0s autopkgtest [19:21:25]: starting date and time: 2026-02-09 19:21:25+0000 0s autopkgtest [19:21:25]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [19:21:25]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.cw_rl7t2/out --timeout-copy=6000 --needs-internet=try --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:cmake --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=cmake/4.2.3-1ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-cpu2-ram4-disk20-amd64 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@sto01-28.secgroup --name adt-resolute-amd64-chemps2-20260209-192125-juju-7f2275-prod-proposed-migration-environment-2-51dc963b-34e4-45c1-af78-6b7de9b8005f --image adt/ubuntu-resolute-amd64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-autopkgtest-workers-amd64 -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-amd64-chemps2-20260209-192125-juju-7f2275-prod-proposed-migration-environment-2-51dc963b-34e4-45c1-af78-6b7de9b8005f from image adt/ubuntu-resolute-amd64-server-20260204.img (UUID fedf54b4-458b-493e-8072-6425c19717b4)... 92s autopkgtest [19:22:57]: testbed dpkg architecture: amd64 92s autopkgtest [19:22:57]: testbed apt version: 3.1.14 92s autopkgtest [19:22:57]: @@@@@@@@@@@@@@@@@@@@ test bed setup 92s autopkgtest [19:22:57]: testbed release detected to be: None 93s autopkgtest [19:22:58]: updating testbed package index (apt update) 93s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [124 kB] 93s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 93s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 93s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 93s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [177 kB] 93s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [1764 B] 93s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [1655 kB] 95s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [29.4 kB] 95s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main i386 Packages [211 kB] 95s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 Packages [252 kB] 96s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 c-n-f Metadata [5916 B] 96s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/restricted i386 Packages [2444 B] 96s Get:13 http://ftpmaster.internal/ubuntu resolute-proposed/restricted amd64 Packages [7744 B] 96s Get:14 http://ftpmaster.internal/ubuntu resolute-proposed/restricted amd64 c-n-f Metadata [316 B] 96s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/universe i386 Packages [662 kB] 97s Get:16 http://ftpmaster.internal/ubuntu resolute-proposed/universe amd64 Packages [1604 kB] 99s Get:17 http://ftpmaster.internal/ubuntu resolute-proposed/universe amd64 c-n-f Metadata [33.2 kB] 99s Get:18 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse amd64 Packages [25.2 kB] 99s Get:19 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse i386 Packages [4320 B] 99s Get:20 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse amd64 c-n-f Metadata [996 B] 100s Fetched 4797 kB in 6s (762 kB/s) 100s Reading package lists... 101s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 101s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 101s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 101s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 102s Reading package lists... 102s Reading package lists... 102s Building dependency tree... 102s Reading state information... 102s Calculating upgrade... 102s The following package was automatically installed and is no longer required: 102s libpython3.13 102s Use 'sudo apt autoremove' to remove it. 102s The following NEW packages will be installed: 102s libpython3.14 libpython3.14-minimal libpython3.14-stdlib 102s linux-headers-6.19.0-3 linux-headers-6.19.0-3-generic 102s linux-image-6.19.0-3-generic linux-modules-6.19.0-3-generic 102s linux-tools-6.19.0-3 linux-tools-6.19.0-3-generic 102s The following packages will be upgraded: 102s 3cpio amd64-microcode apt bpftool busybox-initramfs busybox-static 102s cryptsetup-bin dash dbus dbus-bin dbus-daemon dbus-session-bus-common 102s dbus-system-bus-common dbus-user-session debianutils dmsetup dracut-install 102s ethtool findutils gir1.2-girepository-3.0 gir1.2-glib-2.0 hwdata iproute2 102s iptables less libapt-pkg7.0 libattr1 libbpf1 libbsd0 libcryptsetup12 102s libdbus-1-3 libdevmapper1.02.1 libdrm-amdgpu1 libdrm-common libdrm2 102s libevent-core-2.1-7t64 libgdbm-compat4t64 libgdbm6t64 libgirepository-2.0-0 102s libglib2.0-0t64 libglib2.0-data libgpm2 libgudev-1.0-0 libidn2-0 libip4tc2 102s libip6tc2 libjansson4 libkeyutils1 liblsof0 libmaxminddb0 102s libnetfilter-conntrack3 libnpth0t64 libonig5 libpcap0.8t64 libpci3 102s libsensors-config libsensors5 libusb-1.0-0 libwrap0 libxau6 libxkbcommon0 102s libxtables12 linux-generic linux-headers-generic linux-headers-virtual 102s linux-image-generic linux-image-virtual linux-perf linux-tools-common 102s linux-virtual lsof man-db mawk patch pciutils pnp.ids pollinate 102s python3-linkify-it python3-markdown-it python3-referencing sed 102s shared-mime-info tar tcpdump ubuntu-kernel-accessories ubuntu-standard wget 102s 87 upgraded, 9 newly installed, 0 to remove and 0 not upgraded. 102s Need to get 236 MB of archives. 102s After this operation, 339 MB of additional disk space will be used. 102s Get:1 http://ftpmaster.internal/ubuntu resolute/main amd64 debianutils amd64 5.23.2build1 [93.3 kB] 102s Get:2 http://ftpmaster.internal/ubuntu resolute/main amd64 dash amd64 0.5.12-12ubuntu3 [96.0 kB] 102s Get:3 http://ftpmaster.internal/ubuntu resolute/main amd64 findutils amd64 4.10.0-3build2 [307 kB] 102s Get:4 http://ftpmaster.internal/ubuntu resolute/main amd64 sed amd64 4.9-2build3 [195 kB] 102s Get:5 http://ftpmaster.internal/ubuntu resolute/main amd64 tar amd64 1.35+dfsg-3.1build2 [257 kB] 102s Get:6 http://ftpmaster.internal/ubuntu resolute/main amd64 libattr1 amd64 1:2.5.2-3build2 [11.4 kB] 102s Get:7 http://ftpmaster.internal/ubuntu resolute/main amd64 libbsd0 amd64 0.12.2-2build2 [42.3 kB] 102s Get:8 http://ftpmaster.internal/ubuntu resolute/main amd64 mawk amd64 1.3.4.20260129-1 [133 kB] 103s Get:9 http://ftpmaster.internal/ubuntu resolute/main amd64 libapt-pkg7.0 amd64 3.1.15 [1151 kB] 104s Get:10 http://ftpmaster.internal/ubuntu resolute/main amd64 apt amd64 3.1.15 [1479 kB] 106s Get:11 http://ftpmaster.internal/ubuntu resolute/main amd64 dbus-system-bus-common all 1.16.2-2ubuntu3 [55.8 kB] 106s Get:12 http://ftpmaster.internal/ubuntu resolute/main amd64 dbus-session-bus-common all 1.16.2-2ubuntu3 [54.4 kB] 106s Get:13 http://ftpmaster.internal/ubuntu resolute/main amd64 dbus-user-session amd64 1.16.2-2ubuntu3 [9696 B] 106s Get:14 http://ftpmaster.internal/ubuntu resolute/main amd64 dbus-daemon amd64 1.16.2-2ubuntu3 [119 kB] 106s Get:15 http://ftpmaster.internal/ubuntu resolute/main amd64 dbus-bin amd64 1.16.2-2ubuntu3 [40.1 kB] 106s Get:16 http://ftpmaster.internal/ubuntu resolute/main amd64 dbus amd64 1.16.2-2ubuntu3 [24.2 kB] 106s Get:17 http://ftpmaster.internal/ubuntu resolute/main amd64 libdbus-1-3 amd64 1.16.2-2ubuntu3 [185 kB] 106s Get:18 http://ftpmaster.internal/ubuntu resolute/main amd64 libdevmapper1.02.1 amd64 2:1.02.205-2ubuntu3 [142 kB] 106s Get:19 http://ftpmaster.internal/ubuntu resolute/main amd64 dmsetup amd64 2:1.02.205-2ubuntu3 [79.4 kB] 106s Get:20 http://ftpmaster.internal/ubuntu resolute/main amd64 ethtool amd64 1:6.15-3build1 [318 kB] 106s Get:21 http://ftpmaster.internal/ubuntu resolute/main amd64 gir1.2-girepository-3.0 amd64 2.87.2-2 [25.2 kB] 106s Get:22 http://ftpmaster.internal/ubuntu resolute/main amd64 libgirepository-2.0-0 amd64 2.87.2-2 [76.1 kB] 106s Get:23 http://ftpmaster.internal/ubuntu resolute/main amd64 gir1.2-glib-2.0 amd64 2.87.2-2 [182 kB] 106s Get:24 http://ftpmaster.internal/ubuntu resolute/main amd64 libglib2.0-0t64 amd64 2.87.2-2 [1613 kB] 109s Get:25 http://ftpmaster.internal/ubuntu resolute/main amd64 libbpf1 amd64 1:1.6.2-1build1 [184 kB] 109s Get:26 http://ftpmaster.internal/ubuntu resolute/main amd64 iptables amd64 1.8.11-2ubuntu3 [381 kB] 109s Get:27 http://ftpmaster.internal/ubuntu resolute/main amd64 libip4tc2 amd64 1.8.11-2ubuntu3 [24.2 kB] 109s Get:28 http://ftpmaster.internal/ubuntu resolute/main amd64 libip6tc2 amd64 1.8.11-2ubuntu3 [24.4 kB] 109s Get:29 http://ftpmaster.internal/ubuntu resolute/main amd64 libnetfilter-conntrack3 amd64 1.1.1-1 [47.5 kB] 109s Get:30 http://ftpmaster.internal/ubuntu resolute/main amd64 libxtables12 amd64 1.8.11-2ubuntu3 [36.6 kB] 109s Get:31 http://ftpmaster.internal/ubuntu resolute/main amd64 iproute2 amd64 6.18.0-1ubuntu1 [1178 kB] 111s Get:32 http://ftpmaster.internal/ubuntu resolute/main amd64 less amd64 668-1build1 [172 kB] 111s Get:33 http://ftpmaster.internal/ubuntu resolute/main amd64 libcryptsetup12 amd64 2:2.8.0-1ubuntu3 [283 kB] 111s Get:34 http://ftpmaster.internal/ubuntu resolute/main amd64 libglib2.0-data all 2.87.2-2 [58.2 kB] 111s Get:35 http://ftpmaster.internal/ubuntu resolute/main amd64 libidn2-0 amd64 2.3.8-4build1 [67.6 kB] 111s Get:36 http://ftpmaster.internal/ubuntu resolute/main amd64 libkeyutils1 amd64 1.6.3-6ubuntu3 [10.6 kB] 111s Get:37 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-linkify-it all 2.0.3-1ubuntu3 [19.4 kB] 111s Get:38 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-markdown-it all 3.0.0-3build1 [54.4 kB] 111s Get:39 http://ftpmaster.internal/ubuntu resolute/main amd64 shared-mime-info amd64 2.4-5build3 [476 kB] 111s Get:40 http://ftpmaster.internal/ubuntu resolute/main amd64 busybox-static amd64 1:1.37.0-7ubuntu1 [1034 kB] 112s Get:41 http://ftpmaster.internal/ubuntu resolute/main amd64 libdrm-common all 2.4.131-1 [9774 B] 112s Get:42 http://ftpmaster.internal/ubuntu resolute/main amd64 libdrm2 amd64 2.4.131-1 [42.3 kB] 112s Get:43 http://ftpmaster.internal/ubuntu resolute/main amd64 libgdbm6t64 amd64 1.26-1build1 [36.5 kB] 112s Get:44 http://ftpmaster.internal/ubuntu resolute/main amd64 libgpm2 amd64 1.20.7-12build1 [14.4 kB] 112s Get:45 http://ftpmaster.internal/ubuntu resolute/main amd64 libjansson4 amd64 2.14-2build4 [33.2 kB] 113s Get:46 http://ftpmaster.internal/ubuntu resolute/main amd64 lsof amd64 4.99.4+dfsg-2build2 [239 kB] 113s Get:47 http://ftpmaster.internal/ubuntu resolute/main amd64 liblsof0 amd64 4.99.4+dfsg-2build2 [56.5 kB] 113s Get:48 http://ftpmaster.internal/ubuntu resolute/main amd64 libmaxminddb0 amd64 1.12.2-1build2 [18.9 kB] 113s Get:49 http://ftpmaster.internal/ubuntu resolute/main amd64 libpcap0.8t64 amd64 1.10.5-2ubuntu3 [154 kB] 113s Get:50 http://ftpmaster.internal/ubuntu resolute/main amd64 pciutils amd64 1:3.14.0-1build2 [95.5 kB] 113s Get:51 http://ftpmaster.internal/ubuntu resolute/main amd64 libpci3 amd64 1:3.14.0-1build2 [38.1 kB] 113s Get:52 http://ftpmaster.internal/ubuntu resolute/main amd64 libsensors-config all 1:3.6.2-2build1 [6862 B] 113s Get:53 http://ftpmaster.internal/ubuntu resolute/main amd64 libsensors5 amd64 1:3.6.2-2build1 [28.9 kB] 113s Get:54 http://ftpmaster.internal/ubuntu resolute/main amd64 libusb-1.0-0 amd64 2:1.0.29-2build1 [56.9 kB] 113s Get:55 http://ftpmaster.internal/ubuntu resolute/main amd64 libxau6 amd64 1:1.0.11-1build2 [7502 B] 113s Get:56 http://ftpmaster.internal/ubuntu resolute/main amd64 libxkbcommon0 amd64 1.13.1-1 [159 kB] 113s Get:57 http://ftpmaster.internal/ubuntu resolute/main amd64 man-db amd64 2.13.1-1build1 [1392 kB] 115s Get:58 http://ftpmaster.internal/ubuntu resolute/main amd64 tcpdump amd64 4.99.5-2ubuntu3 [477 kB] 115s Get:59 http://ftpmaster.internal/ubuntu resolute/main amd64 wget amd64 1.25.0-2ubuntu4 [353 kB] 115s Get:60 http://ftpmaster.internal/ubuntu resolute/main amd64 ubuntu-standard amd64 1.564 [13.3 kB] 115s Get:61 http://ftpmaster.internal/ubuntu resolute/main amd64 3cpio amd64 0.14.0-1ubuntu1 [285 kB] 115s Get:62 http://ftpmaster.internal/ubuntu resolute/main amd64 bpftool amd64 7.7.0+6.19.0-3.3 [1229 kB] 118s Get:63 http://ftpmaster.internal/ubuntu resolute/main amd64 busybox-initramfs amd64 1:1.37.0-7ubuntu1 [191 kB] 118s Get:64 http://ftpmaster.internal/ubuntu resolute/main amd64 cryptsetup-bin amd64 2:2.8.0-1ubuntu3 [228 kB] 118s Get:65 http://ftpmaster.internal/ubuntu resolute/main amd64 dracut-install amd64 109-11ubuntu1 [45.8 kB] 118s Get:66 http://ftpmaster.internal/ubuntu resolute/main amd64 hwdata all 0.394-1build1 [1566 B] 118s Get:67 http://ftpmaster.internal/ubuntu resolute/main amd64 pnp.ids all 0.394-1build1 [29.6 kB] 118s Get:68 http://ftpmaster.internal/ubuntu resolute/main amd64 libdrm-amdgpu1 amd64 2.4.131-1 [23.2 kB] 118s Get:69 http://ftpmaster.internal/ubuntu resolute/main amd64 libevent-core-2.1-7t64 amd64 2.1.12-stable-10build2 [93.1 kB] 118s Get:70 http://ftpmaster.internal/ubuntu resolute/main amd64 libgdbm-compat4t64 amd64 1.26-1build1 [6796 B] 118s Get:71 http://ftpmaster.internal/ubuntu resolute/main amd64 libgudev-1.0-0 amd64 1:238-7build1 [15.9 kB] 118s Get:72 http://ftpmaster.internal/ubuntu resolute/main amd64 libnpth0t64 amd64 1.8-3build1 [9302 B] 118s Get:73 http://ftpmaster.internal/ubuntu resolute/main amd64 libonig5 amd64 6.9.10-1build1 [174 kB] 119s Get:74 http://ftpmaster.internal/ubuntu resolute/main amd64 libpython3.14-minimal amd64 3.14.2-1 [920 kB] 120s Get:75 http://ftpmaster.internal/ubuntu resolute/main amd64 libpython3.14-stdlib amd64 3.14.2-1 [2398 kB] 124s Get:76 http://ftpmaster.internal/ubuntu resolute/main amd64 libpython3.14 amd64 3.14.2-1 [2568 kB] 129s Get:77 http://ftpmaster.internal/ubuntu resolute/main amd64 libwrap0 amd64 7.6.q-36build2 [48.5 kB] 129s Get:78 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-modules-6.19.0-3-generic amd64 6.19.0-3.3 [171 MB] 408s Get:79 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-image-6.19.0-3-generic amd64 6.19.0-3.3+1 [16.8 MB] 433s Get:80 http://ftpmaster.internal/ubuntu resolute/main amd64 amd64-microcode amd64 3.20251202.1ubuntu1 [459 kB] 433s Get:81 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-generic amd64 6.19.0-3.3 [1698 B] 433s Get:82 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-image-generic amd64 6.19.0-3.3 [12.2 kB] 433s Get:83 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-virtual amd64 6.19.0-3.3 [1700 B] 433s Get:84 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-image-virtual amd64 6.19.0-3.3 [12.1 kB] 433s Get:85 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-headers-virtual amd64 6.19.0-3.3 [1646 B] 434s Get:86 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-headers-6.19.0-3 all 6.19.0-3.3 [14.9 MB] 460s Get:87 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-headers-6.19.0-3-generic amd64 6.19.0-3.3 [4330 kB] 467s Get:88 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-headers-generic amd64 6.19.0-3.3 [12.0 kB] 467s Get:89 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-perf amd64 6.19.0-3.3 [4480 kB] 474s Get:90 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-tools-common all 6.19.0-3.3 [345 kB] 474s Get:91 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-tools-6.19.0-3 amd64 6.19.0-3.3 [1455 kB] 476s Get:92 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-tools-6.19.0-3-generic amd64 6.19.0-3.3 [1612 B] 476s Get:93 http://ftpmaster.internal/ubuntu resolute/main amd64 patch amd64 2.8-2build1 [95.7 kB] 476s Get:94 http://ftpmaster.internal/ubuntu resolute/main amd64 pollinate all 4.33-4ubuntu5 [14.0 kB] 476s Get:95 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-referencing all 0.36.2-1ubuntu2 [22.2 kB] 476s Get:96 http://ftpmaster.internal/ubuntu resolute/main amd64 ubuntu-kernel-accessories amd64 1.564 [13.1 kB] 477s dpkg-preconfigure: unable to re-open stdin: No such file or directory 477s Fetched 236 MB in 6min 14s (630 kB/s) 477s (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 ... 83957 files and directories currently installed.) 477s Preparing to unpack .../debianutils_5.23.2build1_amd64.deb ... 477s Unpacking debianutils (5.23.2build1) over (5.23.2) ... 477s Setting up debianutils (5.23.2build1) ... 477s (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 ... 83957 files and directories currently installed.) 477s Preparing to unpack .../dash_0.5.12-12ubuntu3_amd64.deb ... 477s Unpacking dash (0.5.12-12ubuntu3) over (0.5.12-12ubuntu2) ... 477s Setting up dash (0.5.12-12ubuntu3) ... 477s (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 ... 83957 files and directories currently installed.) 477s Preparing to unpack .../findutils_4.10.0-3build2_amd64.deb ... 477s Unpacking findutils (4.10.0-3build2) over (4.10.0-3build1) ... 477s Setting up findutils (4.10.0-3build2) ... 477s (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 ... 83957 files and directories currently installed.) 477s Preparing to unpack .../sed_4.9-2build3_amd64.deb ... 477s Unpacking sed (4.9-2build3) over (4.9-2build2) ... 477s Setting up sed (4.9-2build3) ... 477s (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 ... 83957 files and directories currently installed.) 477s Preparing to unpack .../tar_1.35+dfsg-3.1build2_amd64.deb ... 477s Unpacking tar (1.35+dfsg-3.1build2) over (1.35+dfsg-3.1build1) ... 477s Setting up tar (1.35+dfsg-3.1build2) ... 477s (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 ... 83957 files and directories currently installed.) 477s Preparing to unpack .../libattr1_1%3a2.5.2-3build2_amd64.deb ... 477s Unpacking libattr1:amd64 (1:2.5.2-3build2) over (1:2.5.2-3build1) ... 478s Setting up libattr1:amd64 (1:2.5.2-3build2) ... 478s (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 ... 83957 files and directories currently installed.) 478s Preparing to unpack .../00-libbsd0_0.12.2-2build2_amd64.deb ... 478s Unpacking libbsd0:amd64 (0.12.2-2build2) over (0.12.2-2build1) ... 478s Preparing to unpack .../01-mawk_1.3.4.20260129-1_amd64.deb ... 478s Unpacking mawk (1.3.4.20260129-1) over (1.3.4.20250131-2) ... 478s Preparing to unpack .../02-libapt-pkg7.0_3.1.15_amd64.deb ... 478s Unpacking libapt-pkg7.0:amd64 (3.1.15) over (3.1.14) ... 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... 499s I: /boot/vmlinuz is now a symlink to vmlinuz-6.19.0-3-generic 499s I: /boot/initrd.img is now a symlink to initrd.img-6.19.0-3-generic 499s Setting up libdbus-1-3:amd64 (1.16.2-2ubuntu3) ... 499s Setting up shared-mime-info (2.4-5build3) ... 500s Setting up patch (2.8-2build1) ... 500s Setting up gir1.2-glib-2.0:amd64 (2.87.2-2) ... 500s Setting up libsensors5:amd64 (1:3.6.2-2build1) ... 500s Setting up busybox-initramfs (1:1.37.0-7ubuntu1) ... 500s Setting up libxtables12:amd64 (1.8.11-2ubuntu3) ... 500s Setting up lsof (4.99.4+dfsg-2build2) ... 500s Setting up libpci3:amd64 (1:3.14.0-1build2) ... 500s Setting up libdevmapper1.02.1:amd64 (2:1.02.205-2ubuntu3) ... 500s Setting up dracut-install (109-11ubuntu1) ... 500s Setting up dmsetup (2:1.02.205-2ubuntu3) ... 500s Setting up libnetfilter-conntrack3:amd64 (1.1.1-1) ... 500s Setting up pnp.ids (0.394-1build1) ... 500s Setting up dbus-session-bus-common (1.16.2-2ubuntu3) ... 500s Setting up python3-linkify-it (2.0.3-1ubuntu3) ... 500s Setting up libpcap0.8t64:amd64 (1.10.5-2ubuntu3) ... 500s Setting up libcryptsetup12:amd64 (2:2.8.0-1ubuntu3) ... 500s Setting up mawk (1.3.4.20260129-1) ... 500s Setting up libevent-core-2.1-7t64:amd64 (2.1.12-stable-10build2) ... 500s Setting up libusb-1.0-0:amd64 (2:1.0.29-2build1) ... 500s Setting up libapt-pkg7.0:amd64 (3.1.15) ... 500s Setting up linux-image-virtual (6.19.0-3.3) ... 500s Setting up dbus-system-bus-common (1.16.2-2ubuntu3) ... 500s Setting up libbsd0:amd64 (0.12.2-2build2) ... 500s Setting up libdrm-common (2.4.131-1) ... 500s Setting up dbus-bin (1.16.2-2ubuntu3) ... 500s Setting up libonig5:amd64 (6.9.10-1build1) ... 500s Setting up libgudev-1.0-0:amd64 (1:238-7build1) ... 500s Setting up libbpf1:amd64 (1:1.6.2-1build1) ... 500s Setting up ethtool (1:6.15-3build1) ... 500s Setting up python3-referencing (0.36.2-1ubuntu2) ... 500s Setting up libxkbcommon0:amd64 (1.13.1-1) ... 500s Setting up cryptsetup-bin (2:2.8.0-1ubuntu3) ... 500s Setting up linux-headers-6.19.0-3-generic (6.19.0-3.3) ... 500s Setting up tcpdump (4.99.5-2ubuntu3) ... 500s Setting up linux-image-generic (6.19.0-3.3) ... 500s Setting up apt (3.1.15) ... 500s Setting up wget (1.25.0-2ubuntu4) ... 500s Setting up libgirepository-2.0-0:amd64 (2.87.2-2) ... 500s Setting up libpython3.14-stdlib:amd64 (3.14.2-1) ... 500s Setting up iptables (1.8.11-2ubuntu3) ... 500s Setting up iproute2 (6.18.0-1ubuntu1) ... 501s Setting up linux-headers-generic (6.19.0-3.3) ... 501s Setting up dbus-daemon (1.16.2-2ubuntu3) ... 501s Setting up gir1.2-girepository-3.0:amd64 (2.87.2-2) ... 501s Setting up hwdata (0.394-1build1) ... 501s Setting up dbus-user-session (1.16.2-2ubuntu3) ... 501s Setting up dbus (1.16.2-2ubuntu3) ... 501s A reboot is required to replace the running dbus-daemon. 501s Please reboot the system when convenient. 501s Setting up pciutils (1:3.14.0-1build2) ... 501s Setting up python3-markdown-it (3.0.0-3build1) ... 501s Setting up libdrm2:amd64 (2.4.131-1) ... 501s Setting up libpython3.14:amd64 (3.14.2-1) ... 501s Setting up linux-tools-common (6.19.0-3.3) ... 501s Setting up libdrm-amdgpu1:amd64 (2.4.131-1) ... 501s Setting up linux-headers-virtual (6.19.0-3.3) ... 501s Setting up linux-generic (6.19.0-3.3) ... 501s Setting up linux-tools-6.19.0-3 (6.19.0-3.3) ... 501s Setting up ubuntu-standard (1.564) ... 501s Setting up linux-virtual (6.19.0-3.3) ... 501s Setting up linux-perf (6.19.0-3.3) ... 501s Setting up linux-tools-6.19.0-3-generic (6.19.0-3.3) ... 501s Processing triggers for debianutils (5.23.2build1) ... 501s Processing triggers for install-info (7.2-5) ... 501s Processing triggers for initramfs-tools (0.150ubuntu7) ... 501s update-initramfs: Generating /boot/initrd.img-6.18.0-9-generic 506s Processing triggers for libc-bin (2.42-2ubuntu4) ... 506s Processing triggers for linux-image-6.19.0-3-generic (6.19.0-3.3+1) ... 506s /etc/kernel/postinst.d/initramfs-tools: 506s update-initramfs: Generating /boot/initrd.img-6.19.0-3-generic 509s /etc/kernel/postinst.d/zz-update-grub: 509s Sourcing file `/etc/default/grub' 509s Sourcing file `/etc/default/grub.d/50-cloudimg-settings.cfg' 509s Sourcing file `/etc/default/grub.d/90-autopkgtest.cfg' 509s Generating grub configuration file ... 509s Found linux image: /boot/vmlinuz-6.19.0-3-generic 509s Found initrd image: /boot/initrd.img-6.19.0-3-generic 510s Found linux image: /boot/vmlinuz-6.18.0-9-generic 510s Found initrd image: /boot/initrd.img-6.18.0-9-generic 510s Warning: os-prober will not be executed to detect other bootable partitions. 510s Systems on them will not be added to the GRUB boot configuration. 510s Check GRUB_DISABLE_OS_PROBER documentation entry. 510s Adding boot menu entry for UEFI Firmware Settings ... 510s done 510s autopkgtest [19:29:55]: upgrading testbed (apt dist-upgrade and autopurge) 510s Reading package lists... 511s Building dependency tree... 511s Reading state information... 511s Calculating upgrade... 511s The following package was automatically installed and is no longer required: 511s libpython3.13 511s Use 'sudo apt autoremove' to remove it. 511s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 511s Reading package lists... 511s Building dependency tree... 511s Reading state information... 511s Solving dependencies... 511s The following packages will be REMOVED: 511s libpython3.13* 511s 0 upgraded, 0 newly installed, 1 to remove and 0 not upgraded. 511s After this operation, 7599 kB disk space will be freed. 511s (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 ... 125268 files and directories currently installed.) 511s Removing libpython3.13:amd64 (3.13.11-1) ... 511s Processing triggers for libc-bin (2.42-2ubuntu4) ... 