 273s 273s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 273s Copyright (C) 2013-2021 Sebastian Wouters 273s 273s This program is free software; you can redistribute it and/or modify 273s it under the terms of the GNU General Public License as published by 273s the Free Software Foundation; either version 2 of the License, or 273s (at your option) any later version. 273s 273s This program is distributed in the hope that it will be useful, 273s but WITHOUT ANY WARRANTY; without even the implied warranty of 273s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 273s GNU General Public License for more details. 273s 273s You should have received a copy of the GNU General Public License along 273s with this program; if not, write to the Free Software Foundation, Inc., 273s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 273s 273s Stats: nIt(DAVIDSON) = 8 273s Energy at sites (10, 11) is -102.518656656634 273s Stats: nIt(DAVIDSON) = 12 273s Energy at sites (9, 10) is -102.685271413665 273s Stats: nIt(DAVIDSON) = 21 273s Energy at sites (8, 9) is -103.751782999346 273s Stats: nIt(DAVIDSON) = 20 273s Energy at sites (7, 8) is -105.628980589712 274s Stats: nIt(DAVIDSON) = 27 274s Energy at sites (6, 7) is -107.32956687865 275s Stats: nIt(DAVIDSON) = 36 275s Energy at sites (5, 6) is -109.099678910724 276s Stats: nIt(DAVIDSON) = 8 276s Energy at sites (4, 5) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (3, 4) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (2, 3) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (1, 2) is -109.099687575542 276s ****************************************************************** 276s *** Information on left sweep 0 of instruction 0: 276s *** Elapsed wall time = 2.699806 seconds 276s *** |--> S.join = 0.00579 seconds 276s *** |--> S.solve = 2.477987 seconds 276s *** |--> S.split = 0.018959 seconds 276s *** |--> Tensor update = 0.196281 seconds 276s *** |--> create = 0.024321 seconds 276s *** |--> destroy = 0.005816 seconds 276s *** |--> disk write = 0.05775 seconds 276s *** |--> disk read = 0.027472 seconds 276s *** |--> calc = 0.080747 seconds 276s *** Disk write bandwidth = 328.22593259605 MB/s 276s *** Disk read bandwidth = 690.085289432479 MB/s 276s *** Minimum energy = -109.099687575542 276s *** Maximum discarded weight = 0 276s ****************************************************************** 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (0, 1) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (1, 2) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (2, 3) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (3, 4) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (4, 5) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (5, 6) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (6, 7) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (7, 8) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (8, 9) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (9, 10) is -109.099687575542 276s ****************************************************************** 276s *** Information on right sweep 0 of instruction 0: 276s *** Elapsed wall time = 0.340624 seconds 276s *** |--> S.join = 0.004529 seconds 276s *** |--> S.solve = 0.136673 seconds 276s *** |--> S.split = 0.021498 seconds 276s *** |--> Tensor update = 0.177384 seconds 276s *** |--> create = 0.025976 seconds 276s *** |--> destroy = 0.004479 seconds 276s *** |--> disk write = 0.048082 seconds 276s *** |--> disk read = 0.020154 seconds 276s *** |--> calc = 0.078558 seconds 276s *** Disk write bandwidth = 394.285243361114 MB/s 276s *** Disk read bandwidth = 940.510449906811 MB/s 276s *** Minimum energy = -109.099687575542 276s *** Maximum discarded weight = 0 276s *** Energy difference with respect to previous leftright sweep = 109.099687575542 276s ****************************************************************** 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (10, 11) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (9, 10) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (8, 9) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (7, 8) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (6, 7) is -109.099687575542 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (5, 6) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (4, 5) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (3, 4) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (2, 3) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (1, 2) is -109.099687575542 277s ****************************************************************** 277s *** Information on left sweep 1 of instruction 0: 277s *** Elapsed wall time = 0.379787 seconds 277s *** |--> S.join = 0.005561 seconds 277s *** |--> S.solve = 0.150086 seconds 277s *** |--> S.split = 0.020052 seconds 277s *** |--> Tensor update = 0.203583 seconds 277s *** |--> create = 0.023813 seconds 277s *** |--> destroy = 0.00597 seconds 277s *** |--> disk write = 0.060602 seconds 277s *** |--> disk read = 0.021778 seconds 277s *** |--> calc = 0.091267 seconds 277s *** Disk write bandwidth = 312.779241731657 MB/s 277s *** Disk read bandwidth = 870.512584777714 MB/s 277s *** Minimum energy = -109.099687575542 277s *** Maximum discarded weight = 0 277s ****************************************************************** 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (0, 1) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (1, 2) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (2, 3) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (3, 4) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (4, 5) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (5, 6) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (6, 7) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (7, 8) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (8, 9) is -109.099687575542 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (9, 10) is -109.099687575542 277s ****************************************************************** 277s *** Information on right sweep 1 of instruction 0: 277s *** Elapsed wall time = 0.332623 seconds 277s *** |--> S.join = 0.00554 seconds 277s *** |--> S.solve = 0.134238 seconds 277s *** |--> S.split = 0.018044 seconds 277s *** |--> Tensor update = 0.174364 seconds 277s *** |--> create = 0.024892 seconds 277s *** |--> destroy = 0.005034 seconds 277s *** |--> disk write = 0.052672 seconds 277s *** |--> disk read = 0.022952 seconds 277s *** |--> calc = 0.068658 seconds 277s *** Disk write bandwidth = 359.926015174838 MB/s 277s *** Disk read bandwidth = 825.856030298966 MB/s 277s *** Minimum energy = -109.099687575542 277s *** Maximum discarded weight = 0 277s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 277s ****************************************************************** 277s *** Information on completed instruction 0: 277s *** The reduced virtual dimension DSU(2) = 500 277s *** The total number of reduced MPS variables = 42088 277s *** Minimum energy encountered during all instructions = -109.099687575542 277s *** Minimum energy encountered during the last sweep = -109.099687575542 277s *** Maximum discarded weight during the last sweep = 0 277s ****************************************************************** 277s Stats: nIt(DAVIDSON) = 6 277s Energy at sites (10, 11) is -109.099687575545 277s Stats: nIt(DAVIDSON) = 8 277s Energy at sites (9, 10) is -109.099687575551 277s Stats: nIt(DAVIDSON) = 9 277s Energy at sites (8, 9) is -109.099687575554 277s Stats: nIt(DAVIDSON) = 12 277s Energy at sites (7, 8) is -109.09968757556 277s Stats: nIt(DAVIDSON) = 15 277s Energy at sites (6, 7) is -109.099687575567 278s Stats: nIt(DAVIDSON) = 15 278s Energy at sites (5, 6) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 9 278s Energy at sites (4, 5) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (3, 4) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (2, 3) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (1, 2) is -109.099687575573 278s ****************************************************************** 278s *** Information on left sweep 0 of instruction 1: 278s *** Elapsed wall time = 1.392311 seconds 278s *** |--> S.join = 0.003303 seconds 278s *** |--> S.solve = 1.200849 seconds 278s *** |--> S.split = 0.015796 seconds 278s *** |--> Tensor update = 0.171976 seconds 278s *** |--> create = 0.024248 seconds 278s *** |--> destroy = 0.004943 seconds 278s *** |--> disk write = 0.05121 seconds 278s *** |--> disk read = 0.019599 seconds 278s *** |--> calc = 0.071841 seconds 278s *** Disk write bandwidth = 370.143479934034 MB/s 278s *** Disk read bandwidth = 967.295426873262 MB/s 278s *** Minimum energy = -109.099687575573 278s *** Maximum discarded weight = 0 278s ****************************************************************** 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (0, 1) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (1, 2) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (2, 3) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (3, 4) is -109.099687575573 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (4, 5) is -109.099687575573 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (5, 6) is -109.099687575573 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (6, 7) is -109.099687575573 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (7, 8) is -109.099687575573 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (8, 9) is -109.099687575573 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (9, 10) is -109.099687575573 279s ****************************************************************** 279s *** Information on right sweep 0 of instruction 1: 279s *** Elapsed wall time = 0.286031 seconds 279s *** |--> S.join = 0.003172 seconds 279s *** |--> S.solve = 0.110976 seconds 279s *** |--> S.split = 0.012641 seconds 279s *** |--> Tensor update = 0.158711 seconds 279s *** |--> create = 0.023862 seconds 279s *** |--> destroy = 0.004734 seconds 279s *** |--> disk write = 0.051412 seconds 279s *** |--> disk read = 0.021126 seconds 279s *** |--> calc = 0.057417 seconds 279s *** Disk write bandwidth = 368.747044878415 MB/s 279s *** Disk read bandwidth = 897.237887315246 MB/s 279s *** Minimum energy = -109.099687575573 279s *** Maximum discarded weight = 0 279s *** Energy difference with respect to previous leftright sweep = 3.07807113131275e-11 279s ****************************************************************** 279s *** Information on completed instruction 1: 279s *** The reduced virtual dimension DSU(2) = 1000 279s *** The total number of reduced MPS variables = 42088 279s *** Minimum energy encountered during all instructions = -109.099687575573 279s *** Minimum energy encountered during the last sweep = -109.099687575573 279s *** Maximum discarded weight during the last sweep = 0 279s ****************************************************************** 279s ******************************************** 279s *** 2-RDM and Correlations calculation *** 279s ******************************************** 279s N(N-1) = 90 279s Double trace of DMRG 2-RDM = 90 279s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 279s NOON of irrep Ag = [ 1.99138016939322 , 1.97745435178451 , 0.00881882832714952 , 0.00388042269317161 ]. 279s NOON of irrep B2g = [ 0.0590230249085349 ]. 279s NOON of irrep B3g = [ 0.0590230249085364 ]. 279s NOON of irrep B1u = [ 1.97882815432533 , 0.019779646031555 , 0.00616290734220439 , 0.00047270937370614 ]. 279s NOON of irrep B2u = [ 1.94758838045604 ]. 279s NOON of irrep B3u = [ 1.94758838045604 ]. 279s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039928046881 , 1.34276475236752 , 0.843681999450267 , 1.11065680508801 , 0.219549550727666 , 0.219549550727669 , 0.840595716021294 , 1.38528984303407 , 1.1145442340466 , 0.651846653708184 , 0.205893588661654 , 0.205893588661651 ]. 279s Idistance(0) = 8.15621982451904 279s Idistance(1) = 11.0458234999759 279s Idistance(2) = 19.6814544476818 279s *************************************************** 279s *** Timing information 2-RDM and Correlations *** 279s *************************************************** 279s *** Elapsed wall time = 0.519719 seconds 279s *** |--> MPS gauge change = 0.009105 seconds 279s *** |--> Diagram calc = 0.10059 seconds 279s *** |--> Tensor update = 0.408538 seconds 279s *** |--> create = 0.052946 seconds 279s *** |--> destroy = 0.011718 seconds 279s *** |--> disk write = 0.106661 seconds 279s *** |--> disk read = 0.044712 seconds 279s *** |--> calc = 0.191846 seconds 279s *** Disk write bandwidth = 355.677951100991 MB/s 279s *** Disk read bandwidth = 848.473920700993 MB/s 279s *************************************************** 279s Info on DMRG::operators rm call to system: 0 279s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633384136 279s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 25 Davidson iterations. 279s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996937181 279s EdmistonRuedenberg::Optimize : Cost function at start = 6.74995659862543 279s Cost function at stop = 7.43226221253518 279s Gradient norm = 3.79911383196784e-10 after 7 iterations. 279s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.253310787457736 279s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659821492 279s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 279s 279s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 279s Copyright (C) 2013-2021 Sebastian Wouters 279s 279s This program is free software; you can redistribute it and/or modify 279s it under the terms of the GNU General Public License as published by 279s the Free Software Foundation; either version 2 of the License, or 279s (at your option) any later version. 279s 279s This program is distributed in the hope that it will be useful, 279s but WITHOUT ANY WARRANTY; without even the implied warranty of 279s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 279s GNU General Public License for more details. 279s 279s You should have received a copy of the GNU General Public License along 279s with this program; if not, write to the Free Software Foundation, Inc., 279s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 279s 279s Stats: nIt(DAVIDSON) = 6 279s Energy at sites (10, 11) is -102.457683326409 279s Stats: nIt(DAVIDSON) = 14 279s Energy at sites (9, 10) is -102.768901460869 279s Stats: nIt(DAVIDSON) = 19 279s Energy at sites (8, 9) is -104.005340500962 280s Stats: nIt(DAVIDSON) = 21 280s Energy at sites (7, 8) is -105.449413926185 280s Stats: nIt(DAVIDSON) = 25 280s Energy at sites (6, 7) is -107.923358127356 281s Stats: nIt(DAVIDSON) = 31 281s Energy at sites (5, 6) is -109.143309908319 282s Stats: nIt(DAVIDSON) = 8 282s Energy at sites (4, 5) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (3, 4) is -109.143312452714 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (2, 3) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (1, 2) is -109.143312452715 282s ****************************************************************** 282s *** Information on left sweep 0 of instruction 0: 282s *** Elapsed wall time = 2.305286 seconds 282s *** |--> S.join = 0.003974 seconds 282s *** |--> S.solve = 2.107605 seconds 282s *** |--> S.split = 0.015046 seconds 282s *** |--> Tensor update = 0.178271 seconds 282s *** |--> create = 0.02552 seconds 282s *** |--> destroy = 0.004937 seconds 282s *** |--> disk write = 0.049796 seconds 282s *** |--> disk read = 0.020129 seconds 282s *** |--> calc = 0.07776 seconds 282s *** Disk write bandwidth = 380.654020552291 MB/s 282s *** Disk read bandwidth = 941.826373455664 MB/s 282s *** Minimum energy = -109.143312452715 282s *** Maximum discarded weight = 0 282s ****************************************************************** 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (0, 1) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (1, 2) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (2, 3) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (3, 4) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (4, 5) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (5, 6) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (6, 7) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (7, 8) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (8, 9) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (9, 10) is -109.143312452715 282s ****************************************************************** 282s *** Information on right sweep 0 of instruction 0: 282s *** Elapsed wall time = 0.311816 seconds 282s *** |--> S.join = 0.003608 seconds 282s *** |--> S.solve = 0.121554 seconds 282s *** |--> S.split = 0.017429 seconds 282s *** |--> Tensor update = 0.168882 seconds 282s *** |--> create = 0.024802 seconds 282s *** |--> destroy = 0.004533 seconds 282s *** |--> disk write = 0.051299 seconds 282s *** |--> disk read = 0.020153 seconds 282s *** |--> calc = 0.06798 seconds 282s *** Disk write bandwidth = 369.559310538004 MB/s 282s *** Disk read bandwidth = 940.557118415217 MB/s 282s *** Minimum energy = -109.143312452715 282s *** Maximum discarded weight = 0 282s *** Energy difference with respect to previous leftright sweep = 109.143312452715 282s ****************************************************************** 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (10, 11) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (9, 10) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (8, 9) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (7, 8) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (6, 7) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (5, 6) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (4, 5) is -109.143312452714 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (3, 4) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (2, 3) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (1, 2) is -109.143312452715 282s ****************************************************************** 282s *** Information on left sweep 1 of instruction 0: 282s *** Elapsed wall time = 0.329622 seconds 282s *** |--> S.join = 0.005882 seconds 282s *** |--> S.solve = 0.130062 seconds 282s *** |--> S.split = 0.017154 seconds 282s *** |--> Tensor update = 0.176194 seconds 282s *** |--> create = 0.024396 seconds 282s *** |--> destroy = 0.005072 seconds 282s *** |--> disk write = 0.05113 seconds 282s *** |--> disk read = 0.021276 seconds 282s *** |--> calc = 0.07419 seconds 282s *** Disk write bandwidth = 370.722620915742 MB/s 282s *** Disk read bandwidth = 891.052033807533 MB/s 282s *** Minimum energy = -109.143312452715 282s *** Maximum discarded weight = 0 282s ****************************************************************** 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (0, 1) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (1, 2) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (2, 3) is -109.143312452715 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (3, 4) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (4, 