512s autopkgtest [19:29:57]: rebooting testbed after setup commands that affected boot 541s autopkgtest [19:30:26]: testbed running kernel: Linux 6.19.0-3-generic #3-Ubuntu SMP PREEMPT_DYNAMIC Fri Jan 23 20:01:24 UTC 2026 543s autopkgtest [19:30:28]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 547s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (dsc) [2244 B] 547s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (tar) [1250 kB] 547s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (diff) [15.8 kB] 547s gpgv: Signature made Fri Nov 14 17:32:49 2025 UTC 547s gpgv: using RSA key D54C3BFAFFB042DE382DA5D741CE7F0B9F1B8B32 547s gpgv: Can't check signature: No public key 547s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-5.dsc: no acceptable signature found 547s autopkgtest [19:30:32]: testing package chemps2 version 1.8.12-5 548s autopkgtest [19:30:33]: build not needed 548s autopkgtest [19:30:33]: test libtest: preparing testbed 548s Reading package lists... 548s Building dependency tree... 548s Reading state information... 549s Solving dependencies... 549s The following NEW packages will be installed: 549s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-x86-64-linux-gnu 549s cpp-x86-64-linux-gnu g++ g++-15 g++-15-x86-64-linux-gnu g++-x86-64-linux-gnu 549s gcc gcc-15 gcc-15-x86-64-linux-gnu gcc-x86-64-linux-gnu hdf5-helpers 549s krb5-multidev libaec-dev libaec0 libasan8 libblas3 libbrotli-dev 549s libc-dev-bin libc6-dev libcc1-0 libchemps2-3t64 libchemps2-dev libcrypt-dev 549s libcurl4-openssl-dev libevent-2.1-7t64 libgcc-15-dev libgfortran5 libgmp-dev 549s libgmpxx4ldbl libgnutls-dane0t64 libgnutls-openssl27t64 libgnutls28-dev 549s libgomp1 libgssrpc4t64 libhdf5-310 libhdf5-cpp-310 libhdf5-dev 549s libhdf5-fortran-310 libhdf5-hl-310 libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 549s libhwasan0 libidn2-dev libisl23 libitm1 libjpeg-dev libjpeg-turbo8 549s libjpeg-turbo8-dev libjpeg8 libjpeg8-dev libjsoncpp26 libkadm5clnt-mit12 549s libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev liblapack3 libldap-dev liblsan0 549s libmpc3 libnghttp2-dev libp11-kit-dev libpkgconf3 libpsl-dev libquadmath0 549s librhash1 librtmp-dev libssh2-1-dev libssl-dev libstdc++-15-dev libsz2 549s libtasn1-6-dev libtsan2 libubsan1 libunbound8 libzstd-dev linux-libc-dev 549s nettle-dev pkgconf pkgconf-bin python3-all python3-chemps2 python3-numpy 549s python3-numpy-dev python3.14 python3.14-minimal rpcsvc-proto zlib1g-dev 549s 0 upgraded, 93 newly installed, 0 to remove and 0 not upgraded. 549s Need to get 123 MB of archives. 549s After this operation, 453 MB of additional disk space will be used. 549s Get:1 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-numpy-dev amd64 1:2.3.5+ds-3 [147 kB] 549s Get:2 http://ftpmaster.internal/ubuntu resolute/main amd64 libblas3 amd64 3.12.1-7ubuntu1 [260 kB] 549s Get:3 http://ftpmaster.internal/ubuntu resolute/main amd64 libgfortran5 amd64 15.2.0-12ubuntu1 [939 kB] 550s Get:4 http://ftpmaster.internal/ubuntu resolute/main amd64 liblapack3 amd64 3.12.1-7ubuntu1 [2739 kB] 554s Get:5 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-numpy amd64 1:2.3.5+ds-3 [8129 kB] 565s Get:6 http://ftpmaster.internal/ubuntu resolute/main amd64 python3.14-minimal amd64 3.14.2-1 [2563 kB] 569s Get:7 http://ftpmaster.internal/ubuntu resolute/main amd64 libgomp1 amd64 15.2.0-12ubuntu1 [151 kB] 569s Get:8 http://ftpmaster.internal/ubuntu resolute/universe amd64 libsz2 amd64 1.1.5-1 [17.9 kB] 569s Get:9 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-310 amd64 1.14.6+repack-2 [1433 kB] 571s Get:10 http://ftpmaster.internal/ubuntu resolute/universe amd64 libchemps2-3t64 amd64 1.8.12-5 [552 kB] 572s Get:11 http://ftpmaster.internal/ubuntu resolute/universe amd64 chemps2 amd64 1.8.12-5 [25.9 kB] 572s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 cmake-data all 4.2.3-1ubuntu1 [2584 kB] 575s Get:13 http://ftpmaster.internal/ubuntu resolute/main amd64 libjsoncpp26 amd64 1.9.6-5 [84.0 kB] 575s Get:14 http://ftpmaster.internal/ubuntu resolute/main amd64 librhash1 amd64 1.4.6-1.1 [133 kB] 575s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 cmake amd64 4.2.3-1ubuntu1 [13.8 MB] 596s Get:16 http://ftpmaster.internal/ubuntu resolute/main amd64 libisl23 amd64 0.27-1build1 [691 kB] 597s Get:17 http://ftpmaster.internal/ubuntu resolute/main amd64 libmpc3 amd64 1.3.1-2 [54.8 kB] 597s Get:18 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp-15-x86-64-linux-gnu amd64 15.2.0-12ubuntu1 [12.9 MB] 616s Get:19 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp-15 amd64 15.2.0-12ubuntu1 [1034 B] 616s Get:20 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp-x86-64-linux-gnu amd64 4:15.2.0-4ubuntu1 [5746 B] 616s Get:21 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp amd64 4:15.2.0-4ubuntu1 [22.4 kB] 616s Get:22 http://ftpmaster.internal/ubuntu resolute/main amd64 libcc1-0 amd64 15.2.0-12ubuntu1 [47.4 kB] 616s Get:23 http://ftpmaster.internal/ubuntu resolute/main amd64 libitm1 amd64 15.2.0-12ubuntu1 [29.5 kB] 616s Get:24 http://ftpmaster.internal/ubuntu resolute/main amd64 libasan8 amd64 15.2.0-12ubuntu1 [3070 kB] 621s Get:25 http://ftpmaster.internal/ubuntu resolute/main amd64 liblsan0 amd64 15.2.0-12ubuntu1 [1360 kB] 623s Get:26 http://ftpmaster.internal/ubuntu resolute/main amd64 libtsan2 amd64 15.2.0-12ubuntu1 [2757 kB] 626s Get:27 http://ftpmaster.internal/ubuntu resolute/main amd64 libubsan1 amd64 15.2.0-12ubuntu1 [1210 kB] 628s Get:28 http://ftpmaster.internal/ubuntu resolute/main amd64 libhwasan0 amd64 15.2.0-12ubuntu1 [1685 kB] 631s Get:29 http://ftpmaster.internal/ubuntu resolute/main amd64 libquadmath0 amd64 15.2.0-12ubuntu1 [153 kB] 631s Get:30 http://ftpmaster.internal/ubuntu resolute/main amd64 libgcc-15-dev amd64 15.2.0-12ubuntu1 [2866 kB] 635s Get:31 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc-15-x86-64-linux-gnu amd64 15.2.0-12ubuntu1 [25.4 MB] 671s Get:32 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc-15 amd64 15.2.0-12ubuntu1 [530 kB] 671s Get:33 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc-x86-64-linux-gnu amd64 4:15.2.0-4ubuntu1 [1208 B] 671s Get:34 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc amd64 4:15.2.0-4ubuntu1 [5024 B] 671s Get:35 http://ftpmaster.internal/ubuntu resolute/main amd64 libc-dev-bin amd64 2.42-2ubuntu4 [23.3 kB] 671s Get:36 http://ftpmaster.internal/ubuntu resolute/main amd64 linux-libc-dev amd64 6.19.0-3.3 [1846 kB] 674s Get:37 http://ftpmaster.internal/ubuntu resolute/main amd64 libcrypt-dev amd64 1:4.5.1-1 [122 kB] 674s Get:38 http://ftpmaster.internal/ubuntu resolute/main amd64 rpcsvc-proto amd64 1.4.3-1build1 [68.3 kB] 674s Get:39 http://ftpmaster.internal/ubuntu resolute/main amd64 libc6-dev amd64 2.42-2ubuntu4 [2207 kB] 678s Get:40 http://ftpmaster.internal/ubuntu resolute/main amd64 libstdc++-15-dev amd64 15.2.0-12ubuntu1 [2553 kB] 683s Get:41 http://ftpmaster.internal/ubuntu resolute/main amd64 g++-15-x86-64-linux-gnu amd64 15.2.0-12ubuntu1 [14.4 MB] 705s Get:42 http://ftpmaster.internal/ubuntu resolute/main amd64 g++-15 amd64 15.2.0-12ubuntu1 [25.3 kB] 705s Get:43 http://ftpmaster.internal/ubuntu resolute/main amd64 g++-x86-64-linux-gnu amd64 4:15.2.0-4ubuntu1 [966 B] 705s Get:44 http://ftpmaster.internal/ubuntu resolute/main amd64 g++ amd64 4:15.2.0-4ubuntu1 [1100 B] 705s Get:45 http://ftpmaster.internal/ubuntu resolute/universe amd64 hdf5-helpers amd64 1.14.6+repack-2 [17.3 kB] 705s Get:46 http://ftpmaster.internal/ubuntu resolute/main amd64 comerr-dev amd64 2.1-1.47.2-3ubuntu2 [45.0 kB] 705s Get:47 http://ftpmaster.internal/ubuntu resolute/main amd64 libgssrpc4t64 amd64 1.22.1-2 [57.9 kB] 705s Get:48 http://ftpmaster.internal/ubuntu resolute/main amd64 libkadm5clnt-mit12 amd64 1.22.1-2 [40.2 kB] 705s Get:49 http://ftpmaster.internal/ubuntu resolute/main amd64 libkdb5-10t64 amd64 1.22.1-2 [41.6 kB] 705s Get:50 http://ftpmaster.internal/ubuntu resolute/main amd64 libkadm5srv-mit12 amd64 1.22.1-2 [55.0 kB] 705s Get:51 http://ftpmaster.internal/ubuntu resolute/main amd64 krb5-multidev amd64 1.22.1-2 [126 kB] 705s Get:52 http://ftpmaster.internal/ubuntu resolute/universe amd64 libaec0 amd64 1.1.5-1 [22.5 kB] 705s Get:53 http://ftpmaster.internal/ubuntu resolute/main amd64 libbrotli-dev amd64 1.1.0-2build6 [355 kB] 706s Get:54 http://ftpmaster.internal/ubuntu resolute/universe amd64 libchemps2-dev amd64 1.8.12-5 [614 kB] 707s Get:55 http://ftpmaster.internal/ubuntu resolute/main amd64 libidn2-dev amd64 2.3.8-4build1 [121 kB] 707s Get:56 http://ftpmaster.internal/ubuntu resolute/main amd64 libkrb5-dev amd64 1.22.1-2 [11.9 kB] 707s Get:57 http://ftpmaster.internal/ubuntu resolute/main amd64 libldap-dev amd64 2.6.10+dfsg-1ubuntu5 [315 kB] 707s Get:58 http://ftpmaster.internal/ubuntu resolute/main amd64 libpkgconf3 amd64 1.8.1-4build1 [32.8 kB] 707s Get:59 http://ftpmaster.internal/ubuntu resolute/main amd64 pkgconf-bin amd64 1.8.1-4build1 [21.7 kB] 707s Get:60 http://ftpmaster.internal/ubuntu resolute/main amd64 pkgconf amd64 1.8.1-4build1 [16.8 kB] 707s Get:61 http://ftpmaster.internal/ubuntu resolute/main amd64 libnghttp2-dev amd64 1.64.0-1.1ubuntu1 [120 kB] 707s Get:62 http://ftpmaster.internal/ubuntu resolute/main amd64 libpsl-dev amd64 0.21.2-1.1build2 [78.7 kB] 707s Get:63 http://ftpmaster.internal/ubuntu resolute/main amd64 libgmpxx4ldbl amd64 2:6.3.0+dfsg-5ubuntu1 [9956 B] 707s Get:64 http://ftpmaster.internal/ubuntu resolute/main amd64 libgmp-dev amd64 2:6.3.0+dfsg-5ubuntu1 [342 kB] 707s Get:65 http://ftpmaster.internal/ubuntu resolute/main amd64 libevent-2.1-7t64 amd64 2.1.12-stable-10build2 [145 kB] 707s Get:66 http://ftpmaster.internal/ubuntu resolute/main amd64 libunbound8 amd64 1.24.2-1ubuntu1 [462 kB] 707s Get:67 http://ftpmaster.internal/ubuntu resolute/main amd64 libgnutls-dane0t64 amd64 3.8.10-3ubuntu1 [24.5 kB] 707s Get:68 http://ftpmaster.internal/ubuntu resolute/main amd64 libgnutls-openssl27t64 amd64 3.8.10-3ubuntu1 [24.8 kB] 707s Get:69 http://ftpmaster.internal/ubuntu resolute/main amd64 libp11-kit-dev amd64 0.25.10-1 [29.3 kB] 707s Get:70 http://ftpmaster.internal/ubuntu resolute/main amd64 libtasn1-6-dev amd64 4.21.0-2 [92.4 kB] 707s Get:71 http://ftpmaster.internal/ubuntu resolute/main amd64 nettle-dev amd64 3.10.2-1 [1176 kB] 710s Get:72 http://ftpmaster.internal/ubuntu resolute/main amd64 libgnutls28-dev amd64 3.8.10-3ubuntu1 [1096 kB] 712s Get:73 http://ftpmaster.internal/ubuntu resolute/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1ubuntu2 [898 kB] 713s Get:74 http://ftpmaster.internal/ubuntu resolute/main amd64 librtmp-dev amd64 2.4+20151223.gitfa8646d.1-3 [69.2 kB] 713s Get:75 http://ftpmaster.internal/ubuntu resolute/main amd64 libssl-dev amd64 3.5.3-1ubuntu2 [2936 kB] 720s Get:76 http://ftpmaster.internal/ubuntu resolute/main amd64 libssh2-1-dev amd64 1.11.1-1build1 [288 kB] 720s Get:77 http://ftpmaster.internal/ubuntu resolute/main amd64 libzstd-dev amd64 1.5.7+dfsg-3 [376 kB] 720s Get:78 http://ftpmaster.internal/ubuntu resolute/main amd64 libcurl4-openssl-dev amd64 8.18.0-1ubuntu1 [543 kB] 721s Get:79 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-cpp-310 amd64 1.14.6+repack-2 [125 kB] 721s Get:80 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-fortran-310 amd64 1.14.6+repack-2 [106 kB] 721s Get:81 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-hl-310 amd64 1.14.6+repack-2 [59.9 kB] 721s Get:82 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-hl-fortran-310 amd64 1.14.6+repack-2 [32.1 kB] 721s Get:83 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-hl-cpp-310 amd64 1.14.6+repack-2 [11.9 kB] 721s Get:84 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg-turbo8 amd64 2.1.5-4ubuntu3 [156 kB] 721s Get:85 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg-turbo8-dev amd64 2.1.5-4ubuntu3 [300 kB] 721s Get:86 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg8 amd64 8c-2ubuntu11 [2148 B] 721s Get:87 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg8-dev amd64 8c-2ubuntu11 [1484 B] 721s Get:88 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg-dev amd64 8c-2ubuntu11 [1482 B] 721s Get:89 http://ftpmaster.internal/ubuntu resolute/universe amd64 libaec-dev amd64 1.1.5-1 [23.5 kB] 721s Get:90 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-dev amd64 1.14.6+repack-2 [3386 kB] 726s Get:91 http://ftpmaster.internal/ubuntu resolute/main amd64 python3.14 amd64 3.14.2-1 [816 kB] 727s Get:92 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-all amd64 3.13.9-3 [890 B] 727s Get:93 http://ftpmaster.internal/ubuntu resolute/universe amd64 python3-chemps2 amd64 1.8.12-5 [104 kB] 728s Fetched 123 MB in 2min 59s (690 kB/s) 728s Selecting previously unselected package python3-numpy-dev:amd64. 728s (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 ... 125264 files and directories currently installed.) 728s Preparing to unpack .../00-python3-numpy-dev_1%3a2.3.5+ds-3_amd64.deb ... 728s Unpacking python3-numpy-dev:amd64 (1:2.3.5+ds-3) ... 728s Selecting previously unselected package libblas3:amd64. 728s Preparing to unpack .../01-libblas3_3.12.1-7ubuntu1_amd64.deb ... 728s Unpacking libblas3:amd64 (3.12.1-7ubuntu1) ... 728s Selecting previously unselected package libgfortran5:amd64. 728s Preparing to unpack .../02-libgfortran5_15.2.0-12ubuntu1_amd64.deb ... 728s Unpacking libgfortran5:amd64 (15.2.0-12ubuntu1) ... 728s Selecting previously unselected package liblapack3:amd64. 728s Preparing to unpack .../03-liblapack3_3.12.1-7ubuntu1_amd64.deb ... 728s Unpacking liblapack3:amd64 (3.12.1-7ubuntu1) ... 728s Selecting previously unselected package python3-numpy. 728s Preparing to unpack .../04-python3-numpy_1%3a2.3.5+ds-3_amd64.deb ... 728s Unpacking python3-numpy (1:2.3.5+ds-3) ... 728s Selecting previously unselected package python3.14-minimal. 728s Preparing to unpack .../05-python3.14-minimal_3.14.2-1_amd64.deb ... 728s Unpacking python3.14-minimal (3.14.2-1) ... 728s Selecting previously unselected package libgomp1:amd64. 728s Preparing to unpack .../06-libgomp1_15.2.0-12ubuntu1_amd64.deb ... 728s Unpacking libgomp1:amd64 (15.2.0-12ubuntu1) ... 728s Selecting previously unselected package libsz2:amd64. 728s Preparing to unpack .../07-libsz2_1.1.5-1_amd64.deb ... 728s Unpacking libsz2:amd64 (1.1.5-1) ... 728s Selecting previously unselected package libhdf5-310:amd64. 728s Preparing to unpack .../08-libhdf5-310_1.14.6+repack-2_amd64.deb ... 728s Unpacking libhdf5-310:amd64 (1.14.6+repack-2) ... 728s Selecting previously unselected package libchemps2-3t64:amd64. 728s Preparing to unpack .../09-libchemps2-3t64_1.8.12-5_amd64.deb ... 728s Unpacking libchemps2-3t64:amd64 (1.8.12-5) ... 728s Selecting previously unselected package chemps2. 728s Preparing to unpack .../10-chemps2_1.8.12-5_amd64.deb ... 728s Unpacking chemps2 (1.8.12-5) ... 728s Selecting previously unselected package cmake-data. 728s Preparing to unpack .../11-cmake-data_4.2.3-1ubuntu1_all.deb ... 728s Unpacking cmake-data (4.2.3-1ubuntu1) ... 728s Selecting previously unselected package libjsoncpp26:amd64. 728s Preparing to unpack .../12-libjsoncpp26_1.9.6-5_amd64.deb ... 728s Unpacking libjsoncpp26:amd64 (1.9.6-5) ... 728s Selecting previously unselected package librhash1:amd64. 728s Preparing to unpack .../13-librhash1_1.4.6-1.1_amd64.deb ... 728s Unpacking librhash1:amd64 (1.4.6-1.1) ... 728s Selecting previously unselected package cmake. 728s Preparing to unpack .../14-cmake_4.2.3-1ubuntu1_amd64.deb ... 728s Unpacking cmake (4.2.3-1ubuntu1) ... 729s Selecting previously unselected package libisl23:amd64. 729s Preparing to unpack .../15-libisl23_0.27-1build1_amd64.deb ... 729s Unpacking libisl23:amd64 (0.27-1build1) ... 729s Selecting previously unselected package libmpc3:amd64. 729s Preparing to unpack .../16-libmpc3_1.3.1-2_amd64.deb ... 729s Unpacking libmpc3:amd64 (1.3.1-2) ... 729s Selecting previously unselected package cpp-15-x86-64-linux-gnu. 729s Preparing to unpack .../17-cpp-15-x86-64-linux-gnu_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking cpp-15-x86-64-linux-gnu (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package cpp-15. 729s Preparing to unpack .../18-cpp-15_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking cpp-15 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package cpp-x86-64-linux-gnu. 729s Preparing to unpack .../19-cpp-x86-64-linux-gnu_4%3a15.2.0-4ubuntu1_amd64.deb ... 729s Unpacking cpp-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 729s Selecting previously unselected package cpp. 729s Preparing to unpack .../20-cpp_4%3a15.2.0-4ubuntu1_amd64.deb ... 729s Unpacking cpp (4:15.2.0-4ubuntu1) ... 729s Selecting previously unselected package libcc1-0:amd64. 729s Preparing to unpack .../21-libcc1-0_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking libcc1-0:amd64 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package libitm1:amd64. 729s Preparing to unpack .../22-libitm1_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking libitm1:amd64 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package libasan8:amd64. 729s Preparing to unpack .../23-libasan8_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking libasan8:amd64 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package liblsan0:amd64. 729s Preparing to unpack .../24-liblsan0_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking liblsan0:amd64 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package libtsan2:amd64. 729s Preparing to unpack .../25-libtsan2_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking libtsan2:amd64 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package libubsan1:amd64. 729s Preparing to unpack .../26-libubsan1_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking libubsan1:amd64 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package libhwasan0:amd64. 729s Preparing to unpack .../27-libhwasan0_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking libhwasan0:amd64 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package libquadmath0:amd64. 729s Preparing to unpack .../28-libquadmath0_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking libquadmath0:amd64 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package libgcc-15-dev:amd64. 729s Preparing to unpack .../29-libgcc-15-dev_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking libgcc-15-dev:amd64 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package gcc-15-x86-64-linux-gnu. 729s Preparing to unpack .../30-gcc-15-x86-64-linux-gnu_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking gcc-15-x86-64-linux-gnu (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package gcc-15. 729s Preparing to unpack .../31-gcc-15_15.2.0-12ubuntu1_amd64.deb ... 729s Unpacking gcc-15 (15.2.0-12ubuntu1) ... 729s Selecting previously unselected package gcc-x86-64-linux-gnu. 729s Preparing to unpack .../32-gcc-x86-64-linux-gnu_4%3a15.2.0-4ubuntu1_amd64.deb ... 729s Unpacking gcc-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 729s Selecting previously unselected package gcc. 729s Preparing to unpack .../33-gcc_4%3a15.2.0-4ubuntu1_amd64.deb ... 729s Unpacking gcc (4:15.2.0-4ubuntu1) ... 729s Selecting previously unselected package libc-dev-bin. 729s Preparing to unpack .../34-libc-dev-bin_2.42-2ubuntu4_amd64.deb ... 729s Unpacking libc-dev-bin (2.42-2ubuntu4) ... 729s Selecting previously unselected package linux-libc-dev:amd64. 729s Preparing to unpack .../35-linux-libc-dev_6.19.0-3.3_amd64.deb ... 729s Unpacking linux-libc-dev:amd64 (6.19.0-3.3) ... 730s Selecting previously unselected package libcrypt-dev:amd64. 730s Preparing to unpack .../36-libcrypt-dev_1%3a4.5.1-1_amd64.deb ... 730s Unpacking libcrypt-dev:amd64 (1:4.5.1-1) ... 730s Selecting previously unselected package rpcsvc-proto. 730s Preparing to unpack .../37-rpcsvc-proto_1.4.3-1build1_amd64.deb ... 730s Unpacking rpcsvc-proto (1.4.3-1build1) ... 730s Selecting previously unselected package libc6-dev:amd64. 730s Preparing to unpack .../38-libc6-dev_2.42-2ubuntu4_amd64.deb ... 730s Unpacking libc6-dev:amd64 (2.42-2ubuntu4) ... 730s Selecting previously unselected package libstdc++-15-dev:amd64. 730s Preparing to unpack .../39-libstdc++-15-dev_15.2.0-12ubuntu1_amd64.deb ... 730s Unpacking libstdc++-15-dev:amd64 (15.2.0-12ubuntu1) ... 730s Selecting previously unselected package g++-15-x86-64-linux-gnu. 730s Preparing to unpack .../40-g++-15-x86-64-linux-gnu_15.2.0-12ubuntu1_amd64.deb ... 730s Unpacking g++-15-x86-64-linux-gnu (15.2.0-12ubuntu1) ... 730s Selecting previously unselected package g++-15. 730s Preparing to unpack .../41-g++-15_15.2.0-12ubuntu1_amd64.deb ... 730s Unpacking g++-15 (15.2.0-12ubuntu1) ... 730s Selecting previously unselected package g++-x86-64-linux-gnu. 730s Preparing to unpack .../42-g++-x86-64-linux-gnu_4%3a15.2.0-4ubuntu1_amd64.deb ... 730s Unpacking g++-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 730s Selecting previously unselected package g++. 730s Preparing to unpack .../43-g++_4%3a15.2.0-4ubuntu1_amd64.deb ... 730s Unpacking g++ (4:15.2.0-4ubuntu1) ... 730s Selecting previously unselected package hdf5-helpers. 730s Preparing to unpack .../44-hdf5-helpers_1.14.6+repack-2_amd64.deb ... 730s Unpacking hdf5-helpers (1.14.6+repack-2) ... 730s Selecting previously unselected package comerr-dev:amd64. 730s Preparing to unpack .../45-comerr-dev_2.1-1.47.2-3ubuntu2_amd64.deb ... 730s Unpacking comerr-dev:amd64 (2.1-1.47.2-3ubuntu2) ... 730s Selecting previously unselected package libgssrpc4t64:amd64. 730s Preparing to unpack .../46-libgssrpc4t64_1.22.1-2_amd64.deb ... 730s Unpacking libgssrpc4t64:amd64 (1.22.1-2) ... 730s Selecting previously unselected package libkadm5clnt-mit12:amd64. 730s Preparing to unpack .../47-libkadm5clnt-mit12_1.22.1-2_amd64.deb ... 730s Unpacking libkadm5clnt-mit12:amd64 (1.22.1-2) ... 730s Selecting previously unselected package libkdb5-10t64:amd64. 730s Preparing to unpack .../48-libkdb5-10t64_1.22.1-2_amd64.deb ... 730s Unpacking libkdb5-10t64:amd64 (1.22.1-2) ... 730s Selecting previously unselected package libkadm5srv-mit12:amd64. 730s Preparing to unpack .../49-libkadm5srv-mit12_1.22.1-2_amd64.deb ... 730s Unpacking libkadm5srv-mit12:amd64 (1.22.1-2) ... 730s Selecting previously unselected package krb5-multidev:amd64. 730s Preparing to unpack .../50-krb5-multidev_1.22.1-2_amd64.deb ... 730s Unpacking krb5-multidev:amd64 (1.22.1-2) ... 730s Selecting previously unselected package libaec0:amd64. 730s Preparing to unpack .../51-libaec0_1.1.5-1_amd64.deb ... 730s Unpacking libaec0:amd64 (1.1.5-1) ... 730s Selecting previously unselected package libbrotli-dev:amd64. 730s Preparing to unpack .../52-libbrotli-dev_1.1.0-2build6_amd64.deb ... 730s Unpacking libbrotli-dev:amd64 (1.1.0-2build6) ... 730s Selecting previously unselected package libchemps2-dev. 730s Preparing to unpack .../53-libchemps2-dev_1.8.12-5_amd64.deb ... 730s Unpacking libchemps2-dev (1.8.12-5) ... 730s Selecting previously unselected package libidn2-dev:amd64. 730s Preparing to unpack .../54-libidn2-dev_2.3.8-4build1_amd64.deb ... 730s Unpacking libidn2-dev:amd64 (2.3.8-4build1) ... 730s Selecting previously unselected package libkrb5-dev:amd64. 730s Preparing to unpack .../55-libkrb5-dev_1.22.1-2_amd64.deb 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... 730s Selecting previously unselected package libpsl-dev:amd64. 730s Preparing to unpack .../61-libpsl-dev_0.21.2-1.1build2_amd64.deb ... 730s Unpacking libpsl-dev:amd64 (0.21.2-1.1build2) ... 730s Selecting previously unselected package libgmpxx4ldbl:amd64. 730s Preparing to unpack .../62-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_amd64.deb ... 730s Unpacking libgmpxx4ldbl:amd64 (2:6.3.0+dfsg-5ubuntu1) ... 730s Selecting previously unselected package libgmp-dev:amd64. 730s Preparing to unpack .../63-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_amd64.deb ... 730s Unpacking libgmp-dev:amd64 (2:6.3.0+dfsg-5ubuntu1) ... 730s Selecting previously unselected package libevent-2.1-7t64:amd64. 730s Preparing to unpack .../64-libevent-2.1-7t64_2.1.12-stable-10build2_amd64.deb ... 730s Unpacking libevent-2.1-7t64:amd64 (2.1.12-stable-10build2) ... 730s Selecting previously unselected package libunbound8:amd64. 730s Preparing to unpack .../65-libunbound8_1.24.2-1ubuntu1_amd64.deb ... 730s Unpacking libunbound8:amd64 (1.24.2-1ubuntu1) ... 730s Selecting previously unselected package libgnutls-dane0t64:amd64. 730s Preparing to unpack .../66-libgnutls-dane0t64_3.8.10-3ubuntu1_amd64.deb ... 730s Unpacking libgnutls-dane0t64:amd64 (3.8.10-3ubuntu1) ... 730s Selecting previously unselected package libgnutls-openssl27t64:amd64. 730s Preparing to unpack .../67-libgnutls-openssl27t64_3.8.10-3ubuntu1_amd64.deb ... 730s Unpacking libgnutls-openssl27t64:amd64 (3.8.10-3ubuntu1) ... 730s Selecting previously unselected package libp11-kit-dev:amd64. 730s Preparing to unpack .../68-libp11-kit-dev_0.25.10-1_amd64.deb ... 730s Unpacking libp11-kit-dev:amd64 (0.25.10-1) ... 730s Selecting previously unselected package libtasn1-6-dev:amd64. 730s Preparing to unpack .../69-libtasn1-6-dev_4.21.0-2_amd64.deb ... 730s Unpacking libtasn1-6-dev:amd64 (4.21.0-2) ... 730s Selecting previously unselected package nettle-dev:amd64. 730s Preparing to unpack .../70-nettle-dev_3.10.2-1_amd64.deb ... 730s 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.../75-libssh2-1-dev_1.11.1-1build1_amd64.deb ... 731s Unpacking libssh2-1-dev:amd64 (1.11.1-1build1) ... 731s Selecting previously unselected package libzstd-dev:amd64. 731s Preparing to unpack .../76-libzstd-dev_1.5.7+dfsg-3_amd64.deb ... 731s Unpacking libzstd-dev:amd64 (1.5.7+dfsg-3) ... 731s Selecting previously unselected package libcurl4-openssl-dev:amd64. 731s Preparing to unpack .../77-libcurl4-openssl-dev_8.18.0-1ubuntu1_amd64.deb ... 731s Unpacking libcurl4-openssl-dev:amd64 (8.18.0-1ubuntu1) ... 731s Selecting previously unselected package libhdf5-cpp-310:amd64. 731s Preparing to unpack .../78-libhdf5-cpp-310_1.14.6+repack-2_amd64.deb ... 731s Unpacking libhdf5-cpp-310:amd64 (1.14.6+repack-2) ... 731s Selecting previously unselected package libhdf5-fortran-310:amd64. 731s Preparing to unpack .../79-libhdf5-fortran-310_1.14.6+repack-2_amd64.deb ... 731s Unpacking libhdf5-fortran-310:amd64 (1.14.6+repack-2) ... 731s Selecting previously unselected package libhdf5-hl-310:amd64. 731s Preparing to unpack .../80-libhdf5-hl-310_1.14.6+repack-2_amd64.deb ... 731s Unpacking libhdf5-hl-310:amd64 (1.14.6+repack-2) ... 731s Selecting previously unselected package libhdf5-hl-fortran-310:amd64. 731s Preparing to unpack .../81-libhdf5-hl-fortran-310_1.14.6+repack-2_amd64.deb ... 731s Unpacking libhdf5-hl-fortran-310:amd64 (1.14.6+repack-2) ... 731s Selecting previously unselected package libhdf5-hl-cpp-310:amd64. 731s Preparing to unpack .../82-libhdf5-hl-cpp-310_1.14.6+repack-2_amd64.deb ... 731s Unpacking libhdf5-hl-cpp-310:amd64 (1.14.6+repack-2) ... 731s Selecting previously unselected package libjpeg-turbo8:amd64. 731s Preparing to unpack .../83-libjpeg-turbo8_2.1.5-4ubuntu3_amd64.deb ... 731s Unpacking libjpeg-turbo8:amd64 (2.1.5-4ubuntu3) ... 731s Selecting previously unselected package libjpeg-turbo8-dev:amd64. 731s Preparing to unpack .../84-libjpeg-turbo8-dev_2.1.5-4ubuntu3_amd64.deb ... 731s Unpacking libjpeg-turbo8-dev:amd64 (2.1.5-4ubuntu3) ... 731s Selecting previously unselected package libjpeg8:amd64. 731s Preparing to unpack .../85-libjpeg8_8c-2ubuntu11_amd64.deb ... 731s Unpacking libjpeg8:amd64 (8c-2ubuntu11) ... 731s Selecting previously unselected package libjpeg8-dev:amd64. 731s Preparing to unpack .../86-libjpeg8-dev_8c-2ubuntu11_amd64.deb ... 731s Unpacking libjpeg8-dev:amd64 (8c-2ubuntu11) ... 731s Selecting previously unselected package libjpeg-dev:amd64. 731s Preparing to unpack .../87-libjpeg-dev_8c-2ubuntu11_amd64.deb ... 731s Unpacking libjpeg-dev:amd64 (8c-2ubuntu11) ... 731s Selecting previously unselected package libaec-dev:amd64. 731s Preparing to unpack .../88-libaec-dev_1.1.5-1_amd64.deb ... 731s Unpacking libaec-dev:amd64 (1.1.5-1) ... 731s Selecting previously unselected package libhdf5-dev. 731s Preparing to unpack .../89-libhdf5-dev_1.14.6+repack-2_amd64.deb ... 731s Unpacking libhdf5-dev (1.14.6+repack-2) ... 731s Selecting previously unselected package python3.14. 731s Preparing to unpack .../90-python3.14_3.14.2-1_amd64.deb ... 731s Unpacking python3.14 (3.14.2-1) ... 731s Selecting previously unselected package python3-all. 731s Preparing to unpack .../91-python3-all_3.13.9-3_amd64.deb ... 731s Unpacking python3-all (3.13.9-3) ... 731s Selecting previously unselected package python3-chemps2:amd64. 731s Preparing to unpack .../92-python3-chemps2_1.8.12-5_amd64.deb ... 731s Unpacking python3-chemps2:amd64 (1.8.12-5) ... 731s Setting up libgnutls-openssl27t64:amd64 (3.8.10-3ubuntu1) ... 731s Setting up libzstd-dev:amd64 (1.5.7+dfsg-3) ... 731s Setting up hdf5-helpers (1.14.6+repack-2) ... 731s Setting up linux-libc-dev:amd64 (6.19.0-3.3) ... 731s Setting up libevent-2.1-7t64:amd64 (2.1.12-stable-10build2) ... 731s Setting up libgomp1:amd64 (15.2.0-12ubuntu1) ... 731s Setting up libaec0:amd64 (1.1.5-1) ... 731s Setting up libpsl-dev:amd64 (0.21.2-1.1build2) ... 731s Setting up libblas3:amd64 (3.12.1-7ubuntu1) ... 731s update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode 731s Setting up libunbound8:amd64 (1.24.2-1ubuntu1) ... 731s Setting up libpkgconf3:amd64 (1.8.1-4build1) ... 731s Setting up libgmpxx4ldbl:amd64 (2:6.3.0+dfsg-5ubuntu1) ... 731s Setting up rpcsvc-proto (1.4.3-1build1) ... 731s Setting up libgnutls-dane0t64:amd64 (3.8.10-3ubuntu1) ... 731s Setting up libgssrpc4t64:amd64 (1.22.1-2) ... 731s Setting up libjsoncpp26:amd64 (1.9.6-5) ... 731s Setting up libldap-dev:amd64 (2.6.10+dfsg-1ubuntu5) ... 731s Setting up libquadmath0:amd64 (15.2.0-12ubuntu1) ... 731s Setting up libssl-dev:amd64 (3.5.3-1ubuntu2) ... 731s Setting up libmpc3:amd64 (1.3.1-2) ... 731s Setting up python3-numpy-dev:amd64 (1:2.3.5+ds-3) ... 731s Setting up pkgconf-bin (1.8.1-4build1) ... 731s Setting up libjpeg-turbo8:amd64 (2.1.5-4ubuntu3) ... 731s Setting up libidn2-dev:amd64 (2.3.8-4build1) ... 731s Setting up libgfortran5:amd64 (15.2.0-12ubuntu1) ... 731s Setting up libubsan1:amd64 (15.2.0-12ubuntu1) ... 731s Setting up libhwasan0:amd64 (15.2.0-12ubuntu1) ... 731s Setting up libcrypt-dev:amd64 (1:4.5.1-1) ... 731s Setting up libasan8:amd64 (15.2.0-12ubuntu1) ... 731s Setting up cmake-data (4.2.3-1ubuntu1) ... 731s Setting up librhash1:amd64 (1.4.6-1.1) ... 731s Setting up libtsan2:amd64 (15.2.0-12ubuntu1) ... 731s Setting up libisl23:amd64 (0.27-1build1) ... 731s Setting up libc-dev-bin (2.42-2ubuntu4) ... 731s Setting up libtasn1-6-dev:amd64 (4.21.0-2) ... 731s Setting up python3.14-minimal (3.14.2-1) ... 732s Setting up libcc1-0:amd64 (15.2.0-12ubuntu1) ... 732s Setting up libbrotli-dev:amd64 (1.1.0-2build6) ... 732s Setting up liblsan0:amd64 (15.2.0-12ubuntu1) ... 732s Setting up libp11-kit-dev:amd64 (0.25.10-1) ... 732s Setting up libsz2:amd64 (1.1.5-1) ... 732s Setting up libitm1:amd64 (15.2.0-12ubuntu1) ... 732s Setting up libkadm5clnt-mit12:amd64 (1.22.1-2) ... 732s Setting up libjpeg8:amd64 (8c-2ubuntu11) ... 732s Setting up liblapack3:amd64 (3.12.1-7ubuntu1) ... 732s update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode 732s Setting up libgcc-15-dev:amd64 (15.2.0-12ubuntu1) ... 732s Setting up libgmp-dev:amd64 (2:6.3.0+dfsg-5ubuntu1) ... 732s Setting up nettle-dev:amd64 (3.10.2-1) ... 732s Setting up libkdb5-10t64:amd64 (1.22.1-2) ... 732s Setting up libaec-dev:amd64 (1.1.5-1) ... 732s Setting up cpp-15-x86-64-linux-gnu (15.2.0-12ubuntu1) ... 732s Setting up pkgconf:amd64 (1.8.1-4build1) ... 732s Setting up gcc-15-x86-64-linux-gnu (15.2.0-12ubuntu1) ... 732s Setting up python3-numpy (1:2.3.5+ds-3) ... 734s Setting up libhdf5-310:amd64 (1.14.6+repack-2) ... 734s Setting up cpp-15 (15.2.0-12ubuntu1) ... 734s Setting up libkadm5srv-mit12:amd64 (1.22.1-2) ... 734s Setting up cmake (4.2.3-1ubuntu1) ... 734s Setting up libc6-dev:amd64 (2.42-2ubuntu4) ... 734s Setting up python3.14 (3.14.2-1) ... 735s Setting up libhdf5-fortran-310:amd64 (1.14.6+repack-2) ... 735s Setting up libhdf5-cpp-310:amd64 (1.14.6+repack-2) ... 735s Setting up cpp-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 735s Setting up libgnutls28-dev:amd64 (3.8.10-3ubuntu1) ... 735s Setting up libnghttp2-dev:amd64 (1.64.0-1.1ubuntu1) ... 735s Setting up libhdf5-hl-310:amd64 (1.14.6+repack-2) ... 735s Setting up libjpeg-turbo8-dev:amd64 (2.1.5-4ubuntu3) ... 735s Setting up gcc-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 735s Setting up python3-all (3.13.9-3) ... 735s Setting up gcc-15 (15.2.0-12ubuntu1) ... 735s Setting up libstdc++-15-dev:amd64 (15.2.0-12ubuntu1) ... 735s Setting up comerr-dev:amd64 (2.1-1.47.2-3ubuntu2) ... 735s Setting up libchemps2-3t64:amd64 (1.8.12-5) ... 735s Setting up zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 735s Setting up chemps2 (1.8.12-5) ... 735s Setting up cpp (4:15.2.0-4ubuntu1) ... 735s Setting up libjpeg8-dev:amd64 (8c-2ubuntu11) ... 735s Setting up python3-chemps2:amd64 (1.8.12-5) ... 735s Setting up krb5-multidev:amd64 (1.22.1-2) ... 735s Setting up libhdf5-hl-cpp-310:amd64 (1.14.6+repack-2) ... 735s Setting up libhdf5-hl-fortran-310:amd64 (1.14.6+repack-2) ... 735s Setting up g++-15-x86-64-linux-gnu (15.2.0-12ubuntu1) ... 735s Setting up libchemps2-dev (1.8.12-5) ... 735s Setting up libjpeg-dev:amd64 (8c-2ubuntu11) ... 735s Setting up gcc (4:15.2.0-4ubuntu1) ... 735s Setting up libkrb5-dev:amd64 (1.22.1-2) ... 735s Setting up librtmp-dev:amd64 (2.4+20151223.gitfa8646d.1-3) ... 735s Setting up libssh2-1-dev:amd64 (1.11.1-1build1) ... 735s Setting up g++-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 735s Setting up g++-15 (15.2.0-12ubuntu1) ... 735s Setting up libcurl4-openssl-dev:amd64 (8.18.0-1ubuntu1) ... 735s Setting up libhdf5-dev (1.14.6+repack-2) ... 735s update-alternatives: using /usr/lib/x86_64-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/x86_64-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 735s Setting up g++ (4:15.2.0-4ubuntu1) ... 735s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 735s Processing triggers for libc-bin (2.42-2ubuntu4) ... 735s Processing triggers for systemd (259-1ubuntu3) ... 735s Processing triggers for man-db (2.13.1-1build1) ... 736s Processing triggers for install-info (7.2-5) ... 737s autopkgtest [19:33:42]: test libtest: [----------------------- 737s -- Configuring incomplete, errors occurred! 737s 737s SRCDIR="$(pwd)" 737s cd $AUTOPKGTEST_TMP 737s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 737s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 737s cp $SRCDIR/debian/tests/CMakeLists.txt . 737s 737s cmake . 737s CMake Error at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 737s Compatibility with CMake < 3.5 has been removed from CMake. 737s 737s Update the VERSION argument value. Or, use the ... syntax 737s to tell CMake that the project requires at least but has been updated 737s to work with policies introduced by or earlier. 737s 737s Or, add -DCMAKE_POLICY_VERSION_MINIMUM=3.5 to try configuring anyway. 737s 737s 738s autopkgtest [19:33:42]: test libtest: -----------------------] 738s libtest FAIL non-zero exit status 1 738s autopkgtest [19:33:43]: test libtest: - - - - - - - - - - results - - - - - - - - - - 738s autopkgtest [19:33:43]: test pytest: preparing testbed 739s Reading package lists... 739s Building dependency tree... 739s Reading state information... 739s Solving dependencies... 739s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 740s autopkgtest [19:33:45]: test pytest: [----------------------- 740s 740s SRCDIR="$(pwd)" 740s cd $AUTOPKGTEST_TMP 740s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 740s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 740s 740s python3 pytest.py 740s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 740s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 740s 740s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 740s Copyright (C) 2013-2021 Sebastian Wouters 740s 740s This program is free software; you can redistribute it and/or modify 740s it under the terms of the GNU General Public License as published by 740s the Free Software Foundation; either version 2 of the License, or 740s (at your option) any later version. 740s 740s This program is distributed in the hope that it will be useful, 740s but WITHOUT ANY WARRANTY; without even the implied warranty of 740s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 740s GNU General Public License for more details. 740s 740s You should have received a copy of the GNU General Public License along 740s with this program; if not, write to the Free Software Foundation, Inc., 740s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 740s 740s Stats: nIt(DAVIDSON) = 12 740s Energy at sites (7, 8) is -31.9028313929228 740s Stats: nIt(DAVIDSON) = 18 740s Energy at sites (6, 7) is -35.6651227472278 740s Stats: nIt(DAVIDSON) = 38 740s Energy at sites (5, 6) is -37.3742266127851 740s Stats: nIt(DAVIDSON) = 38 740s Energy at sites (4, 5) is -38.3239325694199 740s Stats: nIt(DAVIDSON) = 26 740s Energy at sites (3, 4) is -39.8067506676679 740s Stats: nIt(DAVIDSON) = 10 740s Energy at sites (2, 3) is -39.8067471779526 740s Stats: nIt(DAVIDSON) = 2 740s Energy at sites (1, 2) is -39.8067471742919 740s ****************************************************************** 740s *** Information on left sweep 0 of instruction 0: 740s *** Elapsed wall time = 0.158684 seconds 740s *** |--> S.join = 0.000163 seconds 740s *** |--> S.solve = 0.148388 seconds 740s *** |--> S.split = 0.000595 seconds 740s *** |--> Tensor update = 0.009438 seconds 740s *** |--> create = 0.00259 seconds 740s *** |--> destroy = 0.000138 seconds 740s *** |--> disk write = 0.002853 seconds 740s *** |--> disk read = 0.001814 seconds 740s *** |--> calc = 0.002035 seconds 740s *** Disk write bandwidth = 115.06399855963 MB/s 740s *** Disk read bandwidth = 181.599777877791 MB/s 740s *** Minimum energy = -39.8067506676679 740s *** Maximum discarded weight = 0 740s ****************************************************************** 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (0, 1) is -39.8067471742919 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (1, 2) is -39.8067471742919 740s Stats: nIt(DAVIDSON) = 3 740s Energy at sites (2, 3) is -39.806747177959 740s Stats: nIt(DAVIDSON) = 6 740s Energy at sites (3, 4) is -39.8068071002763 740s Stats: nIt(DAVIDSON) = 5 740s Energy at sites (4, 5) is -39.8067888347964 740s Stats: nIt(DAVIDSON) = 3 740s Energy at sites (5, 6) is -39.8067870193907 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (6, 7) is -39.8067870193908 740s ****************************************************************** 740s *** Information on right sweep 0 of instruction 0: 740s *** Elapsed wall time = 0.031174 seconds 740s *** |--> S.join = 0.000222 seconds 740s *** |--> S.solve = 0.022148 seconds 740s *** |--> S.split = 0.000519 seconds 740s *** |--> Tensor update = 0.008184 seconds 740s *** |--> create = 0.002527 seconds 740s *** |--> destroy = 0.000141 seconds 740s *** |--> disk write = 0.002338 seconds 740s *** |--> disk read = 0.001913 seconds 740s *** |--> calc = 0.001255 seconds 740s *** Disk write bandwidth = 120.203754043253 MB/s 740s *** Disk read bandwidth = 171.603548296197 MB/s 740s *** Minimum energy = -39.8068071002763 740s *** Maximum discarded weight = 3.72268511179196e-06 740s *** Energy difference with respect to previous leftright sweep = 39.8067870193908 740s ****************************************************************** 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (7, 8) is -39.8067870193907 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (6, 7) is -39.8067870193904 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (5, 6) is -39.8067870193876 740s Stats: nIt(DAVIDSON) = 4 740s Energy at sites (4, 5) is -39.8067888347864 740s Stats: nIt(DAVIDSON) = 6 740s Energy at sites (3, 4) is -39.8068101128332 740s Stats: nIt(DAVIDSON) = 4 740s Energy at sites (2, 3) is -39.8067854954979 740s Stats: nIt(DAVIDSON) = 2 740s Energy at sites (1, 2) is -39.8067854944192 740s ****************************************************************** 740s *** Information on left sweep 1 of instruction 0: 740s *** Elapsed wall time = 0.029957 seconds 740s *** |--> S.join = 0.000142 seconds 740s *** |--> S.solve = 0.020906 seconds 740s *** |--> S.split = 0.000508 seconds 740s *** |--> Tensor update = 0.008316 seconds 740s *** |--> create = 0.002592 seconds 740s *** |--> destroy = 0.000147 seconds 740s *** |--> disk write = 0.002385 seconds 740s *** |--> disk read = 0.001845 seconds 740s *** |--> calc = 0.00134 seconds 740s *** Disk write bandwidth = 116.6673576307 MB/s 740s *** Disk read bandwidth = 152.323239540989 MB/s 740s *** Minimum energy = -39.8068101128332 740s *** Maximum discarded weight = 3.7122810955153e-06 740s ****************************************************************** 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (0, 1) is -39.8067854943791 740s Stats: nIt(DAVIDSON) = 2 740s Energy at sites (1, 2) is -39.8067854944193 740s Stats: nIt(DAVIDSON) = 3 740s Energy at sites (2, 3) is -39.8067854955003 740s Stats: nIt(DAVIDSON) = 6 740s Energy at sites (3, 4) is -39.806810092996 740s Stats: nIt(DAVIDSON) = 5 740s Energy at sites (4, 5) is -39.8067888434612 740s Stats: nIt(DAVIDSON) = 3 740s Energy at sites (5, 6) is -39.806787028334 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (6, 7) is -39.8067870283247 740s ****************************************************************** 740s *** Information on right sweep 1 of instruction 0: 740s *** Elapsed wall time = 0.030167 seconds 740s *** |--> S.join = 0.000157 seconds 740s *** |--> S.solve = 0.021368 seconds 740s *** |--> S.split = 0.000522 seconds 740s *** |--> Tensor update = 0.008011 seconds 740s *** |--> create = 0.002554 seconds 740s *** |--> destroy = 0.000152 seconds 740s *** |--> disk write = 0.002325 seconds 740s *** |--> disk read = 0.001836 seconds 740s *** |--> calc = 0.001134 seconds 740s *** Disk write bandwidth = 120.042370211694 MB/s 740s *** Disk read bandwidth = 151.553185157527 MB/s 740s *** Minimum energy = -39.806810092996 740s *** Maximum discarded weight = 3.71434480619776e-06 740s *** Energy difference with respect to previous leftright sweep = 8.93397356094283e-09 740s ****************************************************************** 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (7, 8) is -39.8067870283239 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (6, 7) is -39.8067870283235 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (5, 6) is -39.8067870283216 740s Stats: nIt(DAVIDSON) = 4 740s Energy at sites (4, 5) is -39.8067888434409 740s Stats: nIt(DAVIDSON) = 6 740s Energy at sites (3, 4) is -39.8068100935019 740s Stats: nIt(DAVIDSON) = 4 740s Energy at sites (2, 3) is -39.806785494888 740s Stats: nIt(DAVIDSON) = 2 740s Energy at sites (1, 2) is -39.8067854937284 740s ****************************************************************** 740s *** Information on left sweep 2 of instruction 0: 740s *** Elapsed wall time = 0.029736 seconds 740s *** |--> S.join = 0.000165 seconds 740s *** |--> S.solve = 0.020868 seconds 740s *** |--> S.split = 0.000464 seconds 740s *** |--> Tensor update = 0.008139 seconds 740s *** |--> create = 0.002534 seconds 740s *** |--> destroy = 0.000145 seconds 740s *** |--> disk write = 0.002323 seconds 740s *** |--> disk read = 0.001799 seconds 740s *** |--> calc = 0.001334 seconds 740s *** Disk write bandwidth = 119.653078589109 MB/s 740s *** Disk read bandwidth = 155.140917588765 MB/s 740s *** Minimum energy = -39.8068100935019 740s *** Maximum discarded weight = 3.71272153106117e-06 740s ****************************************************************** 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (0, 1) is -39.8067854936861 740s Stats: nIt(DAVIDSON) = 2 740s Energy at sites (1, 2) is -39.8067854937284 740s Stats: nIt(DAVIDSON) = 3 740s Energy at sites (2, 3) is -39.8067854948908 740s Stats: nIt(DAVIDSON) = 6 740s Energy at sites (3, 4) is -39.806810095782 740s Stats: nIt(DAVIDSON) = 5 740s Energy at sites (4, 5) is -39.8067888435665 740s Stats: nIt(DAVIDSON) = 3 740s Energy at sites (5, 6) is -39.8067870285137 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (6, 7) is -39.806787028501 740s ****************************************************************** 740s *** Information on right sweep 2 of instruction 0: 740s *** Elapsed wall time = 0.031365 seconds 740s *** |--> S.join = 0.000167 seconds 740s *** |--> S.solve = 0.022494 seconds 740s *** |--> S.split = 0.000493 seconds 740s *** |--> Tensor update = 0.008132 seconds 740s *** |--> create = 0.002678 seconds 740s *** |--> destroy = 0.000144 seconds 740s *** |--> disk write = 0.002339 seconds 740s *** |--> disk read = 0.001764 seconds 740s *** |--> calc = 0.001202 seconds 740s *** Disk write bandwidth = 119.451071880678 MB/s 740s *** Disk read bandwidth = 157.570352359694 MB/s 740s *** Minimum energy = -39.806810095782 740s *** Maximum discarded weight = 3.71384549202784e-06 740s *** Energy difference with respect to previous leftright sweep = 1.76278547314723e-10 740s ****************************************************************** 740s *** Information on completed instruction 0: 740s *** The reduced virtual dimension DSU(2) = 30 740s *** The total number of reduced MPS variables = 1171 740s *** Minimum energy encountered during all instructions = -39.8068101128332 740s *** Minimum energy encountered during the last sweep = -39.806810095782 740s *** Maximum discarded weight during the last sweep = 3.71384549202784e-06 740s ****************************************************************** 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (7, 8) is -39.8067870284986 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (6, 7) is -39.8067870284987 740s Stats: nIt(DAVIDSON) = 1 740s Energy at sites (5, 6) is -39.8067870284986 741s Stats: nIt(DAVIDSON) = 4 741s Energy at sites (4, 5) is -39.8067888435462 741s Stats: nIt(DAVIDSON) = 6 741s Energy at sites (3, 4) is -39.8068129835766 741s Stats: nIt(DAVIDSON) = 4 741s Energy at sites (2, 3) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (1, 2) is -39.8068131148421 741s ****************************************************************** 741s *** Information on left sweep 0 of instruction 1: 741s *** Elapsed wall time = 0.041035 seconds 741s *** |--> S.join = 0.000156 seconds 741s *** |--> S.solve = 0.029721 seconds 741s *** |--> S.split = 0.000564 seconds 741s *** |--> Tensor update = 0.010506 seconds 741s *** |--> create = 0.002691 seconds 741s *** |--> destroy = 0.000214 seconds 741s *** |--> disk write = 0.002749 seconds 741s *** |--> disk read = 0.001874 seconds 741s *** |--> calc = 0.002971 seconds 741s *** Disk write bandwidth = 315.885797072515 MB/s 741s *** Disk read bandwidth = 149.090745533034 MB/s 741s *** Minimum energy = -39.8068131148421 741s *** Maximum discarded weight = 0 741s ****************************************************************** 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (0, 1) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (1, 2) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (2, 3) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (3, 4) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (4, 5) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (5, 6) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (6, 