5) is -109.143312452714 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (5, 6) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (6, 7) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (7, 8) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (8, 9) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (9, 10) is -109.143312452715 283s ****************************************************************** 283s *** Information on right sweep 1 of instruction 0: 283s *** Elapsed wall time = 0.30874 seconds 283s *** |--> S.join = 0.004045 seconds 283s *** |--> S.solve = 0.119618 seconds 283s *** |--> S.split = 0.016437 seconds 283s *** |--> Tensor update = 0.168244 seconds 283s *** |--> create = 0.025011 seconds 283s *** |--> destroy = 0.004822 seconds 283s *** |--> disk write = 0.050806 seconds 283s *** |--> disk read = 0.020409 seconds 283s *** |--> calc = 0.067038 seconds 283s *** Disk write bandwidth = 373.145358250779 MB/s 283s *** Disk read bandwidth = 928.759253634273 MB/s 283s *** Minimum energy = -109.143312452715 283s *** Maximum discarded weight = 0 283s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 283s ****************************************************************** 283s *** Information on completed instruction 0: 283s *** The reduced virtual dimension DSU(2) = 500 283s *** The total number of reduced MPS variables = 42088 283s *** Minimum energy encountered during all instructions = -109.143312452715 283s *** Minimum energy encountered during the last sweep = -109.143312452715 283s *** Maximum discarded weight during the last sweep = 0 283s ****************************************************************** 283s Stats: nIt(DAVIDSON) = 6 283s Energy at sites (10, 11) is -109.143312452716 283s Stats: nIt(DAVIDSON) = 9 283s Energy at sites (9, 10) is -109.143312452719 283s Stats: nIt(DAVIDSON) = 8 283s Energy at sites (8, 9) is -109.14331245272 283s Stats: nIt(DAVIDSON) = 10 283s Energy at sites (7, 8) is -109.143312452721 283s Stats: nIt(DAVIDSON) = 15 283s Energy at sites (6, 7) is -109.143312452724 284s Stats: nIt(DAVIDSON) = 14 284s Energy at sites (5, 6) is -109.143312452727 284s Stats: nIt(DAVIDSON) = 9 284s Energy at sites (4, 5) is -109.143312452728 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (3, 4) is -109.143312452728 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (2, 3) is -109.143312452728 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (1, 2) is -109.143312452728 284s ****************************************************************** 284s *** Information on left sweep 0 of instruction 1: 284s *** Elapsed wall time = 1.490232 seconds 284s *** |--> S.join = 0.005039 seconds 284s *** |--> S.solve = 1.259801 seconds 284s *** |--> S.split = 0.01716 seconds 284s *** |--> Tensor update = 0.207788 seconds 284s *** |--> create = 0.025645 seconds 284s *** |--> destroy = 0.00586 seconds 284s *** |--> disk write = 0.073847 seconds 284s *** |--> disk read = 0.024074 seconds 284s *** |--> calc = 0.078174 seconds 284s *** Disk write bandwidth = 256.679995225559 MB/s 284s *** Disk read bandwidth = 787.489535236731 MB/s 284s *** Minimum energy = -109.143312452728 284s *** Maximum discarded weight = 0 284s ****************************************************************** 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (0, 1) is -109.143312452728 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (1, 2) is -109.143312452728 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (2, 3) is -109.143312452728 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (3, 4) is -109.143312452728 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (4, 5) is -109.143312452728 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (5, 6) is -109.143312452728 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (6, 7) is -109.143312452728 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (7, 8) is -109.143312452728 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (8, 9) is -109.143312452728 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (9, 10) is -109.143312452728 285s ****************************************************************** 285s *** Information on right sweep 0 of instruction 1: 285s *** Elapsed wall time = 0.355391 seconds 285s *** |--> S.join = 0.005326 seconds 285s *** |--> S.solve = 0.128788 seconds 285s *** |--> S.split = 0.015754 seconds 285s *** |--> Tensor update = 0.205103 seconds 285s *** |--> create = 0.026222 seconds 285s *** |--> destroy = 0.006799 seconds 285s *** |--> disk write = 0.072683 seconds 285s *** |--> disk read = 0.03019 seconds 285s *** |--> calc = 0.069021 seconds 285s *** Disk write bandwidth = 260.831598465791 MB/s 285s *** Disk read bandwidth = 627.85848318721 MB/s 285s *** Minimum energy = -109.143312452728 285s *** Maximum discarded weight = 0 285s *** Energy difference with respect to previous leftright sweep = 1.29887212096946e-11 285s ****************************************************************** 285s *** Information on completed instruction 1: 285s *** The reduced virtual dimension DSU(2) = 1000 285s *** The total number of reduced MPS variables = 42088 285s *** Minimum energy encountered during all instructions = -109.143312452728 285s *** Minimum energy encountered during the last sweep = -109.143312452728 285s *** Maximum discarded weight during the last sweep = 0 285s ****************************************************************** 285s ******************************************** 285s *** 2-RDM and Correlations calculation *** 285s ******************************************** 285s N(N-1) = 90 285s Double trace of DMRG 2-RDM = 90 285s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 285s NOON of irrep Ag = [ 1.989340818006 , 1.97543589340248 , 0.00997224133126193 , 0.00429459168763558 ]. 285s NOON of irrep B2g = [ 0.0716418903091699 ]. 285s NOON of irrep B3g = [ 0.0716418903077464 ]. 285s NOON of irrep B1u = [ 1.97776037620497 , 0.02242958018094 , 0.007419535498991 , 0.000592114463099809 ]. 285s NOON of irrep B2u = [ 1.93473553430489 ]. 285s NOON of irrep B3u = [ 1.93473553430282 ]. 285s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404603664 , 1.35495487007505 , 1.17745864484034 , 0.911363901706855 , 0.255601236522397 , 0.255601236518397 , 0.693543029912868 , 1.13226800428525 , 1.38170397640038 , 0.689762987049773 , 0.243176982768674 , 0.243176982774029 ]. 285s Idistance(0) = 8.76697176698335 285s Idistance(1) = 11.6059903478448 285s Idistance(2) = 19.8581211350828 285s *************************************************** 285s *** Timing information 2-RDM and Correlations *** 285s *************************************************** 285s *** Elapsed wall time = 0.63194 seconds 285s *** |--> MPS gauge change = 0.011206 seconds 285s *** |--> Diagram calc = 0.114023 seconds 285s *** |--> Tensor update = 0.504912 seconds 285s *** |--> create = 0.056864 seconds 285s *** |--> destroy = 0.016227 seconds 285s *** |--> disk write = 0.147208 seconds 285s *** |--> disk read = 0.06397 seconds 285s *** |--> calc = 0.219898 seconds 285s *** Disk write bandwidth = 257.709947437523 MB/s 285s *** Disk read bandwidth = 593.043081794322 MB/s 285s *************************************************** 285s Info on DMRG::operators rm call to system: 0 285s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626265174 285s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 285s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947310374 285s EdmistonRuedenberg::Optimize : Cost function at start = 7.33371173496228 285s Cost function at stop = 7.72294718492639 285s Gradient norm = 1.19979386204654e-14 after 9 iterations. 285s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.436392514965063 285s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558184528 285s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 285s 285s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 285s Copyright (C) 2013-2021 Sebastian Wouters 285s 285s This program is free software; you can redistribute it and/or modify 285s it under the terms of the GNU General Public License as published by 285s the Free Software Foundation; either version 2 of the License, or 285s (at your option) any later version. 285s 285s This program is distributed in the hope that it will be useful, 285s but WITHOUT ANY WARRANTY; without even the implied warranty of 285s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 285s GNU General Public License for more details. 285s 285s You should have received a copy of the GNU General Public License along 285s with this program; if not, write to the Free Software Foundation, Inc., 285s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 285s 286s Stats: nIt(DAVIDSON) = 8 286s Energy at sites (10, 11) is -102.5677485909 286s Stats: nIt(DAVIDSON) = 12 286s Energy at sites (9, 10) is -102.83122205712 286s Stats: nIt(DAVIDSON) = 28 286s Energy at sites (8, 9) is -104.379909208243 286s Stats: nIt(DAVIDSON) = 15 286s Energy at sites (7, 8) is -105.685968993239 286s Stats: nIt(DAVIDSON) = 25 286s Energy at sites (6, 7) is -107.797841842766 288s Stats: nIt(DAVIDSON) = 32 288s Energy at sites (5, 6) is -109.149369230174 288s Stats: nIt(DAVIDSON) = 11 288s Energy at sites (4, 5) is -109.149378607074 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (3, 4) is -109.149378607074 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (2, 3) is -109.149378607074 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (1, 2) is -109.149378607074 288s ****************************************************************** 288s *** Information on left sweep 0 of instruction 0: 288s *** Elapsed wall time = 2.60321 seconds 288s *** |--> S.join = 0.003284 seconds 288s *** |--> S.solve = 2.38233 seconds 288s *** |--> S.split = 0.015062 seconds 288s *** |--> Tensor update = 0.202099 seconds 288s *** |--> create = 0.025658 seconds 288s *** |--> destroy = 0.005586 seconds 288s *** |--> disk write = 0.070532 seconds 288s *** |--> disk read = 0.021818 seconds 288s *** |--> calc = 0.078354 seconds 288s *** Disk write bandwidth = 268.743940444364 MB/s 288s *** Disk read bandwidth = 868.916631739347 MB/s 288s *** Minimum energy = -109.149378607074 288s *** Maximum discarded weight = 0 288s ****************************************************************** 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (0, 1) is -109.149378607074 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (1, 2) is -109.149378607074 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (2, 3) is -109.149378607074 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (3, 4) is -109.149378607074 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (4, 5) is -109.149378607074 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (5, 6) is -109.149378607074 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (6, 7) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (7, 8) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (8, 9) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (9, 10) is -109.149378607074 289s ****************************************************************** 289s *** Information on right sweep 0 of instruction 0: 289s *** Elapsed wall time = 0.345925 seconds 289s *** |--> S.join = 0.003849 seconds 289s *** |--> S.solve = 0.127446 seconds 289s *** |--> S.split = 0.016962 seconds 289s *** |--> Tensor update = 0.197258 seconds 289s *** |--> create = 0.025544 seconds 289s *** |--> destroy = 0.006762 seconds 289s *** |--> disk write = 0.07266 seconds 289s *** |--> disk read = 0.028951 seconds 289s *** |--> calc = 0.063169 seconds 289s *** Disk write bandwidth = 260.914162830843 MB/s 289s *** Disk read bandwidth = 654.728596850605 MB/s 289s *** Minimum energy = -109.149378607074 289s *** Maximum discarded weight = 0 289s *** Energy difference with respect to previous leftright sweep = 109.149378607074 289s ****************************************************************** 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (10, 11) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (9, 10) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (8, 9) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (7, 8) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (6, 7) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (5, 6) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (4, 5) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (3, 4) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (2, 3) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (1, 2) is -109.149378607074 289s ****************************************************************** 289s *** Information on left sweep 1 of instruction 0: 289s *** Elapsed wall time = 0.37408 seconds 289s *** |--> S.join = 0.005225 seconds 289s *** |--> S.solve = 0.135685 seconds 289s *** |--> S.split = 0.01979 seconds 289s *** |--> Tensor update = 0.212887 seconds 289s *** |--> create = 0.025496 seconds 289s *** |--> destroy = 0.006847 seconds 289s *** |--> disk write = 0.072701 seconds 289s *** |--> disk read = 0.028735 seconds 289s *** |--> calc = 0.078919 seconds 289s *** Disk write bandwidth = 260.726091902751 MB/s 289s *** Disk read bandwidth = 659.753717462644 MB/s 289s *** Minimum energy = -109.149378607074 289s *** Maximum discarded weight = 0 289s ****************************************************************** 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (0, 1) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (1, 2) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (2, 3) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (3, 4) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (4, 5) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (5, 6) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (6, 7) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (7, 8) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (8, 9) is -109.149378607074 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (9, 10) is -109.149378607074 289s ****************************************************************** 289s *** Information on right sweep 1 of instruction 0: 289s *** Elapsed wall time = 0.32477 seconds 289s *** |--> S.join = 0.004961 seconds 289s *** |--> S.solve = 0.131615 seconds 289s *** |--> S.split = 0.019121 seconds 289s *** |--> Tensor update = 0.168703 seconds 289s *** |--> create = 0.024402 seconds 289s *** |--> destroy = 0.004967 seconds 289s *** |--> disk write = 0.050843 seconds 289s *** |--> disk read = 0.021846 seconds 289s *** |--> calc = 0.066525 seconds 289s *** Disk write bandwidth = 372.873809005941 MB/s 289s *** Disk read bandwidth = 867.666740246355 MB/s 289s *** Minimum energy = -109.149378607074 289s *** Maximum discarded weight = 0 289s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 289s ****************************************************************** 289s *** Information on completed instruction 0: 289s *** The reduced virtual dimension DSU(2) = 500 289s *** The total number of reduced MPS variables = 42088 289s *** Minimum energy encountered during all instructions = -109.149378607074 289s *** Minimum energy encountered during the last sweep = -109.149378607074 289s *** Maximum discarded weight during the last sweep = 0 289s ****************************************************************** 289s Stats: nIt(DAVIDSON) = 6 289s Energy at sites (10, 11) is -109.149378607075 289s Stats: nIt(DAVIDSON) = 8 289s Energy at sites (9, 10) is -109.149378607077 289s Stats: nIt(DAVIDSON) = 8 289s Energy at sites (8, 9) is -109.149378607077 289s Stats: nIt(DAVIDSON) = 11 289s Energy at sites (7, 8) is -109.149378607078 289s Stats: nIt(DAVIDSON) = 14 289s Energy at sites (6, 7) is -109.14937860708 290s Stats: nIt(DAVIDSON) = 15 290s Energy at sites (5, 6) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 8 291s Energy at sites (4, 5) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (3, 4) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (2, 3) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (1, 2) is -109.149378607082 291s ****************************************************************** 291s *** Information on left sweep 0 of instruction 1: 291s *** Elapsed wall time = 1.594192 seconds 291s *** |--> S.join = 0.005496 seconds 291s *** |--> S.solve = 1.359227 seconds 291s *** |--> S.split = 0.026626 seconds 291s *** |--> Tensor update = 0.202436 seconds 291s *** |--> create = 0.025373 seconds 291s *** |--> destroy = 0.005515 seconds 291s *** |--> disk write = 0.054676 seconds 291s *** |--> disk read = 0.021086 seconds 291s *** |--> calc = 0.095654 seconds 291s *** Disk write bandwidth = 346.679486564889 MB/s 291s *** Disk read bandwidth = 899.081052418148 MB/s 291s *** Minimum energy = -109.149378607082 291s *** Maximum discarded weight = 0 291s ****************************************************************** 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (0, 1) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (1, 2) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (2, 3) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (3, 4) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (4, 5) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (5, 6) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (6, 7) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (7, 8) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (8, 9) is -109.149378607082 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (9, 10) is -109.149378607082 291s ****************************************************************** 291s *** Information on right sweep 0 of instruction 1: 291s *** Elapsed wall time = 0.381503 seconds 291s *** |--> S.join = 0.006252 seconds 291s *** |--> S.solve = 0.157622 seconds 291s *** |--> S.split = 0.021212 seconds 291s *** |--> Tensor update = 0.195966 seconds 291s *** |--> create = 0.025448 seconds 291s *** |--> destroy = 0.005249 seconds 291s *** |--> disk write = 0.056831 seconds 291s *** |--> disk read = 0.023135 seconds 291s *** |--> calc = 0.085165 seconds 291s *** Disk write bandwidth = 333.585949064579 MB/s 291s *** Disk read bandwidth = 819.3234323502 MB/s 291s *** Minimum energy = -109.149378607082 291s *** Maximum discarded weight = 0 291s *** Energy difference with respect to previous leftright sweep = 8.69704308570363e-12 291s ****************************************************************** 291s *** Information on completed instruction 1: 291s *** The reduced virtual dimension DSU(2) = 1000 291s *** The total number of reduced MPS variables = 42088 291s *** Minimum energy encountered during all instructions = -109.149378607082 291s *** Minimum energy encountered during the last sweep = -109.149378607082 291s *** Maximum discarded weight during the last sweep = 0 291s ****************************************************************** 291s ******************************************** 291s *** 2-RDM and Correlations calculation *** 291s ******************************************** 292s N(N-1) = 90 292s Double trace of DMRG 2-RDM = 90.0000000000001 292s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 292s NOON of irrep Ag = [ 1.98861892590071 , 1.97502820964036 , 0.00988280515716537 , 0.00514180126110509 ]. 