7) is -39.8068131148421 741s ****************************************************************** 741s *** Information on right sweep 0 of instruction 1: 741s *** Elapsed wall time = 0.019053 seconds 741s *** |--> S.join = 0.000208 seconds 741s *** |--> S.solve = 0.00867 seconds 741s *** |--> S.split = 0.000541 seconds 741s *** |--> Tensor update = 0.009533 seconds 741s *** |--> create = 0.00261 seconds 741s *** |--> destroy = 0.000166 seconds 741s *** |--> disk write = 0.002568 seconds 741s *** |--> disk read = 0.001957 seconds 741s *** |--> calc = 0.002225 seconds 741s *** Disk write bandwidth = 338.595975596585 MB/s 741s *** Disk read bandwidth = 443.725118115659 MB/s 741s *** Minimum energy = -39.8068131148421 741s *** Maximum discarded weight = 0 741s *** Energy difference with respect to previous leftright sweep = 2.60863411014611e-05 741s ****************************************************************** 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (7, 8) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (6, 7) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (5, 6) is -39.8068131148422 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (4, 5) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (3, 4) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (2, 3) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (1, 2) is -39.8068131148421 741s ****************************************************************** 741s *** Information on left sweep 1 of instruction 1: 741s *** Elapsed wall time = 0.019032 seconds 741s *** |--> S.join = 0.000164 seconds 741s *** |--> S.solve = 0.008396 seconds 741s *** |--> S.split = 0.000553 seconds 741s *** |--> Tensor update = 0.009836 seconds 741s *** |--> create = 0.002682 seconds 741s *** |--> destroy = 0.000166 seconds 741s *** |--> disk write = 0.002462 seconds 741s *** |--> disk read = 0.001812 seconds 741s *** |--> calc = 0.00271 seconds 741s *** Disk write bandwidth = 352.709202336452 MB/s 741s *** Disk read bandwidth = 479.864495216353 MB/s 741s *** Minimum energy = -39.8068131148422 741s *** Maximum discarded weight = 0 741s ****************************************************************** 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (0, 1) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (1, 2) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (2, 3) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (3, 4) is -39.8068131148421 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (4, 5) is -39.8068131148422 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (5, 6) is -39.8068131148422 741s Stats: nIt(DAVIDSON) = 1 741s Energy at sites (6, 7) is -39.8068131148421 741s ****************************************************************** 741s *** Information on right sweep 1 of instruction 1: 741s *** Elapsed wall time = 0.020641 seconds 741s *** |--> S.join = 0.000178 seconds 741s *** |--> S.solve = 0.009566 seconds 741s *** |--> S.split = 0.000589 seconds 741s *** |--> Tensor update = 0.010222 seconds 741s *** |--> create = 0.002542 seconds 741s *** |--> destroy = 0.000179 seconds 741s *** |--> disk write = 0.002426 seconds 741s *** |--> disk read = 0.001921 seconds 741s *** |--> calc = 0.003146 seconds 741s *** Disk write bandwidth = 358.414866171489 MB/s 741s *** Disk read bandwidth = 452.040633082948 MB/s 741s *** Minimum energy = -39.8068131148422 741s *** Maximum discarded weight = 0 741s *** Energy difference with respect to previous leftright sweep = 0 741s ****************************************************************** 741s *** Information on completed instruction 1: 741s *** The reduced virtual dimension DSU(2) = 1000 741s *** The total number of reduced MPS variables = 3039 741s *** Minimum energy encountered during all instructions = -39.8068131148422 741s *** Minimum energy encountered during the last sweep = -39.8068131148422 741s *** Maximum discarded weight during the last sweep = 0 741s ****************************************************************** 741s ******************************************** 741s *** 2-RDM and Correlations calculation *** 741s ******************************************** 741s N(N-1) = 90 741s Double trace of DMRG 2-RDM = 90 741s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148421 741s NOON of irrep A1 = [ 1.99996665503413 , 1.98461561938559 , 1.97509346830619 , 0.0231250681437863 , 0.0207621003597521 ]. 741s NOON of irrep B1 = [ 1.97509347151375 , 0.0231250728759616 ]. 741s NOON of irrep B2 = [ 1.97509347143718 , 0.0231250729436491 ]. 741s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356264775293758 , 0.0847582812322157 , 0.120934374465881 , 0.113929828939068 , 0.107031838560868 , 0.108124275356345 , 0.10368994459597 , 0.108124275680052 , 0.10368994489918 ]. 741s Idistance(0) = 0.834026534358965 741s Idistance(1) = 2.05210406071827 741s Idistance(2) = 7.44397997087465 741s *************************************************** 741s *** Timing information 2-RDM and Correlations *** 741s *************************************************** 741s *** Elapsed wall time = 0.028636 seconds 741s *** |--> MPS gauge change = 0.000325 seconds 741s *** |--> Diagram calc = 0.005036 seconds 741s *** |--> Tensor update = 0.023064 seconds 741s *** |--> create = 0.006083 seconds 741s *** |--> destroy = 0.000434 seconds 741s *** |--> disk write = 0.005827 seconds 741s *** |--> disk read = 0.004391 seconds 741s *** |--> calc = 0.006293 seconds 741s *** Disk write bandwidth = 301.860588706131 MB/s 741s *** Disk read bandwidth = 400.578831790167 MB/s 741s *************************************************** 741s FCI::Startup : Number of variables in the FCI vector = 4076 741s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 741s FCI::matvec : Wall time = 0.001169 seconds 741s FCI::matvec : Wall time = 0.001148 seconds 741s FCI::matvec : Wall time = 0.001165 seconds 741s FCI::matvec : Wall time = 0.001167 seconds 741s FCI::matvec : Wall time = 0.001164 seconds 741s FCI::matvec : Wall time = 0.001158 seconds 741s FCI::matvec : Wall time = 0.001083 seconds 741s FCI::matvec : Wall time = 0.001062 seconds 741s FCI::matvec : Wall time = 0.001108 seconds 741s FCI::matvec : Wall time = 0.001092 seconds 741s FCI::matvec : Wall time = 0.001046 seconds 741s FCI::matvec : Wall time = 0.001076 seconds 741s FCI::matvec : Wall time = 0.001037 seconds 741s FCI::matvec : Wall time = 0.001036 seconds 741s FCI::matvec : Wall time = 0.001059 seconds 741s FCI::matvec : Wall time = 0.001086 seconds 741s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 741s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.22587720229217e-19 and intended S(S+1) = 0 741s FCI::Fill2RDM : Wall time = 0.006644 seconds 741s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 741s Info on DMRG::operators rm call to system: 0 741s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.2015608852393624e-06 741s ================> Did test 3 succeed : yes 741s 741s autopkgtest [19:33:46]: test pytest: -----------------------] 741s autopkgtest [19:33:46]: test pytest: - - - - - - - - - - results - - - - - - - - - - 741s pytest PASS 742s autopkgtest [19:33:47]: test bintest: preparing testbed 742s Reading package lists... 742s Building dependency tree... 742s Reading state information... 742s Solving dependencies... 742s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 743s autopkgtest [19:33:48]: test bintest: [----------------------- 743s 743s SRCDIR="$(pwd)" 743s cd $AUTOPKGTEST_TMP 743s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 743s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 743s 743s chemps2 --file=bintest.input 743s 743s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 743s 743s FCIDUMP = N2.CCPVDZ.FCIDUMP 743s GROUP = d2h 743s MULTIPLICITY = 1 743s NELECTRONS = 14 743s IRREP = Ag 743s EXCITATION = 0 743s SWEEP_STATES = [ 500 ; 1000 ] 743s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 743s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 743s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 743s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 743s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 743s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 743s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 743s SCF_STATE_AVG = FALSE 743s SCF_DIIS_THR = 0.01 743s SCF_GRAD_THR = 1e-07 743s SCF_MAX_ITER = 50 743s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 743s SCF_MOLDEN = 743s CASPT2_CALC = TRUE 743s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 743s CASPT2_IPEA = 0 743s CASPT2_IMAG = 0 743s CASPT2_CHECKPT = TRUE 743s CASPT2_CUMUL = FALSE 743s PRINT_CORR = FALSE 743s TMP_FOLDER = /tmp 743s 743s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 743s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 743s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 743s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 743s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 743s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 743s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 743s EdmistonRuedenberg::Optimize : Cost function at start = 6.32113647572471 743s Cost function at stop = 6.99966515471458 743s Gradient norm = 5.11159255520553e-09 after 8 iterations. 743s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.289228944994524 743s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958669385 743s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 743s 743s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 743s Copyright (C) 2013-2021 Sebastian Wouters 743s 743s This program is free software; you can redistribute it and/or modify 743s it under the terms of the GNU General Public License as published by 743s the Free Software Foundation; either version 2 of the License, or 743s (at your option) any later version. 743s 743s This program is distributed in the hope that it will be useful, 743s but WITHOUT ANY WARRANTY; without even the implied warranty of 743s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 743s GNU General Public License for more details. 743s 743s You should have received a copy of the GNU General Public License along 743s with this program; if not, write to the Free Software Foundation, Inc., 743s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 743s 743s Stats: nIt(DAVIDSON) = 7 743s Energy at sites (10, 11) is -103.079502620262 743s Stats: nIt(DAVIDSON) = 21 743s Energy at sites (9, 10) is -103.428122936154 743s Stats: nIt(DAVIDSON) = 21 743s Energy at sites (8, 9) is -103.945826132821 743s Stats: nIt(DAVIDSON) = 19 743s Energy at sites (7, 8) is -105.454225645409 744s Stats: nIt(DAVIDSON) = 28 744s Energy at sites (6, 7) is -108.047393120253 745s Stats: nIt(DAVIDSON) = 31 745s Energy at sites (5, 6) is -109.099685275303 746s Stats: nIt(DAVIDSON) = 7 746s Energy at sites (4, 5) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (3, 4) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (2, 3) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (1, 2) is -109.099687575558 746s ****************************************************************** 746s *** Information on left sweep 0 of instruction 0: 746s *** Elapsed wall time = 2.257679 seconds 746s *** |--> S.join = 0.001102 seconds 746s *** |--> S.solve = 2.170371 seconds 746s *** |--> S.split = 0.004245 seconds 746s *** |--> Tensor update = 0.0815540000000001 seconds 746s *** |--> create = 0.014883 seconds 746s *** |--> destroy = 0.000772 seconds 746s *** |--> disk write = 0.0112930000000001 seconds 746s *** |--> disk read = 0.005879 seconds 746s *** |--> calc = 0.048711 seconds 746s *** Disk write bandwidth = 1678.47760625358 MB/s 746s *** Disk read bandwidth = 3224.70200226043 MB/s 746s *** Minimum energy = -109.099687575558 746s *** Maximum discarded weight = 0 746s ****************************************************************** 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (0, 1) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (1, 2) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (2, 3) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (3, 4) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (4, 5) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (5, 6) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (6, 7) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (7, 8) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (8, 9) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (9, 10) is -109.099687575558 746s ****************************************************************** 746s *** Information on right sweep 0 of instruction 0: 746s *** Elapsed wall time = 0.231903 seconds 746s *** |--> S.join = 0.001359 seconds 746s *** |--> S.solve = 0.13418 seconds 746s *** |--> S.split = 0.00412 seconds 746s *** |--> Tensor update = 0.09182 seconds 746s *** |--> create = 0.016752 seconds 746s *** |--> destroy = 0.000969 seconds 746s *** |--> disk write = 0.010774 seconds 746s *** |--> disk read = 0.006303 seconds 746s *** |--> calc = 0.056998 seconds 746s *** Disk write bandwidth = 1759.60860138194 MB/s 746s *** Disk read bandwidth = 3007.30566514705 MB/s 746s *** Minimum energy = -109.099687575558 746s *** Maximum discarded weight = 0 746s *** Energy difference with respect to previous leftright sweep = 109.099687575558 746s ****************************************************************** 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (10, 11) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (9, 10) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (8, 9) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (7, 8) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (6, 7) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (5, 6) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (4, 5) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (3, 4) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (2, 3) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (1, 2) is -109.099687575558 746s ****************************************************************** 746s *** Information on left sweep 1 of instruction 0: 746s *** Elapsed wall time = 0.207958 seconds 746s *** |--> S.join = 0.001168 seconds 746s *** |--> S.solve = 0.122838 seconds 746s *** |--> S.split = 0.003872 seconds 746s *** |--> Tensor update = 0.079681 seconds 746s *** |--> create = 0.015004 seconds 746s *** |--> destroy = 0.000848 seconds 746s *** |--> disk write = 0.010915 seconds 746s *** |--> disk read = 0.006001 seconds 746s *** |--> calc = 0.046897 seconds 746s *** Disk write bandwidth = 1736.60536943856 MB/s 746s *** Disk read bandwidth = 3159.14398788353 MB/s 746s *** Minimum energy = -109.099687575558 746s *** Maximum discarded weight = 0 746s ****************************************************************** 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (0, 1) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (1, 2) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (2, 3) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (3, 4) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (4, 5) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (5, 6) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (6, 7) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (7, 8) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (8, 9) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 1 746s Energy at sites (9, 10) is -109.099687575558 746s ****************************************************************** 746s *** Information on right sweep 1 of instruction 0: 746s *** Elapsed wall time = 0.217204 seconds 746s *** |--> S.join = 0.001197 seconds 746s *** |--> S.solve = 0.123043 seconds 746s *** |--> S.split = 0.003805 seconds 746s *** |--> Tensor update = 0.088841 seconds 746s *** |--> create = 0.016015 seconds 746s *** |--> destroy = 0.000901 seconds 746s *** |--> disk write = 0.010716 seconds 746s *** |--> disk read = 0.006249 seconds 746s *** |--> calc = 0.054945 seconds 746s *** Disk write bandwidth = 1769.13242546557 MB/s 746s *** Disk read bandwidth = 3033.29294405855 MB/s 746s *** Minimum energy = -109.099687575558 746s *** Maximum discarded weight = 0 746s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 746s ****************************************************************** 746s *** Information on completed instruction 0: 746s *** The reduced virtual dimension DSU(2) = 500 746s *** The total number of reduced MPS variables = 42088 746s *** Minimum energy encountered during all instructions = -109.099687575558 746s *** Minimum energy encountered during the last sweep = -109.099687575558 746s *** Maximum discarded weight during the last sweep = 0 746s ****************************************************************** 746s Stats: nIt(DAVIDSON) = 6 746s Energy at sites (10, 11) is -109.099687575558 746s Stats: nIt(DAVIDSON) = 8 746s Energy at sites (9, 10) is -109.09968757556 746s Stats: nIt(DAVIDSON) = 10 746s Energy at sites (8, 9) is -109.099687575562 746s Stats: nIt(DAVIDSON) = 12 746s Energy at sites (7, 8) is -109.099687575564 747s Stats: nIt(DAVIDSON) = 15 747s Energy at sites (6, 7) is -109.099687575567 747s Stats: nIt(DAVIDSON) = 15 747s Energy at sites (5, 6) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 9 748s Energy at sites (4, 5) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (3, 4) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (2, 3) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (1, 2) is -109.099687575573 748s ****************************************************************** 748s *** Information on left sweep 0 of instruction 1: 748s *** Elapsed wall time = 1.320416 seconds 748s *** |--> S.join = 0.001113 seconds 748s *** |--> S.solve = 1.23633 seconds 748s *** |--> S.split = 0.003771 seconds 748s *** |--> Tensor update = 0.078824 seconds 748s *** |--> create = 0.014757 seconds 748s *** |--> destroy = 0.000833 seconds 748s *** |--> disk write = 0.010774 seconds 748s *** |--> disk read = 0.005733 seconds 748s *** |--> calc = 0.04671 seconds 748s *** Disk write bandwidth = 1759.33243061276 MB/s 748s *** Disk read bandwidth = 3306.82418825904 MB/s 748s *** Minimum energy = -109.099687575573 748s *** Maximum discarded weight = 0 748s ****************************************************************** 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (0, 1) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (1, 2) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (2, 3) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (3, 4) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (4, 5) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (5, 6) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (6, 7) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (7, 8) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (8, 9) is -109.099687575573 748s Stats: nIt(DAVIDSON) = 1 748s Energy at sites (9, 10) is -109.099687575573 748s ****************************************************************** 748s *** Information on right sweep 0 of instruction 1: 748s *** Elapsed wall time = 0.223815 seconds 748s *** |--> S.join = 0.001159 seconds 748s *** |--> S.solve = 0.128303 seconds 748s *** |--> S.split = 0.003928 seconds 748s *** |--> Tensor update = 0.089993 seconds 748s *** |--> create = 0.014896 seconds 748s *** |--> destroy = 0.001161 seconds 748s *** |--> disk write = 0.011166 seconds 748s *** |--> disk read = 0.005709 seconds 748s *** |--> calc = 0.057038 seconds 748s *** Disk write bandwidth = 1697.83477263918 MB/s 748s *** Disk read bandwidth = 3320.20452048027 MB/s 748s *** Minimum energy = -109.099687575573 748s *** Maximum discarded weight = 0 748s *** Energy difference with respect to previous leftright sweep = 1.48219214679557e-11 748s ****************************************************************** 748s *** Information on completed instruction 1: 748s *** The reduced virtual dimension DSU(2) = 1000 748s *** The total number of reduced MPS variables = 42088 748s *** Minimum energy encountered during all instructions = -109.099687575573 748s *** Minimum energy encountered during the last sweep = -109.099687575573 748s *** Maximum discarded weight during the last sweep = 0 748s ****************************************************************** 748s ******************************************** 748s *** 2-RDM and Correlations calculation *** 748s ******************************************** 748s N(N-1) = 90 748s Double trace of DMRG 2-RDM = 90.0000000000002 748s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 748s NOON of irrep Ag = [ 1.99138016939308 , 1.97745435178441 , 0.00881882832711704 , 0.0038804226932919 ]. 748s NOON of irrep B2g = [ 0.0590230249092573 ]. 748s NOON of irrep B3g = [ 0.0590230249092581 ]. 748s NOON of irrep B1u = [ 1.97882815432484 , 0.0197796460312666 , 0.00616290734204314 , 0.000472709373709333 ]. 748s NOON of irrep B2u = [ 1.94758838045587 ]. 748s NOON of irrep B3u = [ 1.94758838045587 ]. 748s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039927727565 , 1.34276474973417 , 0.843681998617819 , 1.1106568014891 , 0.219549550735714 , 0.219549550735716 , 0.651846653709875 , 1.11454423407813 , 1.38528984303568 , 0.840595716060074 , 0.205893588668311 , 0.205893588668311 ]. 748s Idistance(0) = 8.15621981475442 748s Idistance(1) = 11.050932105435 748s Idistance(2) = 19.671034555137 748s *************************************************** 748s *** Timing information 2-RDM and Correlations *** 748s *************************************************** 748s *** Elapsed wall time = 0.276499 seconds 748s *** |--> MPS gauge change = 0.001883 seconds 748s *** |--> Diagram calc = 0.062415 seconds 748s *** |--> Tensor update = 0.211279 seconds 748s *** |--> create = 0.03449 seconds 748s *** |--> destroy = 0.003628 seconds 748s *** |--> disk write = 0.02703 seconds 748s *** |--> disk read = 0.019193 seconds 748s *** |--> calc = 0.12685 seconds 748s *** Disk write bandwidth = 1403.51335339929 MB/s 748s *** Disk read bandwidth = 1976.60427980945 MB/s 748s *************************************************** 748s Info on DMRG::operators rm call to system: 0 748s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383013 748s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 26 Davidson iterations. 748s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996935555 748s EdmistonRuedenberg::Optimize : Cost function at start = 6.90298153239421 748s Cost function at stop = 7.43226221253365 748s Gradient norm = 7.38431697389337e-13 after 6 iterations. 748s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.25331078745565 748s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659834157 748s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 748s 748s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 748s Copyright (C) 2013-2021 Sebastian Wouters 748s 748s This program is free software; you can redistribute it and/or modify 748s it under the terms of the GNU General Public License as published by 748s the Free Software Foundation; either version 2 of the License, or 748s (at your option) any later version. 748s 748s This program is distributed in the hope that it will be useful, 748s but WITHOUT ANY WARRANTY; without even the implied warranty of 748s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 748s GNU General Public License for more details. 748s 748s You should have received a copy of the GNU General Public License along 748s with this program; if not, write to the Free Software Foundation, Inc., 748s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 748s 748s Stats: nIt(DAVIDSON) = 8 748s Energy at sites (10, 11) is -102.78977367456 748s Stats: nIt(DAVIDSON) = 12 748s Energy at sites (9, 10) is -103.377701566068 748s Stats: nIt(DAVIDSON) = 15 748s Energy at sites (8, 9) is -103.923522748685 748s Stats: nIt(DAVIDSON) = 18 748s Energy at sites (7, 8) is -105.714375842092 749s Stats: nIt(DAVIDSON) = 26 749s Energy at sites (6, 7) is -107.890408097879 750s Stats: nIt(DAVIDSON) = 31 750s Energy at sites (5, 6) is -109.143307164773 750s Stats: nIt(DAVIDSON) = 8 750s Energy at sites (4, 5) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (3, 4) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (2, 3) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (1, 2) is -109.143312452716 751s ****************************************************************** 751s *** Information on left sweep 0 of instruction 0: 751s *** Elapsed wall time = 2.294417 seconds 751s *** |--> S.join = 0.001363 seconds 751s *** |--> S.solve = 2.202932 seconds 751s *** |--> S.split = 0.004467 seconds 751s *** |--> Tensor update = 0.085227 seconds 751s *** |--> create = 0.016025 seconds 751s *** |--> destroy = 0.001375 seconds 751s *** |--> disk write = 0.011833 seconds 751s *** |--> disk read = 0.00644 seconds 751s *** |--> calc = 0.049537 seconds 751s *** Disk write bandwidth = 1601.88013246192 MB/s 751s *** Disk read bandwidth = 2943.79240237408 MB/s 751s *** Minimum energy = -109.143312452716 751s *** Maximum discarded weight = 0 751s ****************************************************************** 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (0, 1) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (1, 2) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (2, 3) is -109.143312452715 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (3, 4) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (4, 5) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (5, 6) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (6, 7) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (7, 8) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (8, 9) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (9, 10) is -109.143312452716 751s ****************************************************************** 751s *** Information on right sweep 0 of instruction 0: 751s *** Elapsed wall time = 0.230854 seconds 751s *** |--> S.join = 0.001328 seconds 751s *** |--> S.solve = 0.131567 seconds 751s *** |--> S.split = 0.004472 seconds 751s *** |--> Tensor update = 0.092962 seconds 751s *** |--> create = 0.016335 seconds 751s *** |--> destroy = 0.001337 seconds 751s *** |--> disk write = 0.011505 seconds 751s *** |--> disk read = 0.007177 seconds 751s *** |--> calc = 0.056589 seconds 751s *** Disk write bandwidth = 1647.80730736976 MB/s 751s *** Disk read bandwidth = 2641.08229168481 MB/s 751s *** Minimum energy = -109.143312452716 751s *** Maximum discarded weight = 0 751s *** Energy difference with respect to previous leftright sweep = 109.143312452716 751s ****************************************************************** 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (10, 11) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (9, 10) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (8, 9) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (7, 8) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (6, 7) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (5, 6) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (4, 5) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (3, 4) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (2, 3) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (1, 2) is -109.143312452716 751s ****************************************************************** 751s *** Information on left sweep 1 of instruction 0: 751s *** Elapsed wall time = 0.218248 seconds 751s *** |--> S.join = 0.001319 seconds 751s *** |--> S.solve = 0.129272 seconds 751s *** |--> S.split = 0.004151 seconds 751s *** |--> Tensor update = 0.083146 seconds 751s *** |--> create = 0.015992 seconds 751s *** |--> destroy = 0.00137 seconds 751s *** |--> disk write = 0.011267 seconds 751s *** |--> disk read = 0.006731 seconds 751s *** |--> calc = 0.047769 seconds 751s *** Disk write bandwidth = 1682.35090151965 MB/s 751s *** Disk read bandwidth = 2816.52400405424 MB/s 751s *** Minimum energy = -109.143312452716 751s *** Maximum discarded weight = 0 751s ****************************************************************** 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (0, 1) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (1, 2) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (2, 3) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (3, 4) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (4, 5) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (5, 6) is -109.143312452715 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (6, 7) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (7, 8) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (8, 9) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 1 751s Energy at sites (9, 10) is -109.143312452716 751s ****************************************************************** 751s *** Information on right sweep 1 of instruction 0: 751s *** Elapsed wall time = 0.225508 seconds 751s *** |--> S.join = 0.00139 seconds 751s *** |--> S.solve = 0.128066 seconds 751s *** |--> S.split = 0.004282 seconds 751s *** |--> Tensor update = 0.091378 seconds 751s *** |--> create = 0.015766 seconds 751s *** |--> destroy = 0.00138 seconds 751s *** |--> disk write = 0.011628 seconds 751s *** |--> disk read = 0.006599 seconds 751s *** |--> calc = 0.055986 seconds 751s *** Disk write bandwidth = 1630.37694111533 MB/s 751s *** Disk read bandwidth = 2872.41212417364 MB/s 751s *** Minimum energy = -109.143312452716 751s *** Maximum discarded weight = 0 751s *** Energy difference with respect to previous leftright sweep = 8.5265128291212e-14 751s ****************************************************************** 751s *** Information on completed instruction 0: 751s *** The reduced virtual dimension DSU(2) = 500 751s *** The total number of reduced MPS variables = 42088 751s *** Minimum energy encountered during all instructions = -109.143312452716 751s *** Minimum energy encountered during the last sweep = -109.143312452716 751s *** Maximum discarded weight during the last sweep = 0 751s ****************************************************************** 751s Stats: nIt(DAVIDSON) = 6 751s Energy at sites (10, 11) is -109.143312452716 751s Stats: nIt(DAVIDSON) = 8 751s Energy at sites (9, 10) is -109.143312452719 751s Stats: nIt(DAVIDSON) = 9 751s Energy at sites (8, 9) is -109.143312452721 751s Stats: nIt(DAVIDSON) = 11 751s Energy at sites (7, 8) is -109.143312452723 751s Stats: nIt(DAVIDSON) = 14 751s Energy at sites (6, 7) is -109.143312452725 752s Stats: nIt(DAVIDSON) = 14 752s Energy at sites (5, 6) is -109.143312452727 752s Stats: nIt(DAVIDSON) = 9 752s Energy at sites (4, 5) is -109.143312452727 752s Stats: nIt(DAVIDSON) = 1 752s Energy at sites (3, 4) is -109.143312452728 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (2, 3) is -109.143312452727 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (1, 2) is -109.143312452728 753s ****************************************************************** 753s *** Information on left sweep 0 of instruction 1: 753s *** Elapsed wall time = 1.311245 seconds 753s *** |--> S.join = 0.001327 seconds 753s *** |--> S.solve = 1.222411 seconds 753s *** |--> S.split = 0.004267 seconds 753s *** |--> Tensor update = 0.082877 seconds 753s *** |--> create = 0.015315 seconds 753s *** |--> destroy = 0.001413 seconds 753s *** |--> disk write = 0.011553 seconds 753s *** |--> disk read = 0.006734 seconds 753s *** |--> calc = 0.047834 seconds 753s *** Disk write bandwidth = 1640.70350622539 MB/s 753s *** Disk read bandwidth = 2815.26924135567 MB/s 753s *** Minimum energy = -109.143312452728 753s *** Maximum discarded weight = 0 753s ****************************************************************** 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (0, 1) is -109.143312452728 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (1, 2) is -109.143312452728 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (2, 3) is -109.143312452727 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (3, 4) is -109.143312452728 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (4, 5) is -109.143312452727 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (5, 6) is -109.143312452728 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (6, 7) is -109.143312452728 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (7, 8) is -109.143312452728 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (8, 9) is -109.143312452728 753s Stats: nIt(DAVIDSON) = 1 753s Energy at sites (9, 10) is -109.143312452728 753s ****************************************************************** 753s *** Information on right sweep 0 of instruction 1: 753s *** Elapsed wall time = 0.222966 seconds 753s *** |--> S.join = 0.001328 seconds 753s *** |--> S.solve = 0.127272 seconds 753s *** |--> S.split = 0.004077 seconds 753s *** |--> Tensor update = 0.089958 seconds 753s *** |--> create = 0.015443 seconds 753s *** |--> destroy = 0.001365 seconds 753s *** |--> disk write = 0.01114 seconds 753s *** |--> disk read = 0.006664 seconds 753s *** |--> calc = 0.055328 seconds 753s *** Disk write bandwidth = 1701.79740316778 MB/s 753s *** Disk read bandwidth = 2844.39489907291 MB/s 753s *** Minimum energy = -109.143312452728 753s *** Maximum discarded weight = 0 753s *** Energy difference with respect to previous leftright sweep = 1.19086962513393e-11 753s ****************************************************************** 753s *** Information on completed instruction 1: 753s *** The reduced virtual dimension DSU(2) = 1000 753s *** The total number of reduced MPS variables = 42088 753s *** Minimum energy encountered during all instructions = -109.143312452728 753s *** Minimum energy encountered during the last sweep = -109.143312452728 753s *** Maximum discarded weight during the last sweep = 0 753s ****************************************************************** 753s ******************************************** 753s *** 2-RDM and Correlations calculation *** 753s ******************************************** 753s N(N-1) = 90 753s Double trace of DMRG 2-RDM = 90.0000000000001 753s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 753s NOON of irrep Ag = [ 1.98934081800557 , 1.9754358934037 , 0.00997224133119952 , 0.00429459168759546 ]. 753s NOON of irrep B2g = [ 0.0716418903090807 ]. 753s NOON of irrep B3g = [ 0.0716418903088738 ]. 753s NOON of irrep B1u = [ 1.97776037620475 , 0.0224295801805808 , 0.00741953549927396 , 0.000592114463027482 ]. 753s NOON of irrep B2u = [ 1.93473553430333 ]. 753s NOON of irrep B3u = [ 1.93473553430303 ]. 753s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.2160340457364 , 1.35495486999211 , 1.17745864479599 , 0.911363901456763 , 0.255601236524106 , 0.255601236523481 , 0.693543029921135 , 1.13226800428508 , 1.38170397640056 , 0.689762987045162 , 0.243176982774612 , 0.243176982775422 ]. 753s Idistance(0) = 8.76697176636454 753s Idistance(1) = 11.6059903472999 753s Idistance(2) = 19.8581211346078 753s *************************************************** 753s *** Timing information 2-RDM and Correlations *** 753s *************************************************** 753s *** Elapsed wall time = 0.258977 seconds 753s *** |--> MPS gauge change = 0.001845 seconds 753s *** |--> Diagram calc = 0.0599760000000001 seconds 753s *** |--> Tensor update = 0.19641 seconds 753s *** |--> create = 0.033531 seconds 753s *** |--> destroy = 0.00304 seconds 753s *** |--> disk write = 0.022442 seconds 753s *** |--> disk read = 0.01432 seconds 753s *** |--> calc = 0.122982 seconds 753s *** Disk write bandwidth = 1690.44496668669 MB/s 753s *** Disk read bandwidth = 2649.2294652502 MB/s 753s *************************************************** 753s Info on DMRG::operators rm call to system: 0 753s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626310387 753s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 753s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947308069 753s EdmistonRuedenberg::Optimize : Cost function at start = 7.004508972256 753s Cost function at stop = 7.72294718492581 753s Gradient norm = 1.20293685330423e-12 after 8 iterations. 753s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.507144600987837 753s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.42406255818421 753s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 753s 753s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 753s Copyright (C) 2013-2021 Sebastian Wouters 753s 753s This program is free software; you can redistribute it and/or modify 753s it under the terms of the GNU General Public License as published by 753s the Free Software Foundation; either version 2 of the License, or 753s (at your option) any later version. 753s 753s This program is distributed in the hope that it will be useful, 753s but WITHOUT ANY WARRANTY; without even the implied warranty of 753s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 753s GNU General Public License for more details. 753s 753s You should have received a copy of the GNU General Public License along 753s with this program; if not, write to the Free Software Foundation, Inc., 753s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 753s 753s Stats: nIt(DAVIDSON) = 8 753s Energy at sites (10, 11) is -102.1923110392 753s Stats: nIt(DAVIDSON) = 10 753s Energy at sites (9, 10) is -102.71757324074 753s Stats: nIt(DAVIDSON) = 18 753s Energy at sites (8, 9) is -103.646481109874 753s Stats: nIt(DAVIDSON) = 17 753s Energy at sites (7, 8) is -105.492499636236 753s Stats: nIt(DAVIDSON) = 26 753s Energy at sites (6, 7) is -107.771182272649 755s Stats: nIt(DAVIDSON) = 32 755s Energy at sites (5, 6) is -109.149375187418 755s Stats: nIt(DAVIDSON) = 8 755s Energy at sites (4, 5) is -109.149378607069 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (3, 4) is -109.149378607069 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (2, 3) is -109.149378607069 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (1, 2) is -109.149378607069 755s ****************************************************************** 755s *** Information on left sweep 0 of instruction 0: 755s *** Elapsed wall time = 2.316835 seconds 755s *** |--> S.join = 0.001326 seconds 755s *** |--> S.solve = 2.228932 seconds 755s *** |--> S.split = 0.00421 seconds 755s *** |--> Tensor update = 0.081978 seconds 755s *** |--> create = 0.015364 seconds 755s *** |--> destroy = 0.001415 seconds 755s *** |--> disk write = 0.011269 seconds 755s *** |--> disk read = 0.006289 seconds 755s *** |--> calc = 0.047625 seconds 755s *** Disk write bandwidth = 1682.05232118394 MB/s 755s *** Disk read bandwidth = 3014.47337753046 MB/s 755s *** Minimum energy = -109.149378607069 755s *** Maximum discarded weight = 0 755s ****************************************************************** 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (0, 1) is -109.149378607069 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (1, 2) is -109.149378607069 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (2, 3) is -109.149378607069 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (3, 4) is -109.149378607069 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (4, 5) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (5, 6) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (6, 7) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (7, 8) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (8, 9) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (9, 10) is -109.149378607069 756s ****************************************************************** 756s *** Information on right sweep 0 of instruction 0: 756s *** Elapsed wall time = 0.231198 seconds 756s *** |--> S.join = 0.001351 seconds 756s *** |--> S.solve = 0.130905 seconds 756s *** |--> S.split = 0.004271 seconds 756s *** |--> Tensor update = 0.094322 seconds 756s *** |--> create = 0.01538 seconds 756s *** |--> destroy = 0.001286 seconds 756s *** |--> disk write = 0.010886 seconds 756s *** |--> disk read = 0.006607 seconds 756s *** |--> calc = 0.060147 seconds 756s *** Disk write bandwidth = 1741.50496704842 MB/s 756s *** Disk read bandwidth = 2868.9341013201 MB/s 756s *** Minimum energy = -109.149378607069 756s *** Maximum discarded weight = 0 756s *** Energy difference with respect to previous leftright sweep = 109.149378607069 756s ****************************************************************** 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (10, 11) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (9, 10) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (8, 9) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (7, 8) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (6, 7) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (5, 6) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (4, 5) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (3, 4) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (2, 3) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (1, 2) is -109.149378607069 756s ****************************************************************** 756s *** Information on left sweep 1 of instruction 0: 756s *** Elapsed wall time = 0.221657 seconds 756s *** |--> S.join = 0.001321 seconds 756s *** |--> S.solve = 0.13305 seconds 756s *** |--> S.split = 0.00431 seconds 756s *** |--> Tensor update = 0.082631 seconds 756s *** |--> create = 0.015379 seconds 756s *** |--> destroy = 0.001266 seconds 756s *** |--> disk write = 0.010921 seconds 756s *** |--> disk read = 0.006322 seconds 756s *** |--> calc = 0.0487240000000001 seconds 756s *** Disk write bandwidth = 1735.65127803515 MB/s 756s *** Disk read bandwidth = 2998.73822703085 MB/s 756s *** Minimum energy = -109.149378607069 756s *** Maximum discarded weight = 0 756s ****************************************************************** 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (0, 1) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (1, 2) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (2, 3) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (3, 4) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (4, 5) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (5, 6) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (6, 7) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (7, 8) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (8, 9) is -109.149378607069 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (9, 10) is -109.149378607069 756s ****************************************************************** 756s *** Information on right sweep 1 of instruction 0: 756s *** Elapsed wall time = 0.226889 seconds 756s *** |--> S.join = 0.001353 seconds 756s *** |--> S.solve = 0.13066 seconds 756s *** |--> S.split = 0.0044 seconds 756s *** |--> Tensor update = 0.090057 seconds 756s *** |--> create = 0.015345 seconds 756s *** |--> destroy = 0.001423 seconds 756s *** |--> disk write = 0.01101 seconds 756s *** |--> disk read = 0.006672 seconds 756s *** |--> calc = 0.055593 seconds 756s *** Disk write bandwidth = 1721.89128712889 MB/s 756s *** Disk read bandwidth = 2840.98435363038 MB/s 756s *** Minimum energy = -109.149378607069 756s *** Maximum discarded weight = 0 756s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 756s ****************************************************************** 756s *** Information on completed instruction 0: 756s *** The reduced virtual dimension DSU(2) = 500 756s *** The total number of reduced MPS variables = 42088 756s *** Minimum energy encountered during all instructions = -109.149378607069 756s *** Minimum energy encountered during the last sweep = -109.149378607069 756s *** Maximum discarded weight during the last sweep = 0 756s ****************************************************************** 756s Stats: nIt(DAVIDSON) = 6 756s Energy at sites (10, 11) is -109.14937860707 756s Stats: nIt(DAVIDSON) = 8 756s Energy at sites (9, 10) is -109.149378607073 756s Stats: nIt(DAVIDSON) = 8 756s Energy at sites (8, 9) is -109.149378607074 756s Stats: nIt(DAVIDSON) = 13 756s Energy at sites (7, 8) is -109.149378607075 756s Stats: nIt(DAVIDSON) = 15 756s Energy at sites (6, 7) is -109.149378607079 757s Stats: nIt(DAVIDSON) = 14 757s Energy at sites (5, 6) is -109.149378607082 757s Stats: nIt(DAVIDSON) = 9 757s Energy at sites (4, 5) is -109.149378607082 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (3, 4) is -109.149378607082 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (2, 3) is -109.149378607082 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (1, 2) is -109.149378607082 757s ****************************************************************** 757s *** Information on left sweep 0 of instruction 1: 757s *** Elapsed wall time = 1.325664 seconds 757s *** |--> S.join = 0.001319 seconds 757s *** |--> S.solve = 1.237601 seconds 757s *** |--> S.split = 0.004241 seconds 757s *** |--> Tensor update = 0.082138 seconds 757s *** |--> create = 0.015322 seconds 757s *** |--> destroy = 0.001376 seconds 757s *** |--> disk write = 0.011239 seconds 757s *** |--> disk read = 0.006508 seconds 757s *** |--> calc = 0.047674 seconds 757s *** Disk write bandwidth = 1686.54218412865 MB/s 757s *** Disk read bandwidth = 2913.03366184528 MB/s 757s *** Minimum energy = -109.149378607082 757s *** Maximum discarded weight = 0 757s ****************************************************************** 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (0, 1) is -109.149378607082 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (1, 2) is -109.149378607082 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (2, 3) is -109.149378607082 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (3, 4) is -109.149378607082 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (4, 5) is -109.149378607082 758s Stats: nIt(DAVIDSON) = 1 758s Energy at sites (5, 6) is -109.149378607083 758s Stats: nIt(DAVIDSON) = 1 758s Energy at sites (6, 7) is -109.149378607082 758s Stats: nIt(DAVIDSON) = 1 758s Energy at sites (7, 8) is -109.149378607082 758s Stats: nIt(DAVIDSON) = 1 758s Energy at sites (8, 9) is -109.149378607082 758s Stats: nIt(DAVIDSON) = 1 758s Energy at sites (9, 10) is -109.149378607082 758s ****************************************************************** 758s *** Information on right sweep 0 of instruction 1: 758s *** Elapsed wall time = 0.22328 seconds 758s *** |--> S.join = 0.001326 seconds 758s *** |--> S.solve = 0.12706 seconds 758s *** |--> S.split = 0.004281 seconds 758s *** |--> Tensor update = 0.090238 seconds 758s *** |--> create = 0.015736 seconds 758s *** |--> destroy = 0.001354 seconds 758s *** |--> disk write = 0.010995 seconds 758s *** |--> disk read = 0.006739 seconds 758s *** |--> calc = 0.055348 seconds 758s *** Disk write bandwidth = 1724.24038847558 MB/s 758s *** Disk read bandwidth = 2812.73892379016 MB/s 758s *** Minimum energy = -109.149378607083 758s *** Maximum discarded weight = 0 758s *** Energy difference with respect to previous leftright sweep = 1.32729383039987e-11 758s ****************************************************************** 758s *** Information on completed instruction 1: 758s *** The reduced virtual dimension DSU(2) = 1000 758s *** The total number of reduced MPS variables = 42088 758s *** Minimum energy encountered during all instructions = -109.149378607083 758s *** Minimum energy encountered during the last sweep = -109.149378607083 758s *** Maximum discarded weight during the last sweep = 0 758s ****************************************************************** 758s ******************************************** 758s *** 2-RDM and Correlations calculation *** 758s ******************************************** 758s N(N-1) = 90 758s Double trace of DMRG 2-RDM = 90 758s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 758s NOON of irrep Ag = [ 1.98861892590027 , 1.97502820964048 , 0.00988280515732513 , 0.00514180126107073 ]. 