292s NOON of irrep B2g = [ 0.0701062703844436 ]. 292s NOON of irrep B3g = [ 0.0701062703845361 ]. 292s NOON of irrep B1u = [ 1.9775859608863 , 0.0231015581163452 , 0.00746073420901507 , 0.00158782268130097 ]. 292s NOON of irrep B2u = [ 1.93568982068925 ]. 292s NOON of irrep B3u = [ 1.93568982068948 ]. 292s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974548907 , 1.37140388854148 , 1.2822353408916 , 1.01810798404258 , 0.252505064491732 , 0.252505064491612 , 1.18520320733254 , 0.872667193532128 , 1.38495216266833 , 0.42709349940954 , 0.241122234991398 , 0.241122234991231 ]. 292s Idistance(0) = 8.80571697757316 292s Idistance(1) = 12.3226220369338 292s Idistance(2) = 21.9944373186201 292s *************************************************** 292s *** Timing information 2-RDM and Correlations *** 292s *************************************************** 292s *** Elapsed wall time = 0.659848 seconds 292s *** |--> MPS gauge change = 0.0297340000000001 seconds 292s *** |--> Diagram calc = 0.110702 seconds 292s *** |--> Tensor update = 0.517427 seconds 292s *** |--> create = 0.054545 seconds 292s *** |--> destroy = 0.014865 seconds 292s *** |--> disk write = 0.143265 seconds 292s *** |--> disk read = 0.063377 seconds 292s *** |--> calc = 0.240746 seconds 292s *** Disk write bandwidth = 264.802749746155 MB/s 292s *** Disk read bandwidth = 598.592011966215 MB/s 292s *************************************************** 292s Info on DMRG::operators rm call to system: 0 292s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125591171625 293s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 293s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831969177 294s EdmistonRuedenberg::Optimize : Cost function at start = 7.26098526544504 294s Cost function at stop = 7.87707191101714 294s Gradient norm = 2.07173020857872e-10 after 10 iterations. 294s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.698240024652765 295s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682778167 295s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 295s 295s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 295s Copyright (C) 2013-2021 Sebastian Wouters 295s 295s This program is free software; you can redistribute it and/or modify 295s it under the terms of the GNU General Public License as published by 295s the Free Software Foundation; either version 2 of the License, or 295s (at your option) any later version. 295s 295s This program is distributed in the hope that it will be useful, 295s but WITHOUT ANY WARRANTY; without even the implied warranty of 295s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 295s GNU General Public License for more details. 295s 295s You should have received a copy of the GNU General Public License along 295s with this program; if not, write to the Free Software Foundation, Inc., 295s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 295s 295s Stats: nIt(DAVIDSON) = 8 295s Energy at sites (10, 11) is -101.454567087457 295s Stats: nIt(DAVIDSON) = 14 295s Energy at sites (9, 10) is -101.87345976563 295s Stats: nIt(DAVIDSON) = 25 295s Energy at sites (8, 9) is -103.450190515461 295s Stats: nIt(DAVIDSON) = 17 295s Energy at sites (7, 8) is -105.041941003319 295s Stats: nIt(DAVIDSON) = 25 295s Energy at sites (6, 7) is -107.690066364739 297s Stats: nIt(DAVIDSON) = 32 297s Energy at sites (5, 6) is -109.150895685448 298s Stats: nIt(DAVIDSON) = 11 298s Energy at sites (4, 5) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (3, 4) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (2, 3) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (1, 2) is -109.150914172588 298s ****************************************************************** 298s *** Information on left sweep 0 of instruction 0: 298s *** Elapsed wall time = 2.928471 seconds 298s *** |--> S.join = 0.00691 seconds 298s *** |--> S.solve = 2.704586 seconds 298s *** |--> S.split = 0.023222 seconds 298s *** |--> Tensor update = 0.193317 seconds 298s *** |--> create = 0.025003 seconds 298s *** |--> destroy = 0.004918 seconds 298s *** |--> disk write = 0.051004 seconds 298s *** |--> disk read = 0.021762 seconds 298s *** |--> calc = 0.090483 seconds 298s *** Disk write bandwidth = 371.638452031642 MB/s 298s *** Disk read bandwidth = 871.152608734908 MB/s 298s *** Minimum energy = -109.150914172588 298s *** Maximum discarded weight = 0 298s ****************************************************************** 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (0, 1) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (1, 2) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (2, 3) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (3, 4) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (4, 5) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (5, 6) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (6, 7) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (7, 8) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (8, 9) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (9, 10) is -109.150914172588 298s ****************************************************************** 298s *** Information on right sweep 0 of instruction 0: 298s *** Elapsed wall time = 0.386319 seconds 298s *** |--> S.join = 0.009282 seconds 298s *** |--> S.solve = 0.16388 seconds 298s *** |--> S.split = 0.022113 seconds 298s *** |--> Tensor update = 0.190598 seconds 298s *** |--> create = 0.024873 seconds 298s *** |--> destroy = 0.005137 seconds 298s *** |--> disk write = 0.047975 seconds 298s *** |--> disk read = 0.019468 seconds 298s *** |--> calc = 0.093005 seconds 298s *** Disk write bandwidth = 395.164628896072 MB/s 298s *** Disk read bandwidth = 973.651510551771 MB/s 298s *** Minimum energy = -109.150914172588 298s *** Maximum discarded weight = 0 298s *** Energy difference with respect to previous leftright sweep = 109.150914172588 298s ****************************************************************** 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (10, 11) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (9, 10) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (8, 9) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (7, 8) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (6, 7) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (5, 6) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (4, 5) is -109.150914172588 298s Stats: nIt(DAVIDSON) = 1 298s Energy at sites (3, 4) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (2, 3) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (1, 2) is -109.150914172588 299s ****************************************************************** 299s *** Information on left sweep 1 of instruction 0: 299s *** Elapsed wall time = 0.392226 seconds 299s *** |--> S.join = 0.008612 seconds 299s *** |--> S.solve = 0.16233 seconds 299s *** |--> S.split = 0.022107 seconds 299s *** |--> Tensor update = 0.198656 seconds 299s *** |--> create = 0.024363 seconds 299s *** |--> destroy = 0.005821 seconds 299s *** |--> disk write = 0.050253 seconds 299s *** |--> disk read = 0.019596 seconds 299s *** |--> calc = 0.098446 seconds 299s *** Disk write bandwidth = 377.192358812845 MB/s 299s *** Disk read bandwidth = 967.443512517303 MB/s 299s *** Minimum energy = -109.150914172588 299s *** Maximum discarded weight = 0 299s ****************************************************************** 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (0, 1) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (1, 2) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (2, 3) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (3, 4) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (4, 5) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (5, 6) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (6, 7) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (7, 8) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (8, 9) is -109.150914172588 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (9, 10) is -109.150914172588 299s ****************************************************************** 299s *** Information on right sweep 1 of instruction 0: 299s *** Elapsed wall time = 0.400949 seconds 299s *** |--> S.join = 0.008202 seconds 299s *** |--> S.solve = 0.164125 seconds 299s *** |--> S.split = 0.023011 seconds 299s *** |--> Tensor update = 0.205107 seconds 299s *** |--> create = 0.025348 seconds 299s *** |--> destroy = 0.005686 seconds 299s *** |--> disk write = 0.05321 seconds 299s *** |--> disk read = 0.027398 seconds 299s *** |--> calc = 0.093295 seconds 299s *** Disk write bandwidth = 356.286845917855 MB/s 299s *** Disk read bandwidth = 691.840557975833 MB/s 299s *** Minimum energy = -109.150914172588 299s *** Maximum discarded weight = 0 299s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 299s ****************************************************************** 299s *** Information on completed instruction 0: 299s *** The reduced virtual dimension DSU(2) = 500 299s *** The total number of reduced MPS variables = 42088 299s *** Minimum energy encountered during all instructions = -109.150914172588 299s *** Minimum energy encountered during the last sweep = -109.150914172588 299s *** Maximum discarded weight during the last sweep = 0 299s ****************************************************************** 299s Stats: nIt(DAVIDSON) = 6 299s Energy at sites (10, 11) is -109.15091417259 299s Stats: nIt(DAVIDSON) = 8 299s Energy at sites (9, 10) is -109.150914172594 299s Stats: nIt(DAVIDSON) = 9 299s Energy at sites (8, 9) is -109.150914172595 299s Stats: nIt(DAVIDSON) = 11 299s Energy at sites (7, 8) is -109.150914172596 299s Stats: nIt(DAVIDSON) = 15 299s Energy at sites (6, 7) is -109.150914172599 300s Stats: nIt(DAVIDSON) = 16 300s Energy at sites (5, 6) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 9 301s Energy at sites (4, 5) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (3, 4) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (2, 3) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (1, 2) is -109.150914172603 301s ****************************************************************** 301s *** Information on left sweep 0 of instruction 1: 301s *** Elapsed wall time = 1.772193 seconds 301s *** |--> S.join = 0.007738 seconds 301s *** |--> S.solve = 1.548524 seconds 301s *** |--> S.split = 0.02565 seconds 301s *** |--> Tensor update = 0.189856 seconds 301s *** |--> create = 0.0237950000000001 seconds 301s *** |--> destroy = 0.004528 seconds 301s *** |--> disk write = 0.047834 seconds 301s *** |--> disk read = 0.019995 seconds 301s *** |--> calc = 0.093562 seconds 301s *** Disk write bandwidth = 396.267249392103 MB/s 301s *** Disk read bandwidth = 948.138188111481 MB/s 301s *** Minimum energy = -109.150914172603 301s *** Maximum discarded weight = 0 301s ****************************************************************** 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (0, 1) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (1, 2) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (2, 3) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (3, 4) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (4, 5) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (5, 6) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (6, 7) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (7, 8) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (8, 9) is -109.150914172603 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (9, 10) is -109.150914172603 301s ****************************************************************** 301s *** Information on right sweep 0 of instruction 1: 301s *** Elapsed wall time = 0.375231 seconds 301s *** |--> S.join = 0.006554 seconds 301s *** |--> S.solve = 0.154947 seconds 301s *** |--> S.split = 0.020542 seconds 301s *** |--> Tensor update = 0.192824 seconds 301s *** |--> create = 0.024039 seconds 301s *** |--> destroy = 0.005046 seconds 301s *** |--> disk write = 0.046596 seconds 301s *** |--> disk read = 0.020335 seconds 301s *** |--> calc = 0.096684 seconds 301s *** Disk write bandwidth = 406.859452985 MB/s 301s *** Disk read bandwidth = 932.139051262448 MB/s 301s *** Minimum energy = -109.150914172603 301s *** Maximum discarded weight = 0 301s *** Energy difference with respect to previous leftright sweep = 1.54898316395702e-11 301s ****************************************************************** 301s *** Information on completed instruction 1: 301s *** The reduced virtual dimension DSU(2) = 1000 301s *** The total number of reduced MPS variables = 42088 301s *** Minimum energy encountered during all instructions = -109.150914172603 301s *** Minimum energy encountered during the last sweep = -109.150914172603 301s *** Maximum discarded weight during the last sweep = 0 301s ****************************************************************** 301s ******************************************** 301s *** 2-RDM and Correlations calculation *** 301s ******************************************** 301s N(N-1) = 90 301s Double trace of DMRG 2-RDM = 90.0000000000002 301s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 301s NOON of irrep Ag = [ 1.98864246342497 , 1.97519337912828 , 0.00985677964924493 , 0.00495862581957245 ]. 301s NOON of irrep B2g = [ 0.0698373260712792 ]. 301s NOON of irrep B3g = [ 0.0698373260710548 ]. 301s NOON of irrep B1u = [ 1.97763471148067 , 0.0232962910518443 , 0.00728450233045753 , 0.00165114695591984 ]. 301s NOON of irrep B2u = [ 1.93590372400844 ]. 301s NOON of irrep B3u = [ 1.93590372400831 ]. 302s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443540385 , 1.32233847824498 , 1.37743596605534 , 1.20957616758922 , 0.251680292829626 , 0.251680292829037 , 0.997129133872599 , 1.23868729803835 , 1.38041394514291 , 0.274752993048306 , 0.240397040765263 , 0.240397040765672 ]. 302s Idistance(0) = 8.87873562172301 302s Idistance(1) = 11.8185569999568 302s Idistance(2) = 20.4673314635398 302s *************************************************** 302s *** Timing information 2-RDM and Correlations *** 302s *************************************************** 302s *** Elapsed wall time = 0.638838 seconds 302s *** |--> MPS gauge change = 0.032735 seconds 302s *** |--> Diagram calc = 0.106649 seconds 302s *** |--> Tensor update = 0.497472 seconds 302s *** |--> create = 0.056248 seconds 302s *** |--> destroy = 0.014544 seconds 302s *** |--> disk write = 0.126702 seconds 302s *** |--> disk read = 0.052346 seconds 302s *** |--> calc = 0.246996 seconds 302s *** Disk write bandwidth = 299.41884060538 MB/s 302s *** Disk read bandwidth = 724.73476373329 MB/s 302s *************************************************** 302s Info on DMRG::operators rm call to system: 0 302s DMRGSCF::construct_gradient : Norm of the gradient = 0.0031669192542794 303s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 303s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149152779 303s EdmistonRuedenberg::Optimize : Cost function at start = 7.18179401772237 304s Cost function at stop = 7.91403326247253 304s Gradient norm = 8.67251620646114e-12 after 7 iterations. 304s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.696932386334793 304s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480762385 304s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 304s 304s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 304s Copyright (C) 2013-2021 Sebastian Wouters 304s 304s This program is free software; you can redistribute it and/or modify 304s it under the terms of the GNU General Public License as published by 304s the Free Software Foundation; either version 2 of the License, or 304s (at your option) any later version. 304s 304s This program is distributed in the hope that it will be useful, 304s but WITHOUT ANY WARRANTY; without even the implied warranty of 304s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 304s GNU General Public License for more details. 304s 304s You should have received a copy of the GNU General Public License along 304s with this program; if not, write to the Free Software Foundation, Inc., 304s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 304s 304s Stats: nIt(DAVIDSON) = 8 304s Energy at sites (10, 11) is -101.727576009111 305s Stats: nIt(DAVIDSON) = 16 305s Energy at sites (9, 10) is -102.2487869876 305s Stats: nIt(DAVIDSON) = 16 305s Energy at sites (8, 9) is -103.169178074155 305s Stats: nIt(DAVIDSON) = 20 305s Energy at sites (7, 8) is -105.047129491494 305s Stats: nIt(DAVIDSON) = 27 305s Energy at sites (6, 7) is -107.699391497115 307s Stats: nIt(DAVIDSON) = 37 307s Energy at sites (5, 6) is -109.151021790113 307s Stats: nIt(DAVIDSON) = 11 307s Energy at sites (4, 5) is -109.151034664744 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (3, 4) is -109.151034664744 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (2, 3) is -109.151034664744 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (1, 2) is -109.151034664744 307s ****************************************************************** 307s *** Information on left sweep 0 of instruction 0: 307s *** Elapsed wall time = 3.209912 seconds 307s *** |--> S.join = 0.005935 seconds 307s *** |--> S.solve = 2.963505 seconds 307s *** |--> S.split = 0.025217 seconds 307s *** |--> Tensor update = 0.214679 seconds 307s *** |--> create = 0.025447 seconds 307s *** |--> destroy = 0.00566 seconds 307s *** |--> disk write = 0.061642 seconds 307s *** |--> disk read = 0.025131 seconds 307s *** |--> calc = 0.09663 seconds 307s *** Disk write bandwidth = 307.502151251125 MB/s 307s *** Disk read bandwidth = 754.36803435156 MB/s 307s *** Minimum energy = -109.151034664744 307s *** Maximum discarded weight = 0 307s ****************************************************************** 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (0, 1) is -109.151034664744 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (1, 2) is -109.151034664744 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (2, 3) is -109.151034664744 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (3, 4) is -109.151034664744 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (4, 5) is -109.151034664744 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (5, 6) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (6, 7) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (7, 8) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (8, 9) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (9, 10) is -109.151034664744 308s ****************************************************************** 308s *** Information on right sweep 0 of instruction 0: 308s *** Elapsed wall time = 0.419108 seconds 308s *** |--> S.join = 0.008081 seconds 308s *** |--> S.solve = 0.16578 seconds 308s *** |--> S.split = 0.023043 seconds 308s *** |--> Tensor update = 0.221658 seconds 308s *** |--> create = 