758s NOON of irrep B2g = [ 0.0701062703902284 ]. 758s NOON of irrep B3g = [ 0.0701062703826163 ]. 758s NOON of irrep B1u = [ 1.97758596088636 , 0.0231015581164144 , 0.0074607342090882 , 0.0015878226813903 ]. 758s NOON of irrep B2u = [ 1.93568982069018 ]. 758s NOON of irrep B3u = [ 1.93568982068458 ]. 758s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.01810798404205 , 1.282235340892 , 1.37140388854175 , 1.21613974548914 , 0.252505064502444 , 0.252505064482902 , 0.427093499407165 , 1.38495216266801 , 0.872667193530758 , 1.18520320733218 , 0.241122234984697 , 0.241122235000632 ]. 758s Idistance(0) = 8.8057169775602 758s Idistance(1) = 12.3227386086147 758s Idistance(2) = 22.0428063027745 758s *************************************************** 758s *** Timing information 2-RDM and Correlations *** 758s *************************************************** 758s *** Elapsed wall time = 0.268303 seconds 758s *** |--> MPS gauge change = 0.001962 seconds 758s *** |--> Diagram calc = 0.060175 seconds 758s *** |--> Tensor update = 0.205361 seconds 758s *** |--> create = 0.0337 seconds 758s *** |--> destroy = 0.003545 seconds 758s *** |--> disk write = 0.027064 seconds 758s *** |--> disk read = 0.016162 seconds 758s *** |--> calc = 0.12476 seconds 758s *** Disk write bandwidth = 1401.75014566889 MB/s 758s *** Disk read bandwidth = 2347.29401945198 MB/s 758s *************************************************** 758s Info on DMRG::operators rm call to system: 0 758s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125591086953 758s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 758s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831962854 758s EdmistonRuedenberg::Optimize : Cost function at start = 7.32390680186314 758s Cost function at stop = 7.8770719110129 758s Gradient norm = 6.24132982215805e-09 after 7 iterations. 758s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.620978185073498 758s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682950043 758s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 758s 758s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 758s Copyright (C) 2013-2021 Sebastian Wouters 758s 758s This program is free software; you can redistribute it and/or modify 758s it under the terms of the GNU General Public License as published by 758s the Free Software Foundation; either version 2 of the License, or 758s (at your option) any later version. 758s 758s This program is distributed in the hope that it will be useful, 758s but WITHOUT ANY WARRANTY; without even the implied warranty of 758s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 758s GNU General Public License for more details. 758s 758s You should have received a copy of the GNU General Public License along 758s with this program; if not, write to the Free Software Foundation, Inc., 758s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 758s 758s Stats: nIt(DAVIDSON) = 7 758s Energy at sites (10, 11) is -102.157120945597 758s Stats: nIt(DAVIDSON) = 16 758s Energy at sites (9, 10) is -102.672633429285 758s Stats: nIt(DAVIDSON) = 16 758s Energy at sites (8, 9) is -103.4396823352 758s Stats: nIt(DAVIDSON) = 21 758s Energy at sites (7, 8) is -105.30233256054 758s Stats: nIt(DAVIDSON) = 25 758s Energy at sites (6, 7) is -107.722900075017 760s Stats: nIt(DAVIDSON) = 36 760s Energy at sites (5, 6) is -109.150903492675 761s Stats: nIt(DAVIDSON) = 11 761s Energy at sites (4, 5) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (3, 4) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (2, 3) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (1, 2) is -109.150914172589 761s ****************************************************************** 761s *** Information on left sweep 0 of instruction 0: 761s *** Elapsed wall time = 2.669685 seconds 761s *** |--> S.join = 0.001312 seconds 761s *** |--> S.solve = 2.581061 seconds 761s *** |--> S.split = 0.004368 seconds 761s *** |--> Tensor update = 0.082549 seconds 761s *** |--> create = 0.015617 seconds 761s *** |--> destroy = 0.001375 seconds 761s *** |--> disk write = 0.01134 seconds 761s *** |--> disk read = 0.006537 seconds 761s *** |--> calc = 0.047618 seconds 761s *** Disk write bandwidth = 1671.52095303544 MB/s 761s *** Disk read bandwidth = 2900.11061209868 MB/s 761s *** Minimum energy = -109.150914172589 761s *** Maximum discarded weight = 0 761s ****************************************************************** 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (0, 1) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (1, 2) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (2, 3) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (3, 4) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (4, 5) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (5, 6) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (6, 7) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (7, 8) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (8, 9) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (9, 10) is -109.150914172589 761s ****************************************************************** 761s *** Information on right sweep 0 of instruction 0: 761s *** Elapsed wall time = 0.228658 seconds 761s *** |--> S.join = 0.001366 seconds 761s *** |--> S.solve = 0.128743 seconds 761s *** |--> S.split = 0.004333 seconds 761s *** |--> Tensor update = 0.09386 seconds 761s *** |--> create = 0.016024 seconds 761s *** |--> destroy = 0.001568 seconds 761s *** |--> disk write = 0.012215 seconds 761s *** |--> disk read = 0.00682 seconds 761s *** |--> calc = 0.057215 seconds 761s *** Disk write bandwidth = 1552.02808606542 MB/s 761s *** Disk read bandwidth = 2779.33249375687 MB/s 761s *** Minimum energy = -109.150914172589 761s *** Maximum discarded weight = 0 761s *** Energy difference with respect to previous leftright sweep = 109.150914172589 761s ****************************************************************** 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (10, 11) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (9, 10) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (8, 9) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (7, 8) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (6, 7) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (5, 6) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (4, 5) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (3, 4) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (2, 3) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (1, 2) is -109.150914172589 761s ****************************************************************** 761s *** Information on left sweep 1 of instruction 0: 761s *** Elapsed wall time = 0.256382 seconds 761s *** |--> S.join = 0.001483 seconds 761s *** |--> S.solve = 0.15613 seconds 761s *** |--> S.split = 0.004489 seconds 761s *** |--> Tensor update = 0.093875 seconds 761s *** |--> create = 0.017671 seconds 761s *** |--> destroy = 0.001585 seconds 761s *** |--> disk write = 0.012504 seconds 761s *** |--> disk read = 0.007447 seconds 761s *** |--> calc = 0.054641 seconds 761s *** Disk write bandwidth = 1515.91871460508 MB/s 761s *** Disk read bandwidth = 2545.72620804204 MB/s 761s *** Minimum energy = -109.150914172589 761s *** Maximum discarded weight = 0 761s ****************************************************************** 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (0, 1) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (1, 2) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (2, 3) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (3, 4) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (4, 5) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (5, 6) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (6, 7) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (7, 8) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (8, 9) is -109.150914172589 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (9, 10) is -109.150914172589 761s ****************************************************************** 761s *** Information on right sweep 1 of instruction 0: 761s *** Elapsed wall time = 0.236885 seconds 761s *** |--> S.join = 0.001412 seconds 761s *** |--> S.solve = 0.136946 seconds 761s *** |--> S.split = 0.004544 seconds 761s *** |--> Tensor update = 0.093576 seconds 761s *** |--> create = 0.016759 seconds 761s *** |--> destroy = 0.001608 seconds 761s *** |--> disk write = 0.012 seconds 761s *** |--> disk read = 0.007157 seconds 761s *** |--> calc = 0.056032 seconds 761s *** Disk write bandwidth = 1579.83525594076 MB/s 761s *** Disk read bandwidth = 2648.46270887549 MB/s 761s *** Minimum energy = -109.150914172589 761s *** Maximum discarded weight = 0 761s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 761s ****************************************************************** 761s *** Information on completed instruction 0: 761s *** The reduced virtual dimension DSU(2) = 500 761s *** The total number of reduced MPS variables = 42088 761s *** Minimum energy encountered during all instructions = -109.150914172589 761s *** Minimum energy encountered during the last sweep = -109.150914172589 761s *** Maximum discarded weight during the last sweep = 0 761s ****************************************************************** 761s Stats: nIt(DAVIDSON) = 6 761s Energy at sites (10, 11) is -109.150914172592 761s Stats: nIt(DAVIDSON) = 8 761s Energy at sites (9, 10) is -109.150914172595 761s Stats: nIt(DAVIDSON) = 9 761s Energy at sites (8, 9) is -109.150914172596 761s Stats: nIt(DAVIDSON) = 10 761s Energy at sites (7, 8) is -109.150914172597 762s Stats: nIt(DAVIDSON) = 15 762s Energy at sites (6, 7) is -109.1509141726 762s Stats: nIt(DAVIDSON) = 15 762s Energy at sites (5, 6) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 9 763s Energy at sites (4, 5) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (3, 4) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (2, 3) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (1, 2) is -109.150914172603 763s ****************************************************************** 763s *** Information on left sweep 0 of instruction 1: 763s *** Elapsed wall time = 1.406639 seconds 763s *** |--> S.join = 0.001349 seconds 763s *** |--> S.solve = 1.314854 seconds 763s *** |--> S.split = 0.004474 seconds 763s *** |--> Tensor update = 0.0855480000000001 seconds 763s *** |--> create = 0.0157880000000001 seconds 763s *** |--> destroy = 0.001568 seconds 763s *** |--> disk write = 0.012416 seconds 763s *** |--> disk read = 0.006817 seconds 763s *** |--> calc = 0.048938 seconds 763s *** Disk write bandwidth = 1526.66298384519 MB/s 763s *** Disk read bandwidth = 2780.9920890845 MB/s 763s *** Minimum energy = -109.150914172603 763s *** Maximum discarded weight = 0 763s ****************************************************************** 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (0, 1) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (1, 2) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (2, 3) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (3, 4) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (4, 5) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (5, 6) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (6, 7) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (7, 8) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (8, 9) is -109.150914172603 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (9, 10) is -109.150914172603 763s ****************************************************************** 763s *** Information on right sweep 0 of instruction 1: 763s *** Elapsed wall time = 0.25251 seconds 763s *** |--> S.join = 0.001367 seconds 763s *** |--> S.solve = 0.139148 seconds 763s *** |--> S.split = 0.004807 seconds 763s *** |--> Tensor update = 0.106698 seconds 763s *** |--> create = 0.017691 seconds 763s *** |--> destroy = 0.001802 seconds 763s *** |--> disk write = 0.013788 seconds 763s *** |--> disk read = 0.007726 seconds 763s *** |--> calc = 0.065657 seconds 763s *** Disk write bandwidth = 1374.96540987011 MB/s 763s *** Disk read bandwidth = 2453.41025206082 MB/s 763s *** Minimum energy = -109.150914172603 763s *** Maximum discarded weight = 0 763s *** Energy difference with respect to previous leftright sweep = 1.39408484756132e-11 763s ****************************************************************** 763s *** Information on completed instruction 1: 763s *** The reduced virtual dimension DSU(2) = 1000 763s *** The total number of reduced MPS variables = 42088 763s *** Minimum energy encountered during all instructions = -109.150914172603 763s *** Minimum energy encountered during the last sweep = -109.150914172603 763s *** Maximum discarded weight during the last sweep = 0 763s ****************************************************************** 763s ******************************************** 763s *** 2-RDM and Correlations calculation *** 763s ******************************************** 763s N(N-1) = 90 763s Double trace of DMRG 2-RDM = 90 763s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 763s NOON of irrep Ag = [ 1.98864246342547 , 1.97519337912868 , 0.00985677964950382 , 0.00495862581958919 ]. 763s NOON of irrep B2g = [ 0.0698373260727321 ]. 763s NOON of irrep B3g = [ 0.0698373260697051 ]. 763s NOON of irrep B1u = [ 1.97763471148 , 0.023296291051863 , 0.0072845023300785 , 0.00165114695592091 ]. 763s NOON of irrep B2u = [ 1.9359037240101 ]. 763s NOON of irrep B3u = [ 1.93590372400637 ]. 763s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443545425 , 1.32233847422079 , 1.37743596464376 , 1.20957616734786 , 0.251680292833134 , 0.25168029282307 , 0.997129133862332 , 1.23868729803784 , 1.38041394514374 , 0.274752993052707 , 0.240397040758671 , 0.240397040770242 ]. 763s Idistance(0) = 8.87873562285873 763s Idistance(1) = 11.8185569909996 763s Idistance(2) = 20.4673314279512 763s *************************************************** 763s *** Timing information 2-RDM and Correlations *** 763s *************************************************** 763s *** Elapsed wall time = 0.300355 seconds 763s *** |--> MPS gauge change = 0.00216 seconds 763s *** |--> Diagram calc = 0.063761 seconds 763s *** |--> Tensor update = 0.233679 seconds 763s *** |--> create = 0.037158 seconds 763s *** |--> destroy = 0.003695 seconds 763s *** |--> disk write = 0.026191 seconds 763s *** |--> disk read = 0.016048 seconds 763s *** |--> calc = 0.150489 seconds 763s *** Disk write bandwidth = 1448.47336651456 MB/s 763s *** Disk read bandwidth = 2363.96846600092 MB/s 763s *************************************************** 763s Info on DMRG::operators rm call to system: 0 763s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925479108 763s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 763s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149160718 763s EdmistonRuedenberg::Optimize : Cost function at start = 7.46885520708244 763s Cost function at stop = 7.91403326247236 763s Gradient norm = 1.19287197359984e-10 after 6 iterations. 763s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.589054660448401 763s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480772954 763s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 763s 763s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 763s Copyright (C) 2013-2021 Sebastian Wouters 763s 763s This program is free software; you can redistribute it and/or modify 763s it under the terms of the GNU General Public License as published by 763s the Free Software Foundation; either version 2 of the License, or 763s (at your option) any later version. 763s 763s This program is distributed in the hope that it will be useful, 763s but WITHOUT ANY WARRANTY; without even the implied warranty of 763s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 763s GNU General Public License for more details. 763s 763s You should have received a copy of the GNU General Public License along 763s with this program; if not, write to the Free Software Foundation, Inc., 763s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 763s 763s Stats: nIt(DAVIDSON) = 7 763s Energy at sites (10, 11) is -101.328158738946 763s Stats: nIt(DAVIDSON) = 10 763s Energy at sites (9, 10) is -102.039517068838 763s Stats: nIt(DAVIDSON) = 19 763s Energy at sites (8, 9) is -103.56687250901 764s Stats: nIt(DAVIDSON) = 18 764s Energy at sites (7, 8) is -105.908755193252 764s Stats: nIt(DAVIDSON) = 26 764s Energy at sites (6, 7) is -107.683909199622 766s Stats: nIt(DAVIDSON) = 36 766s Energy at sites (5, 6) is -109.151026595334 766s Stats: nIt(DAVIDSON) = 10 766s Energy at sites (4, 5) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (3, 4) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (2, 3) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (1, 2) is -109.151034664737 766s ****************************************************************** 766s *** Information on left sweep 0 of instruction 0: 766s *** Elapsed wall time = 2.705026 seconds 766s *** |--> S.join = 0.001387 seconds 766s *** |--> S.solve = 2.611203 seconds 766s *** |--> S.split = 0.004416 seconds 766s *** |--> Tensor update = 0.087644 seconds 766s *** |--> create = 0.016915 seconds 766s *** |--> destroy = 0.001588 seconds 766s *** |--> disk write = 0.012314 seconds 766s *** |--> disk read = 0.00748 seconds 766s *** |--> calc = 0.049324 seconds 766s *** Disk write bandwidth = 1539.30872238281 MB/s 766s *** Disk read bandwidth = 2534.49506300656 MB/s 766s *** Minimum energy = -109.151034664737 766s *** Maximum discarded weight = 0 766s ****************************************************************** 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (0, 1) is -109.151034664736 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (1, 2) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (2, 3) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (3, 4) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (4, 5) is -109.151034664736 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (5, 6) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (6, 7) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (7, 8) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (8, 9) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (9, 10) is -109.151034664737 766s ****************************************************************** 766s *** Information on right sweep 0 of instruction 0: 766s *** Elapsed wall time = 0.2301 seconds 766s *** |--> S.join = 0.001354 seconds 766s *** |--> S.solve = 0.129337 seconds 766s *** |--> S.split = 0.00436 seconds 766s *** |--> Tensor update = 0.094649 seconds 766s *** |--> create = 0.016245 seconds 766s *** |--> destroy = 0.001578 seconds 766s *** |--> disk write = 0.011733 seconds 766s *** |--> disk read = 0.007572 seconds 766s *** |--> calc = 0.057506 seconds 766s *** Disk write bandwidth = 1615.78650569241 MB/s 766s *** Disk read bandwidth = 2503.30792491044 MB/s 766s *** Minimum energy = -109.151034664737 766s *** Maximum discarded weight = 0 766s *** Energy difference with respect to previous leftright sweep = 109.151034664737 766s ****************************************************************** 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (10, 11) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (9, 10) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (8, 9) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (7, 8) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (6, 7) is -109.151034664737 766s Stats: nIt(DAVIDSON) = 1 766s Energy at sites (5, 6) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (4, 5) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (3, 4) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (2, 3) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (1, 2) is -109.151034664737 767s ****************************************************************** 767s *** Information on left sweep 1 of instruction 0: 767s *** Elapsed wall time = 0.246503 seconds 767s *** |--> S.join = 0.001396 seconds 767s *** |--> S.solve = 0.147642 seconds 767s *** |--> S.split = 0.004584 seconds 767s *** |--> Tensor update = 0.092463 seconds 767s *** |--> create = 0.016554 seconds 767s *** |--> destroy = 0.00145 seconds 767s *** |--> disk write = 0.013708 seconds 767s *** |--> disk read = 0.007009 seconds 767s *** |--> calc = 0.05372 seconds 767s *** Disk write bandwidth = 1382.77265884315 MB/s 767s *** Disk read bandwidth = 2704.81139553275 MB/s 767s *** Minimum energy = -109.151034664737 767s *** Maximum discarded weight = 0 767s ****************************************************************** 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (0, 1) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (1, 2) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (2, 3) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (3, 4) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (4, 5) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (5, 6) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (6, 7) is -109.151034664736 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (7, 8) is -109.151034664737 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (8, 9) is -109.151034664736 767s Stats: nIt(DAVIDSON) = 1 767s Energy at sites (9, 10) is -109.151034664737 767s ****************************************************************** 767s *** Information on right sweep 1 of instruction 0: 767s *** Elapsed wall time = 0.262266 seconds 767s *** |--> S.join = 0.001389 seconds 767s *** |--> S.solve = 0.152485 seconds 767s *** |--> S.split = 0.004637 seconds 767s *** |--> Tensor update = 0.103322 seconds 767s *** |--> create = 0.017657 seconds 767s *** |--> destroy = 0.001598 seconds 767s *** |--> disk write = 0.013646 seconds 767s *** |--> disk read = 0.007919 seconds 767s *** |--> calc = 0.062482 seconds 767s *** Disk write bandwidth = 1389.27327211557 MB/s 767s *** Disk read bandwidth = 2393.61631612854 MB/s 767s *** Minimum energy = -109.151034664737 767s *** Maximum discarded weight = 0 767s *** Energy difference with respect to previous leftright sweep = 0 767s ****************************************************************** 767s *** Information on completed instruction 0: 767s *** The reduced virtual dimension DSU(2) = 500 767s *** The total number of reduced MPS variables = 42088 767s *** Minimum energy encountered during all instructions = -109.151034664737 767s *** Minimum energy encountered during the last sweep = -109.151034664737 767s *** Maximum discarded weight during the last sweep = 0 767s ****************************************************************** 767s Stats: nIt(DAVIDSON) = 6 767s Energy at sites (10, 11) is -109.151034664742 767s Stats: nIt(DAVIDSON) = 9 767s Energy at sites (9, 10) is -109.151034664751 767s Stats: nIt(DAVIDSON) = 9 767s Energy at sites (8, 9) is -109.151034664752 767s Stats: nIt(DAVIDSON) = 11 767s Energy at sites (7, 8) is -109.151034664753 767s Stats: nIt(DAVIDSON) = 15 767s Energy at sites (6, 7) is -109.151034664755 768s Stats: nIt(DAVIDSON) = 16 768s Energy at sites (5, 6) is -109.151034664763 768s Stats: nIt(DAVIDSON) = 9 768s Energy at sites (4, 5) is -109.151034664763 768s Stats: nIt(DAVIDSON) = 1 768s Energy at sites (3, 4) is -109.151034664763 768s Stats: nIt(DAVIDSON) = 1 768s Energy at sites (2, 3) is -109.151034664763 768s Stats: nIt(DAVIDSON) = 1 768s Energy at sites (1, 2) is -109.151034664763 768s ****************************************************************** 768s *** Information on left sweep 0 of instruction 1: 768s *** Elapsed wall time = 1.580557 seconds 768s *** |--> S.join = 0.001431 seconds 768s *** |--> S.solve = 1.475567 seconds 768s *** |--> S.split = 0.004754 seconds 768s *** |--> Tensor update = 0.098425 seconds 768s *** |--> create = 0.017999 seconds 768s *** |--> destroy = 0.001742 seconds 768s *** |--> disk write = 0.013817 seconds 768s *** |--> disk read = 0.007395 seconds 768s *** |--> calc = 0.057456 seconds 768s *** Disk write bandwidth = 1371.8641968171 MB/s 768s *** Disk read bandwidth = 2563.62719016755 MB/s 768s *** Minimum energy = -109.151034664763 768s *** Maximum discarded weight = 0 768s ****************************************************************** 768s Stats: nIt(DAVIDSON) = 1 768s Energy at sites (0, 1) is -109.151034664763 768s Stats: nIt(DAVIDSON) = 1 768s Energy at sites (1, 2) is -109.151034664763 768s Stats: nIt(DAVIDSON) = 1 768s Energy at sites (2, 3) is -109.151034664763 769s Stats: nIt(DAVIDSON) = 1 769s Energy at sites (3, 4) is -109.151034664763 769s Stats: nIt(DAVIDSON) = 1 769s Energy at sites (4, 5) is -109.151034664763 769s Stats: nIt(DAVIDSON) = 1 769s Energy at sites (5, 6) is -109.151034664763 769s Stats: nIt(DAVIDSON) = 1 769s Energy at sites (6, 7) is -109.151034664763 769s Stats: nIt(DAVIDSON) = 1 769s Energy at sites (7, 8) is -109.151034664763 769s Stats: nIt(DAVIDSON) = 1 769s Energy at sites (8, 9) is -109.151034664763 769s Stats: nIt(DAVIDSON) = 1 769s Energy at sites (9, 10) is -109.151034664763 769s ****************************************************************** 769s *** Information on right sweep 0 of instruction 1: 769s *** Elapsed wall time = 0.224818 seconds 769s *** |--> S.join = 0.001328 seconds 769s *** |--> S.solve = 0.128393 seconds 769s *** |--> S.split = 0.004376 seconds 769s *** |--> Tensor update = 0.090354 seconds 769s *** |--> create = 0.015823 seconds 769s *** |--> destroy = 0.001354 seconds 769s *** |--> disk write = 0.010786 seconds 769s *** |--> disk read = 0.006593 seconds 769s *** |--> calc = 0.05578 seconds 769s *** Disk write bandwidth = 1757.65094300844 MB/s 769s *** Disk read bandwidth = 2875.02618040678 MB/s 769s *** Minimum energy = -109.151034664763 769s *** Maximum discarded weight = 0 769s *** Energy difference with respect to previous leftright sweep = 2.63327137872693e-11 769s ****************************************************************** 769s *** Information on completed instruction 1: 769s *** The reduced virtual dimension DSU(2) = 1000 769s *** The total number of reduced MPS variables = 42088 769s *** Minimum energy encountered during all instructions = -109.151034664763 769s *** Minimum energy encountered during the last sweep = -109.151034664763 769s *** Maximum discarded weight during the last sweep = 0 769s ****************************************************************** 769s ******************************************** 769s *** 2-RDM and Correlations calculation *** 769s ******************************************** 769s N(N-1) = 90 769s Double trace of DMRG 2-RDM = 90 769s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 769s NOON of irrep Ag = [ 1.98869660454228 , 1.97530844266347 , 0.00985101901711731 , 0.00479449839434028 ]. 769s NOON of irrep B2g = [ 0.0697683231355141 ]. 769s NOON of irrep B3g = [ 0.0697683231323562 ]. 769s NOON of irrep B1u = [ 1.97772256216834 , 0.0233101297819994 , 0.00722894183484766 , 0.00160659948503651 ]. 769s NOON of irrep B2u = [ 1.93597227792433 ]. 769s NOON of irrep B3u = [ 1.93597227792036 ]. 769s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695776342 , 1.3348814175231 , 1.37923980298244 , 1.20569415822497 , 0.25142644077864 , 0.251426440768893 , 1.03706351485017 , 1.36923058147852 , 1.26780149268957 , 0.232057489439361 , 0.240142752194575 , 0.240142752206082 ]. 769s Idistance(0) = 8.9389509441096 769s Idistance(1) = 11.6815131455493 769s Idistance(2) = 19.8834148458527 769s *************************************************** 769s *** Timing information 2-RDM and Correlations *** 769s *************************************************** 769s *** Elapsed wall time = 0.261219 seconds 769s *** |--> MPS gauge change = 0.001931 seconds 769s *** |--> Diagram calc = 0.060248 seconds 769s *** |--> Tensor update = 0.198186 seconds 769s *** |--> create = 0.034051 seconds 769s *** |--> destroy = 0.002967 seconds 769s *** |--> disk write = 0.022513 seconds 769s *** |--> disk read = 0.01448 seconds 769s *** |--> calc = 0.124097 seconds 769s *** Disk write bandwidth = 1685.11375393696 MB/s 769s *** Disk read bandwidth = 2619.95621149053 MB/s 769s *************************************************** 769s Info on DMRG::operators rm call to system: 0 769s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128812399 769s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 769s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246435114 769s EdmistonRuedenberg::Optimize : Cost function at start = 7.24740803459534 769s Cost function at stop = 7.92105453052955 769s Gradient norm = 9.67842690043298e-11 after 7 iterations. 769s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.559435844231092 769s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844231092 769s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 769s 769s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 769s Copyright (C) 2013-2021 Sebastian Wouters 769s 769s This program is free software; you can redistribute it and/or modify 769s it under the terms of the GNU General Public License as published by 769s the Free Software Foundation; either version 2 of the License, or 769s (at your option) any later version. 769s 769s This program is distributed in the hope that it will be useful, 769s but WITHOUT ANY WARRANTY; without even the implied warranty of 769s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 769s GNU General Public License for more details. 769s 769s You should have received a copy of the GNU General Public License along 769s with this program; if not, write to the Free Software Foundation, Inc., 769s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 769s 769s Stats: nIt(DAVIDSON) = 8 769s Energy at sites (10, 11) is -101.556588396897 769s Stats: nIt(DAVIDSON) = 10 769s Energy at sites (9, 10) is -102.186194968059 769s Stats: nIt(DAVIDSON) = 22 769s Energy at sites (8, 9) is -103.071682814435 769s Stats: nIt(DAVIDSON) = 20 769s Energy at sites (7, 8) is -105.043207308755 769s Stats: nIt(DAVIDSON) = 27 769s Energy at sites (6, 7) is -107.606186639133 771s Stats: nIt(DAVIDSON) = 38 771s Energy at sites (5, 6) is -109.151030842408 772s Stats: nIt(DAVIDSON) = 11 772s Energy at sites (4, 5) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (3, 4) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (2, 3) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (1, 2) is -109.151042624488 772s ****************************************************************** 772s *** Information on left sweep 0 of instruction 0: 772s *** Elapsed wall time = 2.804371 seconds 772s *** |--> S.join = 0.001349 seconds 772s *** |--> S.solve = 2.71464 seconds 772s *** |--> S.split = 0.004332 seconds 772s *** |--> Tensor update = 0.083668 seconds 772s *** |--> create = 0.015739 seconds 772s *** |--> destroy = 0.001438 seconds 772s *** |--> disk write = 0.011449 seconds 772s *** |--> disk read = 0.006595 seconds 772s *** |--> calc = 0.04843 seconds 772s *** Disk write bandwidth = 1655.60726765847 MB/s 772s *** Disk read bandwidth = 2874.60546949038 MB/s 772s *** Minimum energy = -109.151042624489 772s *** Maximum discarded weight = 0 772s ****************************************************************** 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (0, 1) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (1, 2) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (2, 3) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (3, 4) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (4, 5) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (5, 6) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (6, 7) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (7, 8) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (8, 9) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (9, 10) is -109.151042624489 772s ****************************************************************** 772s *** Information on right sweep 0 of instruction 0: 772s *** Elapsed wall time = 0.225797 seconds 772s *** |--> S.join = 0.001352 seconds 772s *** |--> S.solve = 0.129259 seconds 772s *** |--> S.split = 0.004196 seconds 772s *** |--> Tensor update = 0.090608 seconds 772s *** |--> create = 0.015945 seconds 772s *** |--> destroy = 0.001358 seconds 772s *** |--> disk write = 0.010878 seconds 772s *** |--> disk read = 0.006798 seconds 772s *** |--> calc = 0.055611 seconds 772s *** Disk write bandwidth = 1742.78572083922 MB/s 772s *** Disk read bandwidth = 2788.32709729654 MB/s 772s *** Minimum energy = -109.151042624489 772s *** Maximum discarded weight = 0 772s *** Energy difference with respect to previous leftright sweep = 109.151042624489 772s ****************************************************************** 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (10, 11) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (9, 10) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (8, 9) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (7, 8) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (6, 7) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (5, 6) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (4, 5) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (3, 4) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (2, 3) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (1, 2) is -109.151042624488 772s ****************************************************************** 772s *** Information on left sweep 1 of instruction 0: 772s *** Elapsed wall time = 0.215931 seconds 772s *** |--> S.join = 0.001321 seconds 772s *** |--> S.solve = 0.127719 seconds 772s *** |--> S.split = 0.004189 seconds 772s *** |--> Tensor update = 0.082405 seconds 772s *** |--> create = 0.015731 seconds 772s *** |--> destroy = 0.001406 seconds 772s *** |--> disk write = 0.010818 seconds 772s *** |--> disk read = 0.006668 seconds 772s *** |--> calc = 0.047762 seconds 772s *** Disk write bandwidth = 1752.17670617692 MB/s 772s *** Disk read bandwidth = 2843.13483372661 MB/s 772s *** Minimum energy = -109.151042624489 772s *** Maximum discarded weight = 0 772s ****************************************************************** 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (0, 1) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (1, 2) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (2, 3) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (3, 4) is -109.151042624488 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (4, 5) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (5, 6) is -109.151042624489 772s Stats: nIt(DAVIDSON) = 1 772s Energy at sites (6, 7) is -109.151042624489 773s Stats: nIt(DAVIDSON) = 1 773s Energy at sites (7, 8) is -109.151042624488 773s Stats: nIt(DAVIDSON) = 1 773s Energy at sites (8, 9) is -109.151042624488 773s Stats: nIt(DAVIDSON) = 1 773s Energy at sites (9, 10) is -109.151042624489 773s ****************************************************************** 773s *** Information on right sweep 1 of instruction 0: 773s *** Elapsed wall time = 0.223576 seconds 773s *** |--> S.join = 0.001343 seconds 773s *** |--> S.solve = 0.127493 seconds 773s *** |--> S.split = 0.004327 seconds 773s *** |--> Tensor update = 0.090019 seconds 773s *** |--> create = 0.015503 seconds 773s *** |--> destroy = 0.001496 seconds 773s *** |--> disk write = 0.010735 seconds 773s *** |--> disk read = 0.006437 seconds 773s *** |--> calc = 0.055832 seconds 773s *** Disk write bandwidth = 1766.00121763289 MB/s 773s *** Disk read bandwidth = 2944.70212947365 MB/s 773s *** Minimum energy = -109.151042624489 773s *** Maximum discarded weight = 0 773s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 773s ****************************************************************** 773s *** Information on completed instruction 0: 773s *** The reduced virtual dimension DSU(2) = 500 773s *** The total number of reduced MPS variables = 42088 773s *** Minimum energy encountered during all instructions = -109.151042624489 773s *** Minimum energy encountered during the last sweep = -109.151042624489 773s *** Maximum discarded weight during the last sweep = 0 773s ****************************************************************** 773s Stats: nIt(DAVIDSON) = 6 773s Energy at sites (10, 11) is -109.15104262449 773s Stats: nIt(DAVIDSON) = 8 773s Energy at sites (9, 10) is -109.151042624492 773s Stats: nIt(DAVIDSON) = 9 773s Energy at sites (8, 9) is -109.151042624493 773s Stats: nIt(DAVIDSON) = 10 773s Energy at sites (7, 8) is -109.151042624495 773s Stats: nIt(DAVIDSON) = 15 773s Energy at sites (6, 7) is -109.151042624497 773s Stats: nIt(DAVIDSON) = 15 773s Energy at sites (5, 6) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 9 774s Energy at sites (4, 5) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (3, 4) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (2, 3) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (1, 2) is -109.151042624501 774s ****************************************************************** 774s *** Information on left sweep 0 of instruction 1: 774s *** Elapsed wall time = 1.379343 seconds 774s *** |--> S.join = 0.001356 seconds 774s *** |--> S.solve = 1.289068 seconds 774s *** |--> S.split = 0.004274 seconds 774s *** |--> Tensor update = 0.084286 seconds 774s *** |--> create = 0.015804 seconds 774s *** |--> destroy = 0.001421 seconds 774s *** |--> disk write = 0.01123 seconds 774s *** |--> disk read = 0.00661 seconds 774s *** |--> calc = 0.0492 seconds 774s *** Disk write bandwidth = 1687.89382078556 MB/s 774s *** Disk read bandwidth = 2868.08215904524 MB/s 774s *** Minimum energy = -109.151042624501 774s *** Maximum discarded weight = 0 774s ****************************************************************** 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (0, 1) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (1, 2) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (2, 3) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (3, 4) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (4, 5) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (5, 6) is -109.1510426245 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (6, 7) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (7, 8) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (8, 9) is -109.151042624501 774s Stats: nIt(DAVIDSON) = 1 774s Energy at sites (9, 10) is -109.151042624501 774s ****************************************************************** 774s *** Information on right sweep 0 of instruction 1: 774s *** Elapsed wall time = 0.230269 seconds 774s *** |--> S.join = 0.001375 seconds 774s *** |--> S.solve = 0.134293 seconds 774s *** |--> S.split = 0.004311 seconds 774s *** |--> Tensor update = 0.089974 seconds 774s *** |--> create = 0.015913 seconds 774s *** |--> destroy = 0.001317 seconds 774s *** |--> disk write = 0.010944 seconds 774s *** |--> disk read = 0.00644 seconds 774s *** |--> calc = 0.05534 seconds 774s *** Disk write bandwidth = 1732.27549993504 MB/s 774s *** Disk read bandwidth = 2943.33037382327 MB/s 774s *** Minimum energy = -109.151042624501 774s *** Maximum discarded weight = 0 774s *** Energy difference with respect to previous leftright sweep = 1.21218590720673e-11 774s ****************************************************************** 774s *** Information on completed instruction 1: 774s *** The reduced virtual dimension DSU(2) = 1000 774s *** The total number of reduced MPS variables = 42088 774s *** Minimum energy encountered during all instructions = -109.151042624501 774s *** Minimum energy encountered during the last sweep = -109.151042624501 774s *** Maximum discarded weight during the last sweep = 0 774s ****************************************************************** 774s ******************************************** 774s *** 2-RDM and Correlations calculation *** 774s ******************************************** 774s N(N-1) = 90 774s Double trace of DMRG 2-RDM = 90 774s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 774s NOON of irrep Ag = [ 1.98870782892855 , 1.97534498486329 , 0.00984781956443126 , 0.00473493288692564 ]. 774s NOON of irrep B2g = [ 0.0697543096233458 ]. 774s NOON of irrep B3g = [ 0.0697543096194287 ]. 774s NOON of irrep B1u = [ 1.97775023117633 , 0.0233165020522012 , 0.00721349789220055 , 0.00160000350595267 ]. 774s NOON of irrep B2u = [ 1.93598778994598 ]. 774s NOON of irrep B3u = [ 1.93598778994136 ]. 774s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629741536 , 1.33875975834803 , 1.37979266036496 , 1.20424666002632 , 0.251370268453782 , 0.251370268442964 , 1.04227641950347 , 1.36623151241615 , 1.27402408072732 , 0.225833725191303 , 0.240083457727676 , 0.240083457740103 ]. 774s Idistance(0) = 8.93656918199734 774s Idistance(1) = 11.6738749222822 774s Idistance(2) = 19.8484496659128 774s *************************************************** 774s *** Timing information 2-RDM and Correlations *** 774s *************************************************** 774s *** Elapsed wall time = 0.259908 seconds 774s *** |--> MPS gauge change = 0.001859 seconds 774s *** |--> Diagram calc = 0.05988 seconds 774s *** |--> Tensor update = 0.197278 seconds 774s *** |--> create = 0.034113 seconds 774s *** |--> destroy = 0.002928 seconds 774s *** |--> disk write = 0.022535 seconds 774s *** |--> disk read = 0.014742 seconds 774s *** |--> calc = 0.122888 seconds 774s *** Disk write bandwidth = 1683.4686462118 MB/s 774s *** Disk read bandwidth = 2573.3934298184 MB/s 774s *************************************************** 774s Info on DMRG::operators rm call to system: 0 774s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431795544137 774s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 774s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0061033199002389 774s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 774s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.35114724851812e-14 774s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 774s 774s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 774s Copyright (C) 2013-2021 Sebastian Wouters 774s 774s This program is free software; you can redistribute it and/or modify 774s it under the terms of the GNU General Public License as published by 774s the Free Software Foundation; either version 2 of the License, or 774s (at your option) any later version. 774s 774s This program is distributed in the hope that it will be useful, 774s but WITHOUT ANY WARRANTY; without even the implied warranty of 774s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 774s GNU General Public License for more details. 774s 774s You should have received a copy of the GNU General Public License along 774s with this program; if not, write to the Free Software Foundation, Inc., 774s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 774s 774s Stats: nIt(DAVIDSON) = 8 774s Energy at sites (10, 11) is -101.888941311732 774s Stats: nIt(DAVIDSON) = 13 774s Energy at sites (9, 10) is -102.433120915747 774s Stats: nIt(DAVIDSON) = 16 774s Energy at sites (8, 9) is -103.616876455433 775s Stats: nIt(DAVIDSON) = 22 775s Energy at sites (7, 8) is -104.792375261889 775s Stats: nIt(DAVIDSON) = 26 775s Energy at sites (6, 7) is -107.736011180004 777s Stats: nIt(DAVIDSON) = 36 777s Energy at sites (5, 6) is -109.151034350963 777s Stats: nIt(DAVIDSON) = 11 777s Energy at sites (4, 5) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (3, 4) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (2, 3) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (1, 2) is -109.151043410434 777s ****************************************************************** 777s *** Information on left sweep 0 of instruction 0: 777s *** Elapsed wall time = 2.723818 seconds 777s *** |--> S.join = 0.001321 seconds 777s *** |--> S.solve = 2.632554 seconds 777s *** |--> S.split = 0.004446 seconds 777s *** |--> Tensor update = 0.085038 seconds 777s *** |--> create = 0.016036 seconds 777s *** |--> destroy = 0.001554 seconds 777s *** |--> disk write = 0.012558 seconds 777s *** |--> disk read = 0.006803 seconds 777s *** |--> calc = 0.04806 seconds 777s *** Disk write bandwidth = 1509.40019170424 MB/s 777s *** Disk read bandwidth = 2786.71513615891 MB/s 777s *** Minimum energy = -109.151043410434 777s *** Maximum discarded weight = 0 777s ****************************************************************** 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (0, 1) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (1, 2) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (2, 3) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (3, 4) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (4, 5) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (5, 6) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (6, 7) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (7, 8) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (8, 9) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (9, 10) is -109.151043410434 777s ****************************************************************** 777s *** Information on right sweep 0 of instruction 0: 777s *** Elapsed wall time = 0.235171 seconds 777s *** |--> S.join = 0.001362 seconds 777s *** |--> S.solve = 0.134878 seconds 777s *** |--> S.split = 0.00445 seconds 777s *** |--> Tensor update = 0.094052 seconds 777s *** |--> create = 0.01735 seconds 777s *** |--> destroy = 0.001562 seconds 777s *** |--> disk write = 0.011726 seconds 777s *** |--> disk read = 0.008131 seconds 777s *** |--> calc = 0.055261 seconds 777s *** Disk write bandwidth = 1616.75107208674 MB/s 777s *** Disk read bandwidth = 2331.20742927338 MB/s 777s *** Minimum energy = -109.151043410434 777s *** Maximum discarded weight = 0 777s *** Energy difference with respect to previous leftright sweep = 109.151043410434 777s ****************************************************************** 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (10, 11) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (9, 10) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (8, 9) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (7, 8) is -109.151043410434 777s Stats: nIt(DAVIDSON) = 1 777s Energy at sites (6, 7) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (5, 6) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (4, 5) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (3, 4) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (2, 3) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (1, 2) is -109.151043410434 778s ****************************************************************** 778s *** Information on left sweep 1 of instruction 0: 778s *** Elapsed wall time = 0.219708 seconds 778s *** |--> S.join = 0.001298 seconds 778s *** |--> S.solve = 0.129561 seconds 778s *** |--> S.split = 0.004591 seconds 778s *** |--> Tensor update = 0.083733 seconds 778s *** |--> create = 0.015898 seconds 778s *** |--> destroy = 0.001532 seconds 778s *** |--> disk write = 0.01158 seconds 778s *** |--> disk read = 0.006848 seconds 778s *** |--> calc = 0.047857 seconds 778s *** Disk write bandwidth = 1636.878031729 MB/s 778s *** Disk read bandwidth = 2768.40290176534 MB/s 778s *** Minimum energy = -109.151043410434 778s *** Maximum discarded weight = 0 778s ****************************************************************** 