0.025447 seconds 308s *** |--> destroy = 0.007823 seconds 308s *** |--> disk write = 0.068873 seconds 308s *** |--> disk read = 0.027771 seconds 308s *** |--> calc = 0.091521 seconds 308s *** Disk write bandwidth = 275.260596624063 MB/s 308s *** Disk read bandwidth = 682.548255641564 MB/s 308s *** Minimum energy = -109.151034664744 308s *** Maximum discarded weight = 0 308s *** Energy difference with respect to previous leftright sweep = 109.151034664744 308s ****************************************************************** 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (10, 11) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (9, 10) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (8, 9) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (7, 8) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (6, 7) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (5, 6) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (4, 5) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (3, 4) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (2, 3) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (1, 2) is -109.151034664744 308s ****************************************************************** 308s *** Information on left sweep 1 of instruction 0: 308s *** Elapsed wall time = 0.420688 seconds 308s *** |--> S.join = 0.008284 seconds 308s *** |--> S.solve = 0.165127 seconds 308s *** |--> S.split = 0.024356 seconds 308s *** |--> Tensor update = 0.222443 seconds 308s *** |--> create = 0.025261 seconds 308s *** |--> destroy = 0.005292 seconds 308s *** |--> disk write = 0.060139 seconds 308s *** |--> disk read = 0.019902 seconds 308s *** |--> calc = 0.111688 seconds 308s *** Disk write bandwidth = 315.187276267013 MB/s 308s *** Disk read bandwidth = 952.568740392376 MB/s 308s *** Minimum energy = -109.151034664744 308s *** Maximum discarded weight = 0 308s ****************************************************************** 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (0, 1) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (1, 2) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (2, 3) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (3, 4) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (4, 5) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (5, 6) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (6, 7) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (7, 8) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (8, 9) is -109.151034664744 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (9, 10) is -109.151034664744 308s ****************************************************************** 308s *** Information on right sweep 1 of instruction 0: 308s *** Elapsed wall time = 0.418752 seconds 308s *** |--> S.join = 0.006663 seconds 308s *** |--> S.solve = 0.164255 seconds 308s *** |--> S.split = 0.024103 seconds 308s *** |--> Tensor update = 0.223206 seconds 308s *** |--> create = 0.026378 seconds 308s *** |--> destroy = 0.006631 seconds 308s *** |--> disk write = 0.06881 seconds 308s *** |--> disk read = 0.027197 seconds 308s *** |--> calc = 0.093993 seconds 308s *** Disk write bandwidth = 275.512615481602 MB/s 308s *** Disk read bandwidth = 696.953620157439 MB/s 308s *** Minimum energy = -109.151034664744 308s *** Maximum discarded weight = 0 308s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 308s ****************************************************************** 308s *** Information on completed instruction 0: 308s *** The reduced virtual dimension DSU(2) = 500 308s *** The total number of reduced MPS variables = 42088 308s *** Minimum energy encountered during all instructions = -109.151034664744 308s *** Minimum energy encountered during the last sweep = -109.151034664744 308s *** Maximum discarded weight during the last sweep = 0 308s ****************************************************************** 308s Stats: nIt(DAVIDSON) = 6 308s Energy at sites (10, 11) is -109.151034664748 308s Stats: nIt(DAVIDSON) = 8 308s Energy at sites (9, 10) is -109.151034664751 309s Stats: nIt(DAVIDSON) = 9 309s Energy at sites (8, 9) is -109.151034664752 309s Stats: nIt(DAVIDSON) = 10 309s Energy at sites (7, 8) is -109.151034664754 309s Stats: nIt(DAVIDSON) = 15 309s Energy at sites (6, 7) is -109.151034664758 310s Stats: nIt(DAVIDSON) = 15 310s Energy at sites (5, 6) is -109.151034664763 310s Stats: nIt(DAVIDSON) = 9 310s Energy at sites (4, 5) is -109.151034664763 310s Stats: nIt(DAVIDSON) = 1 310s Energy at sites (3, 4) is -109.151034664763 310s Stats: nIt(DAVIDSON) = 1 310s Energy at sites (2, 3) is -109.151034664763 310s Stats: nIt(DAVIDSON) = 1 310s Energy at sites (1, 2) is -109.151034664763 310s ****************************************************************** 310s *** Information on left sweep 0 of instruction 1: 310s *** Elapsed wall time = 1.791411 seconds 310s *** |--> S.join = 0.00649 seconds 310s *** |--> S.solve = 1.531744 seconds 310s *** |--> S.split = 0.024332 seconds 310s *** |--> Tensor update = 0.228247 seconds 310s *** |--> create = 0.02656 seconds 310s *** |--> destroy = 0.006309 seconds 310s *** |--> disk write = 0.063278 seconds 310s *** |--> disk read = 0.027101 seconds 310s *** |--> calc = 0.10482 seconds 310s *** Disk write bandwidth = 299.551939179839 MB/s 310s *** Disk read bandwidth = 699.532233913474 MB/s 310s *** Minimum energy = -109.151034664763 310s *** Maximum discarded weight = 0 310s ****************************************************************** 310s Stats: nIt(DAVIDSON) = 1 310s Energy at sites (0, 1) is -109.151034664763 310s Stats: nIt(DAVIDSON) = 1 310s Energy at sites (1, 2) is -109.151034664763 310s Stats: nIt(DAVIDSON) = 1 310s Energy at sites (2, 3) is -109.151034664763 310s Stats: nIt(DAVIDSON) = 1 310s Energy at sites (3, 4) is -109.151034664763 310s Stats: nIt(DAVIDSON) = 1 310s Energy at sites (4, 5) is -109.151034664763 310s Stats: nIt(DAVIDSON) = 1 310s Energy at sites (5, 6) is -109.151034664763 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (6, 7) is -109.151034664763 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (7, 8) is -109.151034664763 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (8, 9) is -109.151034664763 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (9, 10) is -109.151034664763 311s ****************************************************************** 311s *** Information on right sweep 0 of instruction 1: 311s *** Elapsed wall time = 0.396874 seconds 311s *** |--> S.join = 0.00767 seconds 311s *** |--> S.solve = 0.166825 seconds 311s *** |--> S.split = 0.025946 seconds 311s *** |--> Tensor update = 0.195996 seconds 311s *** |--> create = 0.024252 seconds 311s *** |--> destroy = 0.006052 seconds 311s *** |--> disk write = 0.055694 seconds 311s *** |--> disk read = 0.020829 seconds 311s *** |--> calc = 0.088989 seconds 311s *** Disk write bandwidth = 340.396148082182 MB/s 311s *** Disk read bandwidth = 910.031571723168 MB/s 311s *** Minimum energy = -109.151034664763 311s *** Maximum discarded weight = 0 311s *** Energy difference with respect to previous leftright sweep = 1.91278104466619e-11 311s ****************************************************************** 311s *** Information on completed instruction 1: 311s *** The reduced virtual dimension DSU(2) = 1000 311s *** The total number of reduced MPS variables = 42088 311s *** Minimum energy encountered during all instructions = -109.151034664763 311s *** Minimum energy encountered during the last sweep = -109.151034664763 311s *** Maximum discarded weight during the last sweep = 0 311s ****************************************************************** 311s ******************************************** 311s *** 2-RDM and Correlations calculation *** 311s ******************************************** 311s N(N-1) = 90 311s Double trace of DMRG 2-RDM = 90.0000000000001 311s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 311s NOON of irrep Ag = [ 1.98869660454221 , 1.97530844266282 , 0.00985101901683725 , 0.00479449839437702 ]. 311s NOON of irrep B2g = [ 0.0697683231358329 ]. 311s NOON of irrep B3g = [ 0.0697683231342816 ]. 311s NOON of irrep B1u = [ 1.97772256216889 , 0.0233101297820052 , 0.00722894183466193 , 0.00160659948500614 ]. 311s NOON of irrep B2u = [ 1.93597227792217 ]. 311s NOON of irrep B3u = [ 1.93597227792092 ]. 311s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695776365 , 1.33488141752299 , 1.37923980298286 , 1.2056941582261 , 0.251426440777586 , 0.251426440774256 , 1.0370635150609 , 1.36923058153206 , 1.26780149241673 , 0.232057489492268 , 0.240142752200514 , 0.240142752203354 ]. 311s Idistance(0) = 8.93895094417382 311s Idistance(1) = 11.6815131456471 311s Idistance(2) = 19.8834148462622 311s *************************************************** 311s *** Timing information 2-RDM and Correlations *** 311s *************************************************** 311s *** Elapsed wall time = 0.61328 seconds 311s *** |--> MPS gauge change = 0.03515 seconds 311s *** |--> Diagram calc = 0.107402 seconds 311s *** |--> Tensor update = 0.469316 seconds 311s *** |--> create = 0.053361 seconds 311s *** |--> destroy = 0.012362 seconds 311s *** |--> disk write = 0.105354 seconds 311s *** |--> disk read = 0.045658 seconds 311s *** |--> calc = 0.252025 seconds 311s *** Disk write bandwidth = 360.090418421539 MB/s 311s *** Disk read bandwidth = 830.894168434509 MB/s 311s *************************************************** 311s Info on DMRG::operators rm call to system: 0 312s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128457577 313s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 313s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246476908 313s EdmistonRuedenberg::Optimize : Cost function at start = 7.19664812825262 314s Cost function at stop = 7.92105453052877 314s Gradient norm = 2.18644164292672e-14 after 8 iterations. 314s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.790546443567314 314s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844224129 314s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 314s 314s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 314s Copyright (C) 2013-2021 Sebastian Wouters 314s 314s This program is free software; you can redistribute it and/or modify 314s it under the terms of the GNU General Public License as published by 314s the Free Software Foundation; either version 2 of the License, or 314s (at your option) any later version. 314s 314s This program is distributed in the hope that it will be useful, 314s but WITHOUT ANY WARRANTY; without even the implied warranty of 314s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 314s GNU General Public License for more details. 314s 314s You should have received a copy of the GNU General Public License along 314s with this program; if not, write to the Free Software Foundation, Inc., 314s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 314s 314s Stats: nIt(DAVIDSON) = 8 314s Energy at sites (10, 11) is -101.563130379497 314s Stats: nIt(DAVIDSON) = 14 314s Energy at sites (9, 10) is -102.286607737685 314s Stats: nIt(DAVIDSON) = 17 314s Energy at sites (8, 9) is -103.112705060447 314s Stats: nIt(DAVIDSON) = 17 314s Energy at sites (7, 8) is -105.104886348209 315s Stats: nIt(DAVIDSON) = 26 315s Energy at sites (6, 7) is -107.869083880129 317s Stats: nIt(DAVIDSON) = 38 317s Energy at sites (5, 6) is -109.151038837378 317s Stats: nIt(DAVIDSON) = 8 317s Energy at sites (4, 5) is -109.15104262449 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (3, 4) is -109.15104262449 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (2, 3) is -109.15104262449 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (1, 2) is -109.15104262449 317s ****************************************************************** 317s *** Information on left sweep 0 of instruction 0: 317s *** Elapsed wall time = 3.189733 seconds 317s *** |--> S.join = 0.007555 seconds 317s *** |--> S.solve = 2.949513 seconds 317s *** |--> S.split = 0.018673 seconds 317s *** |--> Tensor update = 0.213512 seconds 317s *** |--> create = 0.025528 seconds 317s *** |--> destroy = 0.005675 seconds 317s *** |--> disk write = 0.06692 seconds 317s *** |--> disk read = 0.021145 seconds 317s *** |--> calc = 0.094078 seconds 317s *** Disk write bandwidth = 283.249366518558 MB/s 317s *** Disk read bandwidth = 896.572384549022 MB/s 317s *** Minimum energy = -109.15104262449 317s *** Maximum discarded weight = 0 317s ****************************************************************** 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (0, 1) is -109.15104262449 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (1, 2) is -109.15104262449 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (2, 3) is -109.15104262449 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (3, 4) is -109.15104262449 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (4, 5) is -109.15104262449 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (5, 6) is -109.15104262449 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (6, 7) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (7, 8) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (8, 9) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (9, 10) is -109.15104262449 318s ****************************************************************** 318s *** Information on right sweep 0 of instruction 0: 318s *** Elapsed wall time = 0.405727 seconds 318s *** |--> S.join = 0.009531 seconds 318s *** |--> S.solve = 0.165118 seconds 318s *** |--> S.split = 0.024801 seconds 318s *** |--> Tensor update = 0.205751 seconds 318s *** |--> create = 0.024714 seconds 318s *** |--> destroy = 0.005203 seconds 318s *** |--> disk write = 0.059798 seconds 318s *** |--> disk read = 0.025045 seconds 318s *** |--> calc = 0.090819 seconds 318s *** Disk write bandwidth = 317.034400335949 MB/s 318s *** Disk read bandwidth = 756.839593029422 MB/s 318s *** Minimum energy = -109.15104262449 318s *** Maximum discarded weight = 0 318s *** Energy difference with respect to previous leftright sweep = 109.15104262449 318s ****************************************************************** 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (10, 11) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (9, 10) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (8, 9) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (7, 8) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (6, 7) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (5, 6) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (4, 5) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (3, 4) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (2, 3) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (1, 2) is -109.15104262449 318s ****************************************************************** 318s *** Information on left sweep 1 of instruction 0: 318s *** Elapsed wall time = 0.400343 seconds 318s *** |--> S.join = 0.006117 seconds 318s *** |--> S.solve = 0.169161 seconds 318s *** |--> S.split = 0.025657 seconds 318s *** |--> Tensor update = 0.19898 seconds 318s *** |--> create = 0.024281 seconds 318s *** |--> destroy = 0.004803 seconds 318s *** |--> disk write = 0.055169 seconds 318s *** |--> disk read = 0.018891 seconds 318s *** |--> calc = 0.095697 seconds 318s *** Disk write bandwidth = 343.581496989648 MB/s 318s *** Disk read bandwidth = 1003.54788371653 MB/s 318s *** Minimum energy = -109.15104262449 318s *** Maximum discarded weight = 0 318s ****************************************************************** 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (0, 1) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (1, 2) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (2, 3) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (3, 4) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (4, 5) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (5, 6) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (6, 7) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (7, 8) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (8, 9) is -109.15104262449 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (9, 10) is -109.15104262449 318s ****************************************************************** 318s *** Information on right sweep 1 of instruction 0: 318s *** Elapsed wall time = 0.379355 seconds 318s *** |--> S.join = 0.00693 seconds 318s *** |--> S.solve = 0.165994 seconds 318s *** |--> S.split = 0.0242 seconds 318s *** |--> Tensor update = 0.18176 seconds 318s *** |--> create = 0.024227 seconds 318s *** |--> destroy = 0.004741 seconds 318s *** |--> disk write = 0.050345 seconds 318s *** |--> disk read = 0.020905 seconds 318s *** |--> calc = 0.081395 seconds 318s *** Disk write bandwidth = 376.562182367446 MB/s 318s *** Disk read bandwidth = 906.723157494469 MB/s 318s *** Minimum energy = -109.15104262449 318s *** Maximum discarded weight = 0 318s *** Energy difference with respect to previous leftright sweep = 0 318s ****************************************************************** 318s *** Information on completed instruction 0: 318s *** The reduced virtual dimension DSU(2) = 500 318s *** The total number of reduced MPS variables = 42088 318s *** Minimum energy encountered during all instructions = -109.15104262449 318s *** Minimum energy encountered during the last sweep = -109.15104262449 318s *** Maximum discarded weight during the last sweep = 0 318s ****************************************************************** 318s Stats: nIt(DAVIDSON) = 6 318s Energy at sites (10, 11) is -109.151042624491 318s Stats: nIt(DAVIDSON) = 8 318s Energy at sites (9, 10) is -109.151042624493 318s Stats: nIt(DAVIDSON) = 9 318s Energy at sites (8, 9) is -109.151042624493 318s Stats: nIt(DAVIDSON) = 12 318s Energy at sites (7, 8) is -109.151042624494 319s Stats: nIt(DAVIDSON) = 15 319s Energy at sites (6, 7) is -109.151042624498 320s Stats: nIt(DAVIDSON) = 16 320s Energy at sites (5, 6) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 8 320s Energy at sites (4, 5) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (3, 4) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (2, 3) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (1, 2) is -109.151042624501 320s ****************************************************************** 320s *** Information on left sweep 0 of instruction 1: 320s *** Elapsed wall time = 1.750495 seconds 320s *** |--> S.join = 0.008354 seconds 320s *** |--> S.solve = 1.521376 seconds 320s *** |--> S.split = 0.024326 seconds 320s *** |--> Tensor update = 0.195987 seconds 320s *** |--> create = 0.024122 seconds 320s *** |--> destroy = 0.005194 seconds 320s *** |--> disk write = 0.049908 seconds 320s *** |--> disk read = 0.021315 seconds 320s *** |--> calc = 0.0953000000000001 seconds 320s *** Disk write bandwidth = 379.799783750539 MB/s 320s *** Disk read bandwidth = 889.421678221396 MB/s 320s *** Minimum energy = -109.151042624501 320s *** Maximum discarded weight = 0 320s ****************************************************************** 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (0, 1) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (1, 2) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (2, 3) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (3, 4) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (4, 5) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (5, 6) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (6, 7) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (7, 8) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (8, 9) is -109.151042624501 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (9, 10) is -109.151042624501 320s ****************************************************************** 320s *** Information on right sweep 0 of instruction 1: 320s *** Elapsed wall time = 0.37894 seconds 320s *** |--> S.join = 0.006431 seconds 320s *** |--> S.solve = 0.159457 seconds 320s *** |--> S.split = 0.022471 seconds 320s *** |--> Tensor update = 0.190186 seconds 320s *** |--> create = 0.023512 seconds 320s *** |--> destroy = 0.004503 seconds 320s *** |--> disk write = 0.048594 seconds 320s *** |--> disk read = 0.019439 seconds 320s *** |--> calc = 0.093984 seconds 320s *** Disk write bandwidth = 390.130943558651 MB/s 320s *** Disk read bandwidth = 975.104048943972 MB/s 320s *** Minimum energy = -109.151042624501 320s *** Maximum discarded weight = 0 320s *** Energy difference with respect to previous leftright sweep = 1.09423581307055e-11 320s ****************************************************************** 320s *** Information on completed instruction 1: 320s *** The reduced virtual dimension DSU(2) = 1000 320s *** The total number of reduced MPS variables = 42088 320s *** Minimum energy encountered during all instructions = -109.151042624501 320s *** Minimum energy encountered during the last sweep = -109.151042624501 320s *** Maximum discarded weight during the last sweep = 0 320s ****************************************************************** 320s ******************************************** 320s *** 2-RDM and Correlations calculation *** 320s ******************************************** 321s N(N-1) = 90 321s Double trace of DMRG 2-RDM = 90 321s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 321s NOON of irrep Ag = [ 1.98870782892782 , 1.97534498486421 , 0.00984781956428013 , 0.00473493288693389 ]. 321s NOON of irrep B2g = [ 0.0697543096237902 ]. 321s NOON of irrep B3g = [ 0.0697543096238474 ]. 321s NOON of irrep B1u = [ 1.97775023117709 , 0.0233165020518279 , 0.00721349789222024 , 0.00160000350590151 ]. 321s NOON of irrep B2u = [ 1.935987789941 ]. 321s NOON of irrep B3u = [ 1.93598778994109 ]. 321s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629739898 , 1.33875975828502 , 1.37979266035783 , 1.20424666009762 , 0.25137026845576 , 0.251370268455761 , 0.225833725182988 , 1.27402408072445 , 1.36623151241628 , 1.0422764195116 , 0.240083457741808 , 0.240083457741744 ]. 321s Idistance(0) = 8.93656918209457 321s Idistance(1) = 11.6776931549601 321s Idistance(2) = 19.60845081704 321s *************************************************** 321s *** Timing information 2-RDM and Correlations *** 321s *************************************************** 321s *** Elapsed wall time = 0.610705 seconds 321s *** |--> MPS gauge change = 0.032257 seconds 321s *** |--> Diagram calc = 0.107813 seconds 321s *** |--> Tensor update = 0.469137 seconds 321s *** |--> create = 0.052758 seconds 321s *** |--> destroy = 0.010896 seconds 321s *** |--> disk write = 0.102046 seconds 321s *** |--> disk read = 0.043592 seconds 321s *** |--> calc = 0.259349 seconds 321s *** Disk write bandwidth = 371.763380655614 MB/s 321s *** Disk read bandwidth = 870.273580986943 MB/s 321s *************************************************** 321s Info on DMRG::operators rm call to system: 0 322s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431797844033 322s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 322s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0061033198979826 322s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 322s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 6.14975808617063e-13 322s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 322s 322s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 322s Copyright (C) 2013-2021 Sebastian Wouters 322s 322s This program is free software; you can redistribute it and/or modify 322s it under the terms of the GNU General Public License as published by 322s the Free Software Foundation; either version 2 of the License, or 322s (at your option) any later version. 322s 322s This program is distributed in the hope that it will be useful, 322s but WITHOUT ANY WARRANTY; without even the implied warranty of 322s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 322s GNU General Public License for more details. 322s 322s You should have received a copy of the GNU General Public License along 322s with this program; if not, write to the Free Software Foundation, Inc., 322s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 322s 323s Stats: nIt(DAVIDSON) = 8 323s Energy at sites (10, 11) is -101.760459096461 323s Stats: nIt(DAVIDSON) = 12 323s Energy at sites (9, 10) is -102.372056156446 323s Stats: nIt(DAVIDSON) = 16 323s Energy at sites (8, 9) is -103.26991773771 323s Stats: nIt(DAVIDSON) = 16 323s Energy at sites (7, 8) is -105.5609824814 323s Stats: nIt(DAVIDSON) = 26 323s Energy at sites (6, 7) is -107.996773760592 325s Stats: nIt(DAVIDSON) = 37 325s Energy at sites (5, 6) is -109.151038960833 326s Stats: nIt(DAVIDSON) = 8 326s Energy at sites (4, 5) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (3, 4) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (2, 3) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (1, 2) is -109.151043410427 326s ****************************************************************** 326s *** Information on left sweep 0 of instruction 0: 326s *** Elapsed wall time = 3.166397 seconds 326s *** |--> S.join = 0.006959 seconds 326s *** |--> S.solve = 2.929746 seconds 326s *** |--> S.split = 0.020577 seconds 326s *** |--> Tensor update = 0.208457 seconds 326s *** |--> create = 0.025264 seconds 326s *** |--> destroy = 0.006746 seconds 326s *** |--> disk write = 0.066296 seconds 326s *** |--> disk read = 0.025191 seconds 326s *** |--> calc = 0.084779 seconds 326s *** Disk write bandwidth = 285.915403756213 MB/s 326s *** Disk read bandwidth = 752.571278285462 MB/s 326s *** Minimum energy = -109.151043410427 326s *** Maximum discarded weight = 0 326s ****************************************************************** 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (0, 1) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (1, 2) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (2, 3) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (3, 4) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (4, 5) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (5, 6) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (6, 7) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (7, 8) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (8, 9) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (9, 10) is -109.151043410427 326s ****************************************************************** 326s *** Information on right sweep 0 of instruction 0: 326s *** Elapsed wall time = 0.334593 seconds 326s *** |--> S.join = 0.005687 seconds 326s *** |--> S.solve = 0.126994 seconds 326s *** |--> S.split = 0.015548 seconds 326s *** |--> Tensor update = 0.185941 seconds 326s *** |--> create = 0.026382 seconds 326s *** |--> destroy = 0.006712 seconds 326s *** |--> disk write = 0.064014 seconds 326s *** |--> disk read = 0.026835 seconds 326s *** |--> calc = 0.061818 seconds 326s *** Disk write bandwidth = 296.154326729919 MB/s 326s *** Disk read bandwidth = 706.355416710336 MB/s 326s *** Minimum energy = -109.151043410427 326s *** Maximum discarded weight = 0 326s *** Energy difference with respect to previous leftright sweep = 109.151043410427 326s ****************************************************************** 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (10, 11) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (9, 10) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (8, 9) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (7, 8) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (6, 7) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (5, 6) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (4, 5) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (3, 4) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (2, 3) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (1, 2) is -109.151043410427 326s ****************************************************************** 326s *** Information on left sweep 1 of instruction 0: 326s *** Elapsed wall time = 0.325455 seconds 326s *** |--> S.join = 0.003366 seconds 326s *** |--> S.solve = 0.113594 seconds 326s *** |--> S.split = 0.01306 seconds 326s *** |--> Tensor update = 0.195013 seconds 326s *** |--> create = 0.026284 seconds 326s *** |--> destroy = 0.00696 seconds 326s *** |--> disk write = 0.068125 seconds 326s *** |--> disk read = 0.027609 seconds 326s *** |--> calc = 0.065854 seconds 326s *** Disk write bandwidth = 278.239230934633 MB/s 326s *** Disk read bandwidth = 686.660982697275 MB/s 326s *** Minimum energy = -109.151043410427 326s *** Maximum discarded weight = 0 326s ****************************************************************** 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (0, 1) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (1, 2) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (2, 3) is -109.151043410427 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (3, 4) is -109.151043410427 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (4, 5) is -109.151043410427 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (5, 6) is -109.151043410427 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (6, 7) is -109.151043410427 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (7, 8) is -109.151043410427 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (8, 9) is -109.151043410427 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (9, 10) is -109.151043410427 327s ****************************************************************** 327s *** Information on right sweep 1 of instruction 0: 327s *** Elapsed wall time = 0.315123 seconds 327s *** |--> S.join = 0.003451 seconds 327s *** |--> S.solve = 0.110385 seconds 327s *** |--> S.split = 0.013402 seconds 327s *** |--> Tensor update = 0.187432 seconds 327s *** |--> create = 0.026433 seconds 327s *** |--> destroy = 0.00821800000000005 seconds 327s *** |--> disk write = 0.066814 seconds 327s *** |--> disk read = 0.028723 seconds 327s *** |--> calc = 0.057059 seconds 327s *** Disk write bandwidth = 283.743273435045 MB/s 327s *** Disk read bandwidth = 659.925760102422 MB/s 327s *** Minimum energy = -109.151043410427 327s *** Maximum discarded weight = 0 327s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 327s ****************************************************************** 327s *** Information on completed instruction 0: 327s *** The reduced virtual dimension DSU(2) = 500 327s *** The total number of reduced MPS variables = 42088 327s *** Minimum energy encountered during all instructions = -109.151043410427 327s *** Minimum energy encountered during the last sweep = -109.151043410427 327s *** Maximum discarded weight during the last sweep = 0 327s ****************************************************************** 327s Stats: nIt(DAVIDSON) = 6 327s Energy at sites (10, 11) is -109.151043410428 327s Stats: nIt(DAVIDSON) = 8 327s Energy at sites (9, 10) is -109.151043410431 327s Stats: nIt(DAVIDSON) = 9 327s Energy at sites (8, 9) is -109.151043410434 327s Stats: nIt(DAVIDSON) = 13 327s Energy at sites (7, 8) is -109.151043410435 327s Stats: nIt(DAVIDSON) = 16 327s Energy at sites (6, 7) is -109.151043410441 328s Stats: nIt(DAVIDSON) = 16 328s Energy at sites (5, 6) is -109.151043410446 328s Stats: nIt(DAVIDSON) = 9 328s Energy at sites (4, 5) is -109.151043410447 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (3, 4) is -109.151043410447 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (2, 3) is -109.151043410447 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (1, 2) is -109.151043410447 328s ****************************************************************** 328s *** Information on left sweep 0 of instruction 1: 328s *** Elapsed wall time = 1.663981 seconds 328s *** |--> S.join = 0.004611 seconds 328s *** |--> S.solve = 1.426257 seconds 328s *** |--> S.split = 0.018151 seconds 328s *** |--> Tensor update = 0.214477 seconds 328s *** |--> create = 0.026827 seconds 328s *** |--> destroy = 0.007287 seconds 328s *** |--> disk write = 0.071692 seconds 328s *** |--> disk read = 0.028323 seconds 328s *** |--> calc = 0.080161 seconds 328s *** Disk write bandwidth = 264.395575621016 MB/s 328s *** Disk read bandwidth = 669.350812812522 MB/s 328s *** Minimum energy = -109.151043410447 328s *** Maximum discarded weight = 0 328s ****************************************************************** 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (0, 1) is -109.151043410447 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (1, 2) is -109.151043410447 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (2, 3) is -109.151043410447 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (3, 4) is -109.151043410446 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (4, 5) is -109.151043410446 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (5, 6) is -109.151043410446 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (6, 7) is -109.151043410447 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (7, 8) is -109.151043410447 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (8, 9) is -109.151043410447 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (9, 10) is -109.151043410447 329s ****************************************************************** 329s *** Information on right sweep 0 of instruction 1: 329s *** Elapsed wall time = 0.392831 seconds 329s *** |--> S.join = 0.008352 seconds 329s *** |--> S.solve = 0.150733 seconds 329s *** |--> S.split = 0.023149 seconds 329s *** |--> Tensor update = 0.210136 seconds 329s *** |--> create = 0.026219 seconds 329s *** |--> destroy = 0.007525 seconds 329s *** |--> disk write = 0.06521 seconds 329s *** |--> disk read = 0.026696 seconds 329s *** |--> calc = 0.084266 seconds 329s *** Disk write bandwidth = 290.722635658474 MB/s 329s *** Disk read bandwidth = 710.033248704745 MB/s 329s *** Minimum energy = -109.151043410447 329s *** Maximum discarded weight = 0 329s *** Energy difference with respect to previous leftright sweep = 1.95967686522636e-11 329s ****************************************************************** 329s *** Information on completed instruction 1: 329s *** The reduced virtual dimension DSU(2) = 1000 329s *** The total number of reduced MPS variables = 42088 329s *** Minimum energy encountered during all instructions = -109.151043410447 329s *** Minimum energy encountered during the last sweep = -109.151043410447 329s *** Maximum discarded weight during the last sweep = 0 329s ****************************************************************** 329s ******************************************** 329s *** 2-RDM and Correlations calculation *** 329s ******************************************** 330s N(N-1) = 90 330s Double trace of DMRG 2-RDM = 90.0000000000002 330s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 330s NOON of irrep Ag = [ 1.98870993934678 , 1.97535639881366 , 0.00984658522978156 , 0.00471479202186832 ]. 330s NOON of irrep B2g = [ 0.0697523373932006 ]. 330s NOON of irrep B3g = [ 0.0697523373928479 ]. 330s NOON of irrep B1u = [ 1.97775815302048 , 0.0233194557801101 , 0.00720915368192368 , 0.00159949148607108 ]. 330s NOON of irrep B2u = [ 1.93599067791668 ]. 330s NOON of irrep B3u = [ 1.9359906779166 ]. 330s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252970253 , 1.33875135445412 , 1.3797887823591 , 1.20422722448391 , 0.251359552852575 , 0.251359552851484 , 0.22583123151853 , 1.27403575333078 , 1.36623478651362 , 1.04224606516072 , 0.240070983615608 , 0.24007098361617 ]. 330s Idistance(0) = 8.93659280527342 330s Idistance(1) = 11.6776773603441 330s Idistance(2) = 19.6077545675753 330s *************************************************** 330s *** Timing information 2-RDM and Correlations *** 330s *************************************************** 330s *** Elapsed wall time = 0.667332 seconds 330s *** |--> MPS gauge change = 0.030188 seconds 330s *** |--> Diagram calc = 0.107464 seconds 330s *** |--> Tensor update = 0.527752 seconds 330s *** |--> create = 0.055967 seconds 330s *** |--> destroy = 0.01665 seconds 330s *** |--> disk write = 0.149149 seconds 330s *** |--> disk read = 0.062371 seconds 330s *** |--> calc = 0.24294 seconds 330s *** Disk write bandwidth = 254.356153526895 MB/s 330s *** Disk read bandwidth = 608.246876631493 MB/s 330s *************************************************** 330s Info on DMRG::operators rm call to system: 0 330s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352548054267 330s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 330s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967502424 330s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 330s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.34893838991927e-13 330s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.4627026275491 -0.462702627549102 330s 330s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 330s Copyright (C) 2013-2021 Sebastian Wouters 330s 330s This program is free software; you can redistribute it and/or modify 330s it under the terms of the GNU General Public License as published by 330s the Free Software Foundation; either version 2 of the License, or 330s (at your option) any later version. 330s 330s This program is distributed in the hope that it will be useful, 330s but WITHOUT ANY WARRANTY; without even the implied warranty of 330s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 330s GNU General Public License for more details. 330s 330s You should have received a copy of the GNU General Public License along 330s with this program; if not, write to the Free Software Foundation, Inc., 330s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 330s 330s Stats: nIt(DAVIDSON) = 8 330s Energy at sites (10, 11) is -101.513192265275 330s Stats: nIt(DAVIDSON) = 9 330s Energy at sites (9, 10) is -102.483642949867 330s Stats: nIt(DAVIDSON) = 17 330s Energy at sites (8, 9) is -103.015866244042 330s Stats: nIt(DAVIDSON) = 23 330s Energy at sites (7, 8) is -105.084243597536 330s Stats: nIt(DAVIDSON) = 29 330s Energy at sites (6, 7) is -107.822099158331 332s Stats: nIt(DAVIDSON) = 37 332s Energy at sites (5, 6) is -109.15104097887 332s Stats: nIt(DAVIDSON) = 8 332s Energy at sites (4, 5) is -109.151043507915 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (3, 4) is -109.151043507914 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (2, 3) is -109.151043507914 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (1, 2) is -109.151043507914 332s ****************************************************************** 332s *** Information on left sweep 0 of instruction 0: 332s *** Elapsed wall time = 2.684235 seconds 332s *** |--> S.join = 0.003265 seconds 332s *** |--> S.solve = 2.457199 seconds 332s *** |--> S.split = 0.014202 seconds 332s *** |--> Tensor update = 0.209078 seconds 332s *** |--> create = 0.026931 seconds 332s *** |--> destroy = 0.007592 seconds 332s *** |--> disk write = 0.075208 seconds 332s *** |--> disk read = 0.028646 seconds 332s *** |--> calc = 0.070487 seconds 332s *** Disk write bandwidth = 252.034991057093 MB/s 332s *** Disk read bandwidth = 661.80350035918 MB/s 332s *** Minimum energy = -109.151043507915 332s *** Maximum discarded weight = 0 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (0, 1) is -109.151043507914 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (1, 2) is -109.151043507914 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (2, 3) is -109.151043507914 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (3, 4) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (4, 5) is -109.151043507915 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (5, 6) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (6, 7) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (7, 8) is -109.151043507915 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (8, 9) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (9, 10) is -109.151043507914 333s ****************************************************************** 333s *** Information on right sweep 0 of instruction 0: 333s *** Elapsed wall time = 0.315649 seconds 333s *** |--> S.join = 0.003546 seconds 333s *** |--> S.solve = 0.109491 seconds 333s *** |--> S.split = 0.012269 seconds 333s *** |--> Tensor update = 0.189954 seconds 333s *** |--> create = 0.02583 seconds 333s *** |--> destroy = 0.00729 seconds 333s *** |--> disk write = 0.069397 seconds 333s *** |--> disk read = 0.029659 seconds 333s *** |--> calc = 0.057565 seconds 333s *** Disk write bandwidth = 273.182170285301 MB/s 333s *** Disk read bandwidth = 639.099349520276 MB/s 333s *** Minimum energy = -109.151043507915 333s *** Maximum discarded weight = 0 333s *** Energy difference with respect to previous leftright sweep = 109.151043507914 333s ****************************************************************** 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (10, 11) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (9, 10) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (8, 9) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (7, 8) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (6, 7) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (5, 6) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (4, 5) is -109.151043507915 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (3, 4) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (2, 3) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (1, 2) is -109.151043507914 333s ****************************************************************** 333s *** Information on left sweep 1 of instruction 0: 333s *** Elapsed wall time = 0.341013 seconds 333s *** |--> S.join = 0.00463 seconds 333s *** |--> S.solve = 0.117543 seconds 333s *** |--> S.split = 0.013668 seconds 333s *** |--> Tensor update = 0.20478 seconds 333s *** |--> create = 0.025184 seconds 333s *** |--> destroy = 0.00911 seconds 333s *** |--> disk write = 0.068478 seconds 333s *** |--> disk read = 0.029333 seconds 333s *** |--> calc = 0.072471 seconds 333s *** Disk write bandwidth = 276.804924317618 MB/s 333s *** Disk read bandwidth = 646.303585425598 MB/s 333s *** Minimum energy = -109.151043507915 333s *** Maximum discarded weight = 0 333s ****************************************************************** 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (0, 1) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (1, 2) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (2, 3) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (3, 4) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (4, 5) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (5, 6) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (6, 7) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (7, 8) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (8, 9) is -109.151043507914 333s Stats: nIt(DAVIDSON) = 1 333s Energy at sites (9, 10) is -109.151043507914 333s ****************************************************************** 333s *** Information on right sweep 1 of instruction 0: 333s *** Elapsed wall time = 0.328477 seconds 333s *** |--> S.join = 0.00444 seconds 333s *** |--> S.solve = 0.121315 seconds 333s *** |--> S.split = 0.01389 seconds 333s *** |--> Tensor update = 0.188484 seconds 333s *** |--> create = 0.026196 seconds 333s *** |--> destroy = 0.009003 seconds 333s *** |--> disk write = 0.065382 seconds 333s *** |--> disk read = 0.027419 seconds 333s *** |--> calc = 0.060306 seconds 333s *** Disk write bandwidth = 289.957833521291 MB/s 333s *** Disk read bandwidth = 691.31068264422 MB/s 333s *** Minimum energy = -109.151043507914 333s *** Maximum discarded weight = 0 333s *** Energy difference with respect to previous leftright sweep = 0 333s ****************************************************************** 333s *** Information on completed instruction 0: 333s *** The reduced virtual dimension DSU(2) = 500 333s *** The total number of reduced MPS variables = 42088 333s *** Minimum energy encountered during all instructions = -109.151043507915 333s *** Minimum energy encountered during the last sweep = -109.151043507914 333s *** Maximum discarded weight during the last sweep = 0 333s ****************************************************************** 333s Stats: nIt(DAVIDSON) = 6 333s Energy at sites (10, 11) is -109.151043507915 333s Stats: nIt(DAVIDSON) = 8 333s Energy at sites (9, 10) is -109.151043507918 333s Stats: nIt(DAVIDSON) = 9 333s Energy at sites (8, 9) is -109.151043507919 333s Stats: nIt(DAVIDSON) = 12 333s Energy at sites (7, 8) is -109.15104350792 334s Stats: nIt(DAVIDSON) = 15 334s Energy at sites (6, 7) is -109.151043507924 334s Stats: nIt(DAVIDSON) = 15 334s Energy at sites (5, 6) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 9 335s Energy at sites (4, 5) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (3, 4) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (2, 3) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (1, 2) is -109.151043507928 335s ****************************************************************** 335s *** Information on left sweep 0 of instruction 1: 335s *** Elapsed wall time = 1.450145 seconds 335s *** |--> S.join = 0.003375 seconds 335s *** |--> S.solve = 1.229719 seconds 335s *** |--> S.split = 0.013228 seconds 335s *** |--> Tensor update = 0.203426 seconds 335s *** |--> create = 0.025562 seconds 335s *** |--> destroy = 0.008614 seconds 335s *** |--> disk write = 0.073964 seconds 335s *** |--> disk read = 0.028827 seconds 335s *** |--> calc = 0.066277 seconds 335s *** Disk write bandwidth = 256.273965813394 MB/s 335s *** Disk read bandwidth = 657.648144839528 MB/s 335s *** Minimum energy = -109.151043507928 335s *** Maximum discarded weight = 0 335s ****************************************************************** 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (0, 1) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (1, 2) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (2, 3) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (3, 4) is -109.151043507929 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (4, 5) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (5, 6) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (6, 7) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (7, 8) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (8, 9) is -109.151043507928 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (9, 10) is -109.151043507928 335s ****************************************************************** 335s *** Information on right sweep 0 of instruction 1: 335s *** Elapsed wall time = 0.341895 seconds 335s *** |--> S.join = 0.00401 seconds 335s *** |--> S.solve = 0.125211 seconds 335s *** |--> S.split = 0.014133 seconds 335s *** |--> Tensor update = 0.198085 seconds 335s *** |--> create = 0.027522 seconds 335s *** |--> destroy = 0.006603 seconds 335s *** |--> disk write = 0.071928 seconds 335s *** |--> disk read = 0.028916 seconds 335s *** |--> calc = 0.062935 seconds 335s *** Disk write bandwidth = 263.569445435561 MB/s 335s *** Disk read bandwidth = 655.521082010716 MB/s 335s *** Minimum energy = -109.151043507929 335s *** Maximum discarded weight = 0 335s *** Energy difference with respect to previous leftright sweep = 1.39550593303284e-11 335s ****************************************************************** 335s *** Information on completed instruction 1: 335s *** The reduced virtual dimension DSU(2) = 1000 335s *** The total number of reduced MPS variables = 42088 335s *** Minimum energy encountered during all instructions = -109.151043507929 335s *** Minimum energy encountered during the last sweep = -109.151043507929 335s *** Maximum discarded weight during the last sweep = 0 335s ****************************************************************** 335s ******************************************** 335s *** 2-RDM and Correlations calculation *** 335s ******************************************** 336s N(N-1) = 90 336s Double trace of DMRG 2-RDM = 90.0000000000002 336s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507928 336s NOON of irrep Ag = [ 1.98871065934724 , 1.97536184156234 , 0.00984594651389341 , 0.00470488579410506 ]. 336s NOON of irrep B2g = [ 0.0697521685886515 ]. 336s NOON of irrep B3g = [ 0.0697521685879862 ]. 336s NOON of irrep B1u = [ 1.97776167426814 , 0.0233210616752947 , 0.0072072026120027 , 0.00159952876990342 ]. 336s NOON of irrep B2u = [ 1.9359914311406 ]. 336s NOON of irrep B3u = [ 1.93599143113987 ]. 336s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463513279428 , 1.33874692069651 , 1.37978704147994 , 1.20421801774662 , 0.251356530971347 , 0.251356530970241 , 0.225830080993317 , 1.27404265874249 , 1.36623615340107 , 1.04223028861953 , 0.24006686713833 , 0.240066867139624 ]. 336s Idistance(0) = 8.93660211285048 336s Idistance(1) = 11.6776647058188 336s Idistance(2) = 19.6074029137551 336s *************************************************** 336s *** Timing information 2-RDM and Correlations *** 336s *************************************************** 336s *** Elapsed wall time = 0.57685 seconds 336s *** |--> MPS gauge change = 0.007917 seconds 336s *** |--> Diagram calc = 0.10409 seconds 336s *** |--> Tensor update = 0.462997 seconds 336s *** |--> create = 0.056655 seconds 336s *** |--> destroy = 0.017522 seconds 336s *** |--> disk write = 0.138478 seconds 336s *** |--> disk read = 0.063353 seconds 336s *** |--> calc = 0.186366 seconds 336s *** Disk write bandwidth = 273.956628073649 MB/s 336s *** Disk read bandwidth = 598.818776417578 MB/s 336s *************************************************** 336s Info on DMRG::operators rm call to system: 0 336s DMRGSCF::construct_gradient : Norm of the gradient = 5.81924762270157e-06 336s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 336s DMRGSCF::augmentedHessianNR : Norm of the update = 6.69810164298437e-05 336s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 336s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.92534109341341e-13 336s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15880136070265 -0.222804053916494 0.0640026932138482 336s 336s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 336s Copyright (C) 2013-2021 Sebastian Wouters 336s 336s This program is free software; you can redistribute it and/or modify 336s it under the terms of the GNU General Public License as published by 336s the Free Software Foundation; either version 2 of the License, or 336s (at your option) any later version. 336s 336s This program is distributed in the hope that it will be useful, 336s but WITHOUT ANY WARRANTY; without even the implied warranty of 336s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 336s GNU General Public License for more details. 336s 336s You should have received a copy of the GNU General Public License along 336s with this program; if not, write to the Free Software Foundation, Inc., 336s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 336s 336s Stats: nIt(DAVIDSON) = 8 336s Energy at sites (10, 11) is -101.555319022324 336s Stats: nIt(DAVIDSON) = 13 336s Energy at sites (9, 10) is -102.229706838793 336s Stats: nIt(DAVIDSON) = 16 336s Energy at sites (8, 9) is -103.246693381364 336s Stats: nIt(DAVIDSON) = 24 336s Energy at sites (7, 8) is -105.477577466995 336s Stats: nIt(DAVIDSON) = 30 336s Energy at sites (6, 7) is -107.839702027532 338s Stats: nIt(DAVIDSON) = 39 338s Energy at sites (5, 6) is -109.151040514089 339s Stats: nIt(DAVIDSON) = 8 339s Energy at sites (4, 5) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (3, 4) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (2, 3) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (1, 2) is -109.151043508005 339s ****************************************************************** 339s *** Information on left sweep 0 of instruction 0: 339s *** Elapsed wall time = 2.801875 seconds 339s *** |--> S.join = 0.003624 seconds 339s *** |--> S.solve = 2.567682 seconds 339s *** |--> S.split = 0.014891 seconds 339s *** |--> Tensor update = 0.215156 seconds 339s *** |--> create = 0.026383 seconds 339s *** |--> destroy = 0.007796 seconds 339s *** |--> disk write = 0.074516 seconds 339s *** |--> disk read = 0.030633 seconds 339s *** |--> calc = 0.07557 seconds 339s *** Disk write bandwidth = 254.375538239061 MB/s 339s *** Disk read bandwidth = 618.875822521107 MB/s 339s *** Minimum energy = -109.151043508005 339s *** Maximum discarded weight = 0 339s ****************************************************************** 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (0, 1) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (1, 2) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (2, 3) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (3, 4) is -109.151043508004 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (4, 5) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (5, 6) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (6, 7) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (7, 8) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (8, 9) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (9, 10) is -109.151043508005 339s ****************************************************************** 339s *** Information on right sweep 0 of instruction 0: 339s *** Elapsed wall time = 0.321605 seconds 339s *** |--> S.join = 0.003334 seconds 339s *** |--> S.solve = 0.111589 seconds 339s *** |--> S.split = 0.013195 seconds 339s *** |--> Tensor update = 0.1931 seconds 339s *** |--> create = 0.025677 seconds 339s *** |--> destroy = 0.008348 seconds 339s *** |--> disk write = 0.069918 seconds 339s *** |--> disk read = 0.030648 seconds 339s *** |--> calc = 0.058306 seconds 339s *** Disk write bandwidth = 271.146529810479 MB/s 339s *** Disk read bandwidth = 618.475842058923 MB/s 339s *** Minimum energy = -109.151043508005 339s *** Maximum discarded weight = 0 339s *** Energy difference with respect to previous leftright sweep = 109.151043508005 339s ****************************************************************** 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (10, 11) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (9, 10) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (8, 9) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (7, 8) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (6, 7) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (5, 6) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (4, 5) is -109.151043508005 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (3, 4) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (2, 3) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (1, 2) is -109.151043508005 340s ****************************************************************** 340s *** Information on left sweep 1 of instruction 0: 340s *** Elapsed wall time = 0.339911 seconds 340s *** |--> S.join = 0.004066 seconds 340s *** |--> S.solve = 0.117293 seconds 340s *** |--> S.split = 0.014424 seconds 340s *** |--> Tensor update = 0.203741 seconds 340s *** |--> create = 0.025989 seconds 340s *** |--> destroy = 0.007679 seconds 340s *** |--> disk write = 0.071612 seconds 340s *** |--> disk read = 0.029164 seconds 340s *** |--> calc = 0.069092 seconds 340s *** Disk write bandwidth = 264.690940169551 MB/s 340s *** Disk read bandwidth = 650.048795476926 MB/s 340s *** Minimum energy = -109.151043508005 340s *** Maximum discarded weight = 0 340s ****************************************************************** 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (0, 1) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (1, 2) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (2, 3) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (3, 4) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (4, 5) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (5, 6) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (6, 7) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (7, 8) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (8, 9) is -109.151043508005 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (9, 10) is -109.151043508005 340s ****************************************************************** 340s *** Information on right sweep 1 of instruction 0: 340s *** Elapsed wall time = 0.345363 seconds 340s *** |--> S.join = 0.005269 seconds 340s *** |--> S.solve = 0.12998 seconds 340s *** |--> S.split = 0.016649 seconds 340s *** |--> Tensor update = 0.193085 seconds 340s *** |--> create = 0.0260520000000001 seconds 340s *** |--> destroy = 0.007823 seconds 340s *** |--> disk write = 0.065375 seconds 340s *** |--> disk read = 0.029636 seconds 340s *** |--> calc = 0.064021 seconds 340s *** Disk write bandwidth = 289.988880631573 MB/s 340s *** Disk read bandwidth = 639.595343751582 MB/s 340s *** Minimum energy = -109.151043508005 340s *** Maximum discarded weight = 0 340s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 340s ****************************************************************** 340s *** Information on completed instruction 0: 340s *** The reduced virtual dimension DSU(2) = 500 340s *** The total number of reduced MPS variables = 42088 340s *** Minimum energy encountered during all instructions = -109.151043508005 340s *** Minimum energy encountered during the last sweep = -109.151043508005 340s *** Maximum discarded weight during the last sweep = 0 340s ****************************************************************** 340s Stats: nIt(DAVIDSON) = 6 340s Energy at sites (10, 11) is -109.151043508006 340s Stats: nIt(DAVIDSON) = 8 340s Energy at sites (9, 10) is -109.151043508009 340s Stats: nIt(DAVIDSON) = 8 340s Energy at sites (8, 9) is -109.15104350801 340s Stats: nIt(DAVIDSON) = 12 340s Energy at sites (7, 8) is -109.151043508011 340s Stats: nIt(DAVIDSON) = 16 340s Energy at sites (6, 7) is -109.151043508016 341s Stats: nIt(DAVIDSON) = 15 341s Energy at sites (5, 6) is -109.15104350802 341s Stats: nIt(DAVIDSON) = 9 341s Energy at sites (4, 5) is -109.15104350802 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (3, 4) is -109.15104350802 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (2, 3) is -109.15104350802 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (1, 2) is -109.15104350802 341s ****************************************************************** 341s *** Information on left sweep 0 of instruction 1: 341s *** Elapsed wall time = 1.451156 seconds 341s *** |--> S.join = 0.004418 seconds 341s *** |--> S.solve = 1.229892 seconds 341s *** |--> S.split = 0.014991 seconds 341s *** |--> Tensor update = 0.201356 seconds 341s *** |--> create = 0.026993 seconds 341s *** |--> destroy = 0.007685 seconds 341s *** |--> disk write = 0.069245 seconds 341s *** |--> disk read = 0.030565 seconds 341s *** |--> calc = 0.066648 seconds 341s *** Disk write bandwidth = 273.738863563028 MB/s 341s *** Disk read bandwidth = 620.252676960218 MB/s 341s *** Minimum energy = -109.15104350802 341s *** Maximum discarded weight = 0 341s ****************************************************************** 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (0, 1) is -109.15104350802 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (1, 2) is -109.15104350802 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (2, 3) is -109.15104350802 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (3, 4) is -109.15104350802 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (4, 5) is -109.15104350802 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (5, 6) is -109.15104350802 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (6, 7) is -109.15104350802 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (7, 8) is -109.15104350802 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (8, 9) is -109.15104350802 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (9, 10) is -109.15104350802 342s ****************************************************************** 342s *** Information on right sweep 0 of instruction 1: 342s *** Elapsed wall time = 0.340734 seconds 342s *** |--> S.join = 0.005521 seconds 342s *** |--> S.solve = 0.123374 seconds 342s *** |--> S.split = 0.015213 seconds 342s *** |--> Tensor update = 0.196209 seconds 342s *** |--> create = 0.026472 seconds 342s *** |--> destroy = 0.007103 seconds 342s *** |--> disk write = 0.07097 seconds 342s *** |--> disk read = 0.028593 seconds 342s *** |--> calc = 0.062891 seconds 342s *** Disk write bandwidth = 267.127280136523 MB/s 342s *** Disk read bandwidth = 662.926157011222 MB/s 342s *** Minimum energy = -109.15104350802 342s *** Maximum discarded weight = 0 342s *** Energy difference with respect to previous leftright sweep = 1.53761448018486e-11 342s ****************************************************************** 342s *** Information on completed instruction 1: 342s *** The reduced virtual dimension DSU(2) = 1000 342s *** The total number of reduced MPS variables = 42088 342s *** Minimum energy encountered during all instructions = -109.15104350802 342s *** Minimum energy encountered during the last sweep = -109.15104350802 342s *** Maximum discarded weight during the last sweep = 0 342s ****************************************************************** 342s ******************************************** 342s *** 2-RDM and Correlations calculation *** 342s ******************************************** 342s N(N-1) = 90 342s Double trace of DMRG 2-RDM = 90 342s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 342s NOON of irrep Ag = [ 1.98871063377032 , 1.97536197411054 , 0.00984591798540638 , 0.00470461438042059 ]. 342s NOON of irrep B2g = [ 0.0697523243924969 ]. 342s NOON of irrep B3g = [ 0.0697523243932573 ]. 342s NOON of irrep B1u = [ 1.97776169853765 , 0.0233211323253675 , 0.00720716884524257 , 0.00159956964664845 ]. 342s NOON of irrep B2u = [ 1.93599132080595 ]. 342s NOON of irrep B3u = [ 1.93599132080669 ]. 342s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463450668956 , 1.33874676735789 , 1.37978702174668 , 1.20421779460954 , 0.251356881654152 , 0.251356881655516 , 0.225830092915864 , 1.27404305298864 , 1.3662361457716 , 1.04222967169254 , 0.240067137145394 , 0.240067137144024 ]. 342s Idistance(0) = 8.93660233620117 342s Idistance(1) = 11.6776640285465 342s Idistance(2) = 19.6073916285258 342s *************************************************** 342s *** Timing information 2-RDM and Correlations *** 342s *************************************************** 342s *** Elapsed wall time = 0.597226 seconds 342s *** |--> MPS gauge change = 0.01903 seconds 342s *** |--> Diagram calc = 0.103341 seconds 342s *** |--> Tensor update = 0.472782 seconds 342s *** |--> create = 0.055328 seconds 342s *** |--> destroy = 0.017232 seconds 342s *** |--> disk write = 0.127853 seconds 342s *** |--> disk read = 0.062317 seconds 342s *** |--> calc = 0.209442 seconds 342s *** Disk write bandwidth = 296.723314606484 MB/s 342s *** Disk read bandwidth = 608.77394518964 MB/s 342s *************************************************** 342s Info on DMRG::operators rm call to system: 0 342s DMRGSCF::construct_gradient : Norm of the gradient = 2.00276676443535e-07 342s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 23 Davidson iterations. 342s DMRGSCF::augmentedHessianNR : Norm of the update = 6.24460558062733e-07 342s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 342s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.4493596124127e-13 342s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15794691907349 -0.182040554739084 0.0337376266229764 -0.00964399095738491 342s 342s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 342s Copyright (C) 2013-2021 Sebastian Wouters 342s 342s This program is free software; you can redistribute it and/or modify 342s it under the terms of the GNU General Public License as published by 342s the Free Software Foundation; either version 2 of the License, or 342s (at your option) any later version. 342s 342s This program is distributed in the hope that it will be useful, 342s but WITHOUT ANY WARRANTY; without even the implied warranty of 342s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 342s GNU General Public License for more details. 342s 342s You should have received a copy of the GNU General Public License along 342s with this program; if not, write to the Free Software Foundation, Inc., 342s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 342s 343s Stats: nIt(DAVIDSON) = 8 343s Energy at sites (10, 11) is -101.822745390721 343s Stats: nIt(DAVIDSON) = 10 343s Energy at sites (9, 10) is -102.605357161711 343s Stats: nIt(DAVIDSON) = 10 343s Energy at sites (8, 9) is -103.860995378117 343s Stats: nIt(DAVIDSON) = 14 343s Energy at sites (7, 8) is -104.785350626161 343s Stats: nIt(DAVIDSON) = 28 343s Energy at sites (6, 7) is -107.818173010763 345s Stats: nIt(DAVIDSON) = 37 345s Energy at sites (5, 6) is -109.151039859477 345s Stats: nIt(DAVIDSON) = 8 345s Energy at sites (4, 5) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (3, 4) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (2, 3) is -109.151043508006 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (1, 2) is -109.151043508005 345s ****************************************************************** 345s *** Information on left sweep 0 of instruction 0: 345s *** Elapsed wall time = 2.660117 seconds 345s *** |--> S.join = 0.005049 seconds 345s *** |--> S.solve = 2.433949 seconds 345s *** |--> S.split = 0.018158 seconds 345s *** |--> Tensor update = 0.202507 seconds 345s *** |--> create = 0.024583 seconds 345s *** |--> destroy = 0.005522 seconds 345s *** |--> disk write = 0.070043 seconds 345s *** |--> disk read = 0.023373 seconds 345s *** |--> calc = 0.078825 seconds 345s *** Disk write bandwidth = 270.620156295731 MB/s 345s *** Disk read bandwidth = 811.107819761651 MB/s 345s *** Minimum energy = -109.151043508006 345s *** Maximum discarded weight = 0 345s ****************************************************************** 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (0, 1) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (1, 2) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (2, 3) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (3, 4) is -109.151043508006 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (4, 5) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (5, 6) is -109.151043508006 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (6, 7) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (7, 8) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (8, 9) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (9, 10) is -109.151043508006 346s ****************************************************************** 346s *** Information on right sweep 0 of instruction 0: 346s *** Elapsed wall time = 0.405631 seconds 346s *** |--> S.join = 0.00595 seconds 346s *** |--> S.solve = 0.149939 seconds 346s *** |--> S.split = 0.021046 seconds 346s *** |--> Tensor update = 0.22818 seconds 346s *** |--> create = 0.028726 seconds 346s *** |--> destroy = 0.007972 seconds 346s *** |--> disk write = 0.074064 seconds 346s *** |--> disk read = 0.030325 seconds 346s *** |--> calc = 0.086857 seconds 346s *** Disk write bandwidth = 255.968123127148 MB/s 346s *** Disk read bandwidth = 625.063400079864 MB/s 346s *** Minimum energy = -109.151043508006 346s *** Maximum discarded weight = 0 346s *** Energy difference with respect to previous leftright sweep = 109.151043508006 346s ****************************************************************** 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (10, 11) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (9, 10) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (8, 9) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (7, 8) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (6, 7) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (5, 6) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (4, 5) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (3, 4) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (2, 3) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (1, 2) is -109.151043508006 346s ****************************************************************** 346s *** Information on left sweep 1 of instruction 0: 346s *** Elapsed wall time = 0.400846 seconds 346s *** |--> S.join = 0.006377 seconds 346s *** |--> S.solve = 0.150774 seconds 346s *** |--> S.split = 0.021218 seconds 346s *** |--> Tensor update = 0.221894 seconds 346s *** |--> create = 0.025934 seconds 346s *** |--> destroy = 0.008414 seconds 346s *** |--> disk write = 0.072245 seconds 346s *** |--> disk read = 0.030262 seconds 346s *** |--> calc = 0.084814 seconds 346s *** Disk write bandwidth = 262.371757317764 MB/s 346s *** Disk read bandwidth = 626.462992244037 MB/s 346s *** Minimum energy = -109.151043508006 346s *** Maximum discarded weight = 0 346s ****************************************************************** 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (0, 1) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (1, 2) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (2, 3) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (3, 4) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (4, 5) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (5, 6) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (6, 7) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (7, 8) is -109.151043508006 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (8, 9) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (9, 10) is -109.151043508006 346s ****************************************************************** 346s *** Information on right sweep 1 of instruction 0: 346s *** Elapsed wall time = 0.399945 seconds 346s *** |--> S.join = 0.006013 seconds 346s *** |--> S.solve = 0.146494 seconds 346s *** |--> S.split = 0.020436 seconds 346s *** |--> Tensor update = 0.226453 seconds 346s *** |--> create = 0.026623 seconds 346s *** |--> destroy = 0.007414 seconds 346s *** |--> disk write = 0.073614 seconds 346s *** |--> disk read = 0.031729 seconds 346s *** |--> calc = 0.086871 seconds 346s *** Disk write bandwidth = 257.532847981214 MB/s 346s *** Disk read bandwidth = 597.404507151876 MB/s 346s *** Minimum energy = -109.151043508006 346s *** Maximum discarded weight = 0 346s *** Energy difference with respect to previous leftright sweep = 0 346s ****************************************************************** 346s *** Information on completed instruction 0: 346s *** The reduced virtual dimension DSU(2) = 500 346s *** The total number of reduced MPS variables = 42088 346s *** Minimum energy encountered during all instructions = -109.151043508006 346s *** Minimum energy encountered during the last sweep = -109.151043508006 346s *** Maximum discarded weight during the last sweep = 0 346s ****************************************************************** 346s Stats: nIt(DAVIDSON) = 6 346s Energy at sites (10, 11) is -109.151043508007 346s Stats: nIt(DAVIDSON) = 8 346s Energy at sites (9, 10) is -109.151043508009 346s Stats: nIt(DAVIDSON) = 9 346s Energy at sites (8, 9) is -109.15104350801 346s Stats: nIt(DAVIDSON) = 12 346s Energy at sites (7, 8) is -109.151043508012 347s Stats: nIt(DAVIDSON) = 16 347s Energy at sites (6, 7) is -109.151043508016 347s Stats: nIt(DAVIDSON) = 15 347s Energy at sites (5, 6) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 9 348s Energy at sites (4, 5) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (3, 4) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (2, 3) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (1, 2) is -109.15104350802 348s ****************************************************************** 348s *** Information on left sweep 0 of instruction 1: 348s *** Elapsed wall time = 1.658661 seconds 348s *** |--> S.join = 0.006301 seconds 348s *** |--> S.solve = 1.408288 seconds 348s *** |--> S.split = 0.020885 seconds 348s *** |--> Tensor update = 0.22271 seconds 348s *** |--> create = 0.025032 seconds 348s *** |--> destroy = 0.007564 seconds 348s *** |--> disk write = 0.06629 seconds 348s *** |--> disk read = 0.029631 seconds 348s *** |--> calc = 0.094004 seconds 348s *** Disk write bandwidth = 285.941282356643 MB/s 348s *** Disk read bandwidth = 639.803687735448 MB/s 348s *** Minimum energy = -109.15104350802 348s *** Maximum discarded weight = 0 348s ****************************************************************** 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (0, 1) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (1, 2) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (2, 3) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (3, 4) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (4, 5) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (5, 6) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (6, 7) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (7, 8) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (8, 9) is -109.15104350802 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (9, 10) is -109.15104350802 348s ****************************************************************** 348s *** Information on right sweep 0 of instruction 1: 348s *** Elapsed wall time = 0.388464 seconds 348s *** |--> S.join = 0.006494 seconds 348s *** |--> S.solve = 0.146081 seconds 348s *** |--> S.split = 0.021664 seconds 348s *** |--> Tensor update = 0.213707 seconds 348s *** |--> create = 0.025379 seconds 348s *** |--> destroy = 0.008944 seconds 348s *** |--> disk write = 0.069569 seconds 348s *** |--> disk read = 0.030679 seconds 348s *** |--> calc = 0.078937 seconds 348s *** Disk write bandwidth = 272.506764094483 MB/s 348s *** Disk read bandwidth = 617.850894990772 MB/s 348s *** Minimum energy = -109.15104350802 348s *** Maximum discarded weight = 0 348s *** Energy difference with respect to previous leftright sweep = 1.45234935189364e-11 348s ****************************************************************** 348s *** Information on completed instruction 1: 348s *** The reduced virtual dimension DSU(2) = 1000 348s *** The total number of reduced MPS variables = 42088 348s *** Minimum energy encountered during all instructions = -109.15104350802 348s *** Minimum energy encountered during the last sweep = -109.15104350802 348s *** Maximum discarded weight during the last sweep = 0 348s ****************************************************************** 348s ******************************************** 348s *** 2-RDM and Correlations calculation *** 348s ******************************************** 349s N(N-1) = 90 349s Double trace of DMRG 2-RDM = 90.0000000000001 349s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 349s NOON of irrep Ag = [ 1.98871063378585 , 1.97536197541274 , 0.00984591678816161 , 0.00470461410567851 ]. 349s NOON of irrep B2g = [ 0.0697523330619955 ]. 349s NOON of irrep B3g = [ 0.0697523330620287 ]. 349s NOON of irrep B1u = [ 1.97776169529635 , 0.023321132586292 , 0.0072071678242097 , 0.00159956995925666 ]. 349s NOON of irrep B2u = [ 1.93599131405861 ]. 349s NOON of irrep B3u = [ 1.93599131405885 ]. 349s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463449493801 , 1.33874677104622 , 1.37978702348924 , 1.2042177850299 , 0.251356903326536 , 0.251356903326906 , 0.22583009877028 , 1.27404306378182 , 1.36623614369929 , 1.04222965480626 , 0.240067155475702 , 0.240067155474928 ]. 349s Idistance(0) = 8.93660236675831 349s Idistance(1) = 11.6776640773775 349s Idistance(2) = 19.6073916754421 349s *************************************************** 349s *** Timing information 2-RDM and Correlations *** 349s *************************************************** 349s *** Elapsed wall time = 0.651419 seconds 349s *** |--> MPS gauge change = 0.026071 seconds 349s *** |--> Diagram calc = 0.105143 seconds 349s *** |--> Tensor update = 0.518399 seconds 349s *** |--> create = 0.056548 seconds 349s *** |--> destroy = 0.014089 seconds 349s *** |--> disk write = 0.144907 seconds 349s *** |--> disk read = 0.062069 seconds 349s *** |--> calc = 0.240149 seconds 349s *** Disk write bandwidth = 261.802162368849 MB/s 349s *** Disk read bandwidth = 611.206333957093 MB/s 349s *************************************************** 349s Info on DMRG::operators rm call to system: 0 350s DMRGSCF::construct_gradient : Norm of the gradient = 3.14569648223798e-08 350s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 20 Davidson iterations. 350s DMRGSCF::augmentedHessianNR : Norm of the update = 6.61741484043435e-08 350s No file /tmp/CheMPS2_eri_temp.h5 found. 350s 350s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 350s Copyright (C) 2013-2021 Sebastian Wouters 350s 350s This program is free software; you can redistribute it and/or modify 350s it under the terms of the GNU General Public License as published by 350s the Free Software Foundation; either version 2 of the License, or 350s (at your option) any later version. 350s 350s This program is distributed in the hope that it will be useful, 350s but WITHOUT ANY WARRANTY; without even the implied warranty of 350s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 350s GNU General Public License for more details. 350s 350s You should have received a copy of the GNU General Public License along 350s with this program; if not, write to the Free Software Foundation, Inc., 350s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 350s 351s Stats: nIt(DAVIDSON) = 8 351s Energy at sites (10, 11) is -102.302322370629 351s Stats: nIt(DAVIDSON) = 15 351s Energy at sites (9, 10) is -102.60111161872 351s Stats: nIt(DAVIDSON) = 13 351s Energy at sites (8, 9) is -103.269413115961 351s Stats: nIt(DAVIDSON) = 20 351s Energy at sites (7, 8) is -105.262615687233 351s Stats: nIt(DAVIDSON) = 29 351s Energy at sites (6, 7) is -107.728979540295 353s Stats: nIt(DAVIDSON) = 36 353s Energy at sites (5, 6) is -109.151037290287 353s Stats: nIt(DAVIDSON) = 8 353s Energy at sites (4, 5) is -109.151043508001 353s Stats: nIt(DAVIDSON) = 1 353s Energy at sites (3, 4) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (2, 3) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (1, 2) is -109.151043508001 354s ****************************************************************** 354s *** Information on left sweep 0 of instruction 0: 354s *** Elapsed wall time = 2.974691 seconds 354s *** |--> S.join = 0.006621 seconds 354s *** |--> S.solve = 2.725424 seconds 354s *** |--> S.split = 0.020253 seconds 354s *** |--> Tensor update = 0.221712 seconds 354s *** |--> create = 0.026171 seconds 354s *** |--> destroy = 0.007411 seconds 354s *** |--> disk write = 0.066625 seconds 354s *** |--> disk read = 0.026104 seconds 354s *** |--> calc = 0.09514 seconds 354s *** Disk write bandwidth = 284.503528816839 MB/s 354s *** Disk read bandwidth = 726.249734572826 MB/s 354s *** Minimum energy = -109.151043508001 354s *** Maximum discarded weight = 0 354s ****************************************************************** 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (0, 1) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (1, 2) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (2, 3) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (3, 4) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (4, 5) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (5, 6) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (6, 7) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (7, 8) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (8, 9) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (9, 10) is -109.151043508001 354s ****************************************************************** 354s *** Information on right sweep 0 of instruction 0: 354s *** Elapsed wall time = 0.389533 seconds 354s *** |--> S.join = 0.00636 seconds 354s *** |--> S.solve = 0.150691 seconds 354s *** |--> S.split = 0.021264 seconds 354s *** |--> Tensor update = 0.210674 seconds 354s *** |--> create = 0.025605 seconds 354s *** |--> destroy = 0.00638 seconds 354s *** |--> disk write = 0.067322 seconds 354s *** |--> disk read = 0.0268770000000001 seconds 354s *** |--> calc = 0.084304 seconds 354s *** Disk write bandwidth = 281.602196477958 MB/s 354s *** Disk read bandwidth = 705.251613179366 MB/s 354s *** Minimum energy = -109.151043508001 354s *** Maximum discarded weight = 0 354s *** Energy difference with respect to previous leftright sweep = 109.151043508001 354s ****************************************************************** 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (10, 11) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (9, 10) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (8, 9) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (7, 8) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (6, 7) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (5, 6) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (4, 5) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (3, 4) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (2, 3) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (1, 2) is -109.151043508001 354s ****************************************************************** 354s *** Information on left sweep 1 of instruction 0: 354s *** Elapsed wall time = 0.405352 seconds 354s *** |--> S.join = 0.006504 seconds 354s *** |--> S.solve = 0.154677 seconds 354s *** |--> S.split = 0.020433 seconds 354s *** |--> Tensor update = 0.223152 seconds 354s *** |--> create = 0.027695 seconds 354s *** |--> destroy = 0.010205 seconds 354s *** |--> disk write = 0.065536 seconds 354s *** |--> disk read = 0.029657 seconds 354s *** |--> calc = 0.089842 seconds 354s *** Disk write bandwidth = 289.231073111296 MB/s 354s *** Disk read bandwidth = 639.242778139699 MB/s 354s *** Minimum energy = -109.151043508001 354s *** Maximum discarded weight = 0 354s ****************************************************************** 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (0, 1) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (1, 2) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (2, 3) is -109.151043508001 354s Stats: nIt(DAVIDSON) = 1 354s Energy at sites (3, 4) is -109.151043508001 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (4, 5) is -109.151043508001 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (5, 6) is -109.151043508001 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (6, 7) is -109.151043508001 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (7, 8) is -109.151043508001 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (8, 9) is -109.151043508001 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (9, 10) is -109.151043508001 355s ****************************************************************** 355s *** Information on right sweep 1 of instruction 0: 355s *** Elapsed wall time = 0.408186 seconds 355s *** |--> S.join = 0.006708 seconds 355s *** |--> S.solve = 0.153487 seconds 355s *** |--> S.split = 0.022813 seconds 355s *** |--> Tensor update = 0.224663 seconds 355s *** |--> create = 0.028273 seconds 355s *** |--> destroy = 0.011379 seconds 355s *** |--> disk write = 0.066903 seconds 355s *** |--> disk read = 0.028836 seconds 355s *** |--> calc = 0.0890710000000001 seconds 355s *** Disk write bandwidth = 283.365814257792 MB/s 355s *** Disk read bandwidth = 657.339700631914 MB/s 355s *** Minimum energy = -109.151043508001 355s *** Maximum discarded weight = 0 355s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 355s ****************************************************************** 355s *** Information on completed instruction 0: 355s *** The reduced virtual dimension DSU(2) = 500 355s *** The total number of reduced MPS variables = 42088 355s *** Minimum energy encountered during all instructions = -109.151043508001 355s *** Minimum energy encountered during the last sweep = -109.151043508001 355s *** Maximum discarded weight during the last sweep = 0 355s ****************************************************************** 355s Stats: nIt(DAVIDSON) = 6 355s Energy at sites (10, 11) is -109.151043508003 355s Stats: nIt(DAVIDSON) = 8 355s Energy at sites (9, 10) is -109.151043508006 355s Stats: nIt(DAVIDSON) = 10 355s Energy at sites (8, 9) is -109.151043508008 355s Stats: nIt(DAVIDSON) = 13 355s Energy at sites (7, 8) is -109.15104350801 355s Stats: nIt(DAVIDSON) = 16 355s Energy at sites (6, 7) is -109.151043508016 356s Stats: nIt(DAVIDSON) = 16 356s Energy at sites (5, 6) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 9 357s Energy at sites (4, 5) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (3, 4) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (2, 3) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (1, 2) is -109.15104350802 357s ****************************************************************** 357s *** Information on left sweep 0 of instruction 1: 357s *** Elapsed wall time = 1.837246 seconds 357s *** |--> S.join = 0.006242 seconds 357s *** |--> S.solve = 1.566867 seconds 357s *** |--> S.split = 0.021724 seconds 357s *** |--> Tensor update = 0.241935 seconds 357s *** |--> create = 0.028499 seconds 357s *** |--> destroy = 0.013167 seconds 357s *** |--> disk write = 0.072884 seconds 357s *** |--> disk read = 0.028982 seconds 357s *** |--> calc = 0.098212 seconds 357s *** Disk write bandwidth = 260.071450625952 MB/s 357s *** Disk read bandwidth = 654.130945803915 MB/s 357s *** Minimum energy = -109.15104350802 357s *** Maximum discarded weight = 0 357s ****************************************************************** 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (0, 1) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (1, 2) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (2, 3) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (3, 4) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (4, 5) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (5, 6) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (6, 7) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (7, 8) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (8, 9) is -109.15104350802 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (9, 10) is -109.15104350802 357s ****************************************************************** 357s *** Information on right sweep 0 of instruction 1: 357s *** Elapsed wall time = 0.398098 seconds 357s *** |--> S.join = 0.006275 seconds 357s *** |--> S.solve = 0.152247 seconds 357s *** |--> S.split = 0.024899 seconds 357s *** |--> Tensor update = 0.214158 seconds 357s *** |--> create = 0.030118 seconds 357s *** |--> destroy = 0.011442 seconds 357s *** |--> disk write = 0.059168 seconds 357s *** |--> disk read = 0.02732 seconds 357s *** |--> calc = 0.085929 seconds 357s *** Disk write bandwidth = 320.410070837092 MB/s 357s *** Disk read bandwidth = 693.815798221884 MB/s 357s *** Minimum energy = -109.15104350802 357s *** Maximum discarded weight = 0 357s *** Energy difference with respect to previous leftright sweep = 1.88435933523579e-11 357s ****************************************************************** 357s *** Information on completed instruction 1: 357s *** The reduced virtual dimension DSU(2) = 1000 357s *** The total number of reduced MPS variables = 42088 357s *** Minimum energy encountered during all instructions = -109.15104350802 357s *** Minimum energy encountered during the last sweep = -109.15104350802 357s *** Maximum discarded weight during the last sweep = 0 357s ****************************************************************** 357s **************************************************** 357s *** 2-RDM, 3-RDM, and Correlations calculation *** 357s **************************************************** 358s N(N-1) = 90 358s Double trace of DMRG 2-RDM = 90.0000000000001 358s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 358s NOON of irrep Ag = [ 1.9887106337857 , 1.97536197541338 , 0.00984591678827625 , 0.004704614105669 ]. 358s NOON of irrep B2g = [ 0.0697523330623653 ]. 358s NOON of irrep B3g = [ 0.069752333062398 ]. 358s NOON of irrep B1u = [ 1.97776169529627 , 0.0233211325859073 , 0.00720716782426592 , 0.00159956995925465 ]. 358s NOON of irrep B2u = [ 1.93599131405814 ]. 358s NOON of irrep B3u = [ 1.93599131405838 ]. 359s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463449493656 , 1.33874677104683 , 1.37978702348976 , 1.20421778503121 , 0.251356903328246 , 0.251356903328614 , 0.22583009876749 , 1.2740430637806 , 1.36623614369958 , 1.04222965480757 , 0.240067155477599 , 0.240067155476823 ]. 359s Idistance(0) = 8.93660236676999 359s Idistance(1) = 11.6776640773953 359s Idistance(2) = 19.6073916754378 359s N(N-1)(N-2) = 720 359s Triple trace of DMRG 3-RDM = 719.999999999999 359s *********************************************************** 359s *** Timing information 2-RDM, 3-RDM, and Correlations *** 359s *********************************************************** 359s *** Elapsed wall time = 1.437678 seconds 359s *** |--> MPS gauge change = 0.0289570000000001 seconds 359s *** |--> Diagram calc = 0.525372 seconds 359s *** |--> Tensor update = 0.865175 seconds 359s *** |--> create = 0.119148 seconds 359s *** |--> destroy = 0.046866 seconds 359s *** |--> disk write = 0.140847 seconds 359s *** |--> disk read = 0.061633 seconds 359s *** |--> calc = 0.498661 seconds 359s *** Disk write bandwidth = 269.348768112795 MB/s 359s *** Disk read bandwidth = 615.530088465316 MB/s 359s *********************************************************** 361s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 2.410361 seconds. 361s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 363s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 2.367597 seconds. 363s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 366s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 2.359976 seconds. 366s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 368s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 2.35427 seconds. 368s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 371s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 2.598566 seconds. 371s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 374s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 2.595009 seconds. 374s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 376s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 2.638881 seconds. 376s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 379s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 2.535699 seconds. 379s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 381s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 2.412497 seconds. 381s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 384s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 2.344528 seconds. 384s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 386s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 2.381526 seconds. 386s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 389s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 2.530013 seconds. 389s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 389s DMRG::solve_fock : Accuracy = 4.9960036108132e-16 390s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 391s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 2.607641 seconds. 391s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 392s DMRG::solve_fock : Accuracy = 9.99200722162641e-16 393s DMRG::solve_fock : Accuracy = 5.55111512312578e-16 394s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 2.466032 seconds. 394s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 394s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 395s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 396s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 2.464179 seconds. 396s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 397s DMRG::solve_fock : Accuracy = 1.66533453693773e-16 398s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 399s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 2.375028 seconds. 399s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 399s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 400s DMRG::solve_fock : Accuracy = 7.7715611723761e-16 401s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 2.418742 seconds. 401s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 401s DMRG::solve_fock : Accuracy = 3.5527136788005e-15 403s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 404s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 2.422304 seconds. 404s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 404s DMRG::solve_fock : Accuracy = 1.99840144432528e-15 405s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 406s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 2.340816 seconds. 406s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 406s DMRG::solve_fock : Accuracy = 1.4432899320127e-15 407s DMRG::solve_fock : Accuracy = 8.32667268468867e-16 409s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 2.598593 seconds. 409s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 409s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 410s DMRG::solve_fock : Accuracy = 4.16333634234434e-16 411s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 2.59095 seconds. 411s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 411s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 413s DMRG::solve_fock : Accuracy = 3.10862446895044e-15 414s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 2.600371 seconds. 414s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 414s DMRG::solve_fock : Accuracy = 4.71844785465692e-16 415s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 417s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 2.593656 seconds. 417s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 417s DMRG::solve_fock : Accuracy = 3.10862446895044e-15 418s DMRG::solve_fock : Accuracy = 1.99840144432528e-15 419s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 2.443767 seconds. 419s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 419s Info on DMRG::operators rm call to system: 0 419s CASPT2 : Deviation from pseudocanonical = 3.11380833729602 420s No file /tmp/CheMPS2_eri_temp.h5 found. 420s CASPT2 : Deviation from pseudocanonical = 3.0271304313257e-15 420s CASPT2 : Old size V_SD space = 7826 524s CASPT2 : Wall time tensors = 104.063853 seconds 527s CASPT2 : New size V_SD space = 7766 527s CASPT2 : Wall time diag(ovlp) = 2.996984 seconds 527s CASPT2 : Solution algorithm = Davidson 527s CASPT2 : Minimum(diagonal) = 1.24525740088572 537s CASPT2 : Number of iterations = 13 537s CASPT2 : Residual norm = 3.55076974582478e-11 538s CASPT2 : Reference weight = 0.971378386070886 538s CASPT2 : Wall time solution = 11.272135 seconds 538s CASPT2 : E2 [DIAGONAL] = -0.116186995361322 538s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484200165 538s CASPT2 : E2 [VARIATIONAL] = -0.116979484200171 538s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.26802299222 538s Info on system( rm CheMPS2_DIIS.h5 ) = 0 538s 539s autopkgtest [16:15:30]: test bintest: -----------------------] 542s autopkgtest [16:15:33]: test bintest: - - - - - - - - - - results - - - - - - - - - - 542s bintest PASS 546s autopkgtest [16:15:37]: @@@@@@@@@@@@@@@@@@@@ summary 546s libtest PASS 546s pytest PASS 546s bintest PASS