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (0, 1) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (1, 2) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (2, 3) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (3, 4) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (4, 5) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (5, 6) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (6, 7) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (7, 8) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (8, 9) is -109.151043410434 778s Stats: nIt(DAVIDSON) = 1 778s Energy at sites (9, 10) is -109.151043410434 778s ****************************************************************** 778s *** Information on right sweep 1 of instruction 0: 778s *** Elapsed wall time = 0.22315 seconds 778s *** |--> S.join = 0.001338 seconds 778s *** |--> S.solve = 0.126952 seconds 778s *** |--> S.split = 0.004325 seconds 778s *** |--> Tensor update = 0.090146 seconds 778s *** |--> create = 0.015721 seconds 778s *** |--> destroy = 0.001418 seconds 778s *** |--> disk write = 0.011043 seconds 778s *** |--> disk read = 0.006718 seconds 778s *** |--> calc = 0.055227 seconds 778s *** Disk write bandwidth = 1716.74572772698 MB/s 778s *** Disk read bandwidth = 2821.53134972043 MB/s 778s *** Minimum energy = -109.151043410434 778s *** Maximum discarded weight = 0 778s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 778s ****************************************************************** 778s *** Information on completed instruction 0: 778s *** The reduced virtual dimension DSU(2) = 500 778s *** The total number of reduced MPS variables = 42088 778s *** Minimum energy encountered during all instructions = -109.151043410434 778s *** Minimum energy encountered during the last sweep = -109.151043410434 778s *** Maximum discarded weight during the last sweep = 0 778s ****************************************************************** 778s Stats: nIt(DAVIDSON) = 6 778s Energy at sites (10, 11) is -109.151043410437 778s Stats: nIt(DAVIDSON) = 8 778s Energy at sites (9, 10) is -109.151043410439 778s Stats: nIt(DAVIDSON) = 9 778s Energy at sites (8, 9) is -109.151043410439 778s Stats: nIt(DAVIDSON) = 11 778s Energy at sites (7, 8) is -109.15104341044 778s Stats: nIt(DAVIDSON) = 14 778s Energy at sites (6, 7) is -109.151043410443 779s Stats: nIt(DAVIDSON) = 15 779s Energy at sites (5, 6) is -109.151043410446 779s Stats: nIt(DAVIDSON) = 8 779s Energy at sites (4, 5) is -109.151043410447 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (3, 4) is -109.151043410447 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (2, 3) is -109.151043410446 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (1, 2) is -109.151043410446 779s ****************************************************************** 779s *** Information on left sweep 0 of instruction 1: 779s *** Elapsed wall time = 1.320895 seconds 779s *** |--> S.join = 0.001313 seconds 779s *** |--> S.solve = 1.23153 seconds 779s *** |--> S.split = 0.004393 seconds 779s *** |--> Tensor update = 0.083228 seconds 779s *** |--> create = 0.016015 seconds 779s *** |--> destroy = 0.00154 seconds 779s *** |--> disk write = 0.011342 seconds 779s *** |--> disk read = 0.006607 seconds 779s *** |--> calc = 0.047707 seconds 779s *** Disk write bandwidth = 1671.22620414582 MB/s 779s *** Disk read bandwidth = 2869.38445153459 MB/s 779s *** Minimum energy = -109.151043410447 779s *** Maximum discarded weight = 0 779s ****************************************************************** 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (0, 1) is -109.151043410446 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (1, 2) is -109.151043410446 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (2, 3) is -109.151043410446 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (3, 4) is -109.151043410446 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (4, 5) is -109.151043410446 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (5, 6) is -109.151043410447 779s Stats: nIt(DAVIDSON) = 1 779s Energy at sites (6, 7) is -109.151043410446 780s Stats: nIt(DAVIDSON) = 1 780s Energy at sites (7, 8) is -109.151043410446 780s Stats: nIt(DAVIDSON) = 1 780s Energy at sites (8, 9) is -109.151043410446 780s Stats: nIt(DAVIDSON) = 1 780s Energy at sites (9, 10) is -109.151043410446 780s ****************************************************************** 780s *** Information on right sweep 0 of instruction 1: 780s *** Elapsed wall time = 0.223405 seconds 780s *** |--> S.join = 0.001354 seconds 780s *** |--> S.solve = 0.126589 seconds 780s *** |--> S.split = 0.004265 seconds 780s *** |--> Tensor update = 0.090853 seconds 780s *** |--> create = 0.016387 seconds 780s *** |--> destroy = 0.001517 seconds 780s *** |--> disk write = 0.010768 seconds 780s *** |--> disk read = 0.006792 seconds 780s *** |--> calc = 0.055371 seconds 780s *** Disk write bandwidth = 1760.58906679876 MB/s 780s *** Disk read bandwidth = 2790.79028377825 MB/s 780s *** Minimum energy = -109.151043410447 780s *** Maximum discarded weight = 0 780s *** Energy difference with respect to previous leftright sweep = 1.22497567645041e-11 780s ****************************************************************** 780s *** Information on completed instruction 1: 780s *** The reduced virtual dimension DSU(2) = 1000 780s *** The total number of reduced MPS variables = 42088 780s *** Minimum energy encountered during all instructions = -109.151043410447 780s *** Minimum energy encountered during the last sweep = -109.151043410447 780s *** Maximum discarded weight during the last sweep = 0 780s ****************************************************************** 780s ******************************************** 780s *** 2-RDM and Correlations calculation *** 780s ******************************************** 780s N(N-1) = 90 780s Double trace of DMRG 2-RDM = 90 780s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410446 780s NOON of irrep Ag = [ 1.98870993934644 , 1.97535639881512 , 0.00984658522968975 , 0.00471479202188175 ]. 780s NOON of irrep B2g = [ 0.0697523373928531 ]. 780s NOON of irrep B3g = [ 0.0697523373916294 ]. 780s NOON of irrep B1u = [ 1.97775815302016 , 0.0233194557795964 , 0.00720915368175217 , 0.00159949148613372 ]. 780s NOON of irrep B2u = [ 1.93599067791819 ]. 780s NOON of irrep B3u = [ 1.93599067791655 ]. 780s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252971655 , 1.33875135451907 , 1.37978878236724 , 1.20422722441308 , 0.25135955285494 , 0.251359552850301 , 1.04224606515582 , 1.36623478651526 , 1.27403575332896 , 0.225831231516416 , 0.240070983613711 , 0.240070983619203 ]. 780s Idistance(0) = 8.93659280522587 780s Idistance(1) = 11.6738882245239 780s Idistance(2) = 19.8479652332602 780s *************************************************** 780s *** Timing information 2-RDM and Correlations *** 780s *************************************************** 780s *** Elapsed wall time = 0.260203 seconds 780s *** |--> MPS gauge change = 0.001927 seconds 780s *** |--> Diagram calc = 0.059829 seconds 780s *** |--> Tensor update = 0.197553 seconds 780s *** |--> create = 0.034245 seconds 780s *** |--> destroy = 0.002944 seconds 780s *** |--> disk write = 0.022486 seconds 780s *** |--> disk read = 0.014611 seconds 780s *** |--> calc = 0.123181 seconds 780s *** Disk write bandwidth = 1687.13714944333 MB/s 780s *** Disk read bandwidth = 2596.46608325117 MB/s 780s *************************************************** 780s Info on DMRG::operators rm call to system: 0 780s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352548532492 780s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 780s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967945581 780s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 780s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 4.12931336708999e-14 780s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46227259689322 -0.462272596893219 780s 780s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 780s Copyright (C) 2013-2021 Sebastian Wouters 780s 780s This program is free software; you can redistribute it and/or modify 780s it under the terms of the GNU General Public License as published by 780s the Free Software Foundation; either version 2 of the License, or 780s (at your option) any later version. 780s 780s This program is distributed in the hope that it will be useful, 780s but WITHOUT ANY WARRANTY; without even the implied warranty of 780s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 780s GNU General Public License for more details. 780s 780s You should have received a copy of the GNU General Public License along 780s with this program; if not, write to the Free Software Foundation, Inc., 780s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 780s 780s Stats: nIt(DAVIDSON) = 8 780s Energy at sites (10, 11) is -101.299385927107 780s Stats: nIt(DAVIDSON) = 10 780s Energy at sites (9, 10) is -101.930682544019 780s Stats: nIt(DAVIDSON) = 23 780s Energy at sites (8, 9) is -103.44092453165 780s Stats: nIt(DAVIDSON) = 16 780s Energy at sites (7, 8) is -105.069616359098 780s Stats: nIt(DAVIDSON) = 30 780s Energy at sites (6, 7) is -107.586803679142 782s Stats: nIt(DAVIDSON) = 37 782s Energy at sites (5, 6) is -109.151037225261 782s Stats: nIt(DAVIDSON) = 10 782s Energy at sites (4, 5) is -109.151043507906 782s Stats: nIt(DAVIDSON) = 1 782s Energy at sites (3, 4) is -109.151043507906 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (2, 3) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (1, 2) is -109.151043507905 783s ****************************************************************** 783s *** Information on left sweep 0 of instruction 0: 783s *** Elapsed wall time = 2.743284 seconds 783s *** |--> S.join = 0.00132 seconds 783s *** |--> S.solve = 2.652425 seconds 783s *** |--> S.split = 0.004391 seconds 783s *** |--> Tensor update = 0.084738 seconds 783s *** |--> create = 0.016101 seconds 783s *** |--> destroy = 0.001695 seconds 783s *** |--> disk write = 0.011653 seconds 783s *** |--> disk read = 0.006862 seconds 783s *** |--> calc = 0.0484 seconds 783s *** Disk write bandwidth = 1626.62383999158 MB/s 783s *** Disk read bandwidth = 2762.75474661747 MB/s 783s *** Minimum energy = -109.151043507906 783s *** Maximum discarded weight = 0 783s ****************************************************************** 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (0, 1) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (1, 2) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (2, 3) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (3, 4) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (4, 5) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (5, 6) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (6, 7) is -109.151043507906 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (7, 8) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (8, 9) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (9, 10) is -109.151043507905 783s ****************************************************************** 783s *** Information on right sweep 0 of instruction 0: 783s *** Elapsed wall time = 0.221805 seconds 783s *** |--> S.join = 0.001343 seconds 783s *** |--> S.solve = 0.126198 seconds 783s *** |--> S.split = 0.004207 seconds 783s *** |--> Tensor update = 0.089615 seconds 783s *** |--> create = 0.015837 seconds 783s *** |--> destroy = 0.001344 seconds 783s *** |--> disk write = 0.01079 seconds 783s *** |--> disk read = 0.006584 seconds 783s *** |--> calc = 0.055045 seconds 783s *** Disk write bandwidth = 1756.99935785811 MB/s 783s *** Disk read bandwidth = 2878.95619796809 MB/s 783s *** Minimum energy = -109.151043507906 783s *** Maximum discarded weight = 0 783s *** Energy difference with respect to previous leftright sweep = 109.151043507905 783s ****************************************************************** 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (10, 11) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (9, 10) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (8, 9) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (7, 8) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (6, 7) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (5, 6) is -109.151043507906 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (4, 5) is -109.151043507906 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (3, 4) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (2, 3) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (1, 2) is -109.151043507905 783s ****************************************************************** 783s *** Information on left sweep 1 of instruction 0: 783s *** Elapsed wall time = 0.215039 seconds 783s *** |--> S.join = 0.001309 seconds 783s *** |--> S.solve = 0.126484 seconds 783s *** |--> S.split = 0.004336 seconds 783s *** |--> Tensor update = 0.082492 seconds 783s *** |--> create = 0.015631 seconds 783s *** |--> destroy = 0.001389 seconds 783s *** |--> disk write = 0.011136 seconds 783s *** |--> disk read = 0.006535 seconds 783s *** |--> calc = 0.047786 seconds 783s *** Disk write bandwidth = 1702.14148773544 MB/s 783s *** Disk read bandwidth = 2900.99817464255 MB/s 783s *** Minimum energy = -109.151043507906 783s *** Maximum discarded weight = 0 783s ****************************************************************** 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (0, 1) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (1, 2) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (2, 3) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (3, 4) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (4, 5) is -109.151043507906 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (5, 6) is -109.151043507906 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (6, 7) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (7, 8) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (8, 9) is -109.151043507905 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (9, 10) is -109.151043507905 783s ****************************************************************** 783s *** Information on right sweep 1 of instruction 0: 783s *** Elapsed wall time = 0.223188 seconds 783s *** |--> S.join = 0.001347 seconds 783s *** |--> S.solve = 0.126827 seconds 783s *** |--> S.split = 0.004237 seconds 783s *** |--> Tensor update = 0.090348 seconds 783s *** |--> create = 0.016367 seconds 783s *** |--> destroy = 0.001411 seconds 783s *** |--> disk write = 0.01083 seconds 783s *** |--> disk read = 0.006673 seconds 783s *** |--> calc = 0.055047 seconds 783s *** Disk write bandwidth = 1750.50997888172 MB/s 783s *** Disk read bandwidth = 2840.55861043337 MB/s 783s *** Minimum energy = -109.151043507906 783s *** Maximum discarded weight = 0 783s *** Energy difference with respect to previous leftright sweep = 0 783s ****************************************************************** 783s *** Information on completed instruction 0: 783s *** The reduced virtual dimension DSU(2) = 500 783s *** The total number of reduced MPS variables = 42088 783s *** Minimum energy encountered during all instructions = -109.151043507906 783s *** Minimum energy encountered during the last sweep = -109.151043507906 783s *** Maximum discarded weight during the last sweep = 0 783s ****************************************************************** 783s Stats: nIt(DAVIDSON) = 6 783s Energy at sites (10, 11) is -109.151043507909 783s Stats: nIt(DAVIDSON) = 9 783s Energy at sites (9, 10) is -109.151043507916 783s Stats: nIt(DAVIDSON) = 9 783s Energy at sites (8, 9) is -109.151043507917 783s Stats: nIt(DAVIDSON) = 10 783s Energy at sites (7, 8) is -109.151043507918 783s Stats: nIt(DAVIDSON) = 15 783s Energy at sites (6, 7) is -109.15104350792 784s Stats: nIt(DAVIDSON) = 16 784s Energy at sites (5, 6) is -109.151043507925 785s Stats: nIt(DAVIDSON) = 9 785s Energy at sites (4, 5) is -109.151043507925 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (3, 4) is -109.151043507926 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (2, 3) is -109.151043507926 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (1, 2) is -109.151043507925 785s ****************************************************************** 785s *** Information on left sweep 0 of instruction 1: 785s *** Elapsed wall time = 1.458049 seconds 785s *** |--> S.join = 0.001334 seconds 785s *** |--> S.solve = 1.364219 seconds 785s *** |--> S.split = 0.004428 seconds 785s *** |--> Tensor update = 0.087637 seconds 785s *** |--> create = 0.01562 seconds 785s *** |--> destroy = 0.001403 seconds 785s *** |--> disk write = 0.011168 seconds 785s *** |--> disk read = 0.00633 seconds 785s *** |--> calc = 0.053098 seconds 785s *** Disk write bandwidth = 1697.26429149551 MB/s 785s *** Disk read bandwidth = 2994.94835249432 MB/s 785s *** Minimum energy = -109.151043507926 785s *** Maximum discarded weight = 0 785s ****************************************************************** 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (0, 1) is -109.151043507926 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (1, 2) is -109.151043507925 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (2, 3) is -109.151043507926 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (3, 4) is -109.151043507926 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (4, 5) is -109.151043507925 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (5, 6) is -109.151043507925 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (6, 7) is -109.151043507926 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (7, 8) is -109.151043507926 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (8, 9) is -109.151043507926 785s Stats: nIt(DAVIDSON) = 1 785s Energy at sites (9, 10) is -109.151043507926 785s ****************************************************************** 785s *** Information on right sweep 0 of instruction 1: 785s *** Elapsed wall time = 0.233897 seconds 785s *** |--> S.join = 0.00135 seconds 785s *** |--> S.solve = 0.136446 seconds 785s *** |--> S.split = 0.004319 seconds 785s *** |--> Tensor update = 0.091338 seconds 785s *** |--> create = 0.015476 seconds 785s *** |--> destroy = 0.00138 seconds 785s *** |--> disk write = 0.011064 seconds 785s *** |--> disk read = 0.006663 seconds 785s *** |--> calc = 0.056735 seconds 785s *** Disk write bandwidth = 1713.48726240863 MB/s 785s *** Disk read bandwidth = 2844.82179309949 MB/s 785s *** Minimum energy = -109.151043507926 785s *** Maximum discarded weight = 0 785s *** Energy difference with respect to previous leftright sweep = 2.00657268578652e-11 785s ****************************************************************** 785s *** Information on completed instruction 1: 785s *** The reduced virtual dimension DSU(2) = 1000 785s *** The total number of reduced MPS variables = 42088 785s *** Minimum energy encountered during all instructions = -109.151043507926 785s *** Minimum energy encountered during the last sweep = -109.151043507926 785s *** Maximum discarded weight during the last sweep = 0 785s ****************************************************************** 785s ******************************************** 785s *** 2-RDM and Correlations calculation *** 785s ******************************************** 785s N(N-1) = 90 785s Double trace of DMRG 2-RDM = 90.0000000000001 785s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507926 785s NOON of irrep Ag = [ 1.98871065891703 , 1.97536184012208 , 0.0098459465667024 , 0.0047048887413673 ]. 785s NOON of irrep B2g = [ 0.069752168907532 ]. 785s NOON of irrep B3g = [ 0.0697521689062107 ]. 785s NOON of irrep B1u = [ 1.97776167355953 , 0.0233210612386816 , 0.00720720351129514 , 0.00159952874656609 ]. 785s NOON of irrep B2u = [ 1.93599143039228 ]. 785s NOON of irrep B3u = [ 1.93599143039075 ]. 785s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463495882169 , 1.33874693773677 , 1.37978704801053 , 1.20421789384756 , 0.251356532830443 , 0.251356532826543 , 1.04223030650645 , 1.36623615282431 , 1.27404265324583 , 0.225830066464944 , 0.240066869840389 , 0.24006686984478 ]. 785s Idistance(0) = 8.93660174292869 785s Idistance(1) = 11.6738915190894 785s Idistance(2) = 19.8477370194139 785s *************************************************** 785s *** Timing information 2-RDM and Correlations *** 785s *************************************************** 785s *** Elapsed wall time = 0.272703 seconds 785s *** |--> MPS gauge change = 0.00187 seconds 785s *** |--> Diagram calc = 0.060082 seconds 785s *** |--> Tensor update = 0.209742 seconds 785s *** |--> create = 0.033425 seconds 785s *** |--> destroy = 0.003075 seconds 785s *** |--> disk write = 0.023426 seconds 785s *** |--> disk read = 0.014465 seconds 785s *** |--> calc = 0.135263 seconds 785s *** Disk write bandwidth = 1619.43848469149 MB/s 785s *** Disk read bandwidth = 2622.67306895146 MB/s 785s *************************************************** 785s Info on DMRG::operators rm call to system: 0 785s DMRGSCF::construct_gradient : Norm of the gradient = 1.44022438712538e-05 785s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 785s DMRGSCF::augmentedHessianNR : Norm of the update = 6.73421131308739e-05 785s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 785s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.29605569057345e-14 785s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15380861799608 -0.215332905295387 0.0615242872993076 785s 785s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 785s Copyright (C) 2013-2021 Sebastian Wouters 785s 785s This program is free software; you can redistribute it and/or modify 785s it under the terms of the GNU General Public License as published by 785s the Free Software Foundation; either version 2 of the License, or 785s (at your option) any later version. 785s 785s This program is distributed in the hope that it will be useful, 785s but WITHOUT ANY WARRANTY; without even the implied warranty of 785s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 785s GNU General Public License for more details. 785s 785s You should have received a copy of the GNU General Public License along 785s with this program; if not, write to the Free Software Foundation, Inc., 785s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 785s 785s Stats: nIt(DAVIDSON) = 8 785s Energy at sites (10, 11) is -101.381951807063 785s Stats: nIt(DAVIDSON) = 13 785s Energy at sites (9, 10) is -102.205831208639 785s Stats: nIt(DAVIDSON) = 10 785s Energy at sites (8, 9) is -104.102198770395 785s Stats: nIt(DAVIDSON) = 13 785s Energy at sites (7, 8) is -105.649448684403 786s Stats: nIt(DAVIDSON) = 26 786s Energy at sites (6, 7) is -107.719140101372 787s Stats: nIt(DAVIDSON) = 36 787s Energy at sites (5, 6) is -109.151033555088 788s Stats: nIt(DAVIDSON) = 10 788s Energy at sites (4, 5) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (3, 4) is -109.151043507995 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (2, 3) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (1, 2) is -109.151043507996 788s ****************************************************************** 788s *** Information on left sweep 0 of instruction 0: 788s *** Elapsed wall time = 2.62501 seconds 788s *** |--> S.join = 0.001304 seconds 788s *** |--> S.solve = 2.533081 seconds 788s *** |--> S.split = 0.004383 seconds 788s *** |--> Tensor update = 0.085812 seconds 788s *** |--> create = 0.016104 seconds 788s *** |--> destroy = 0.001597 seconds 788s *** |--> disk write = 0.012558 seconds 788s *** |--> disk read = 0.007353 seconds 788s *** |--> calc = 0.048176 seconds 788s *** Disk write bandwidth = 1509.40019170424 MB/s 788s *** Disk read bandwidth = 2578.27051153122 MB/s 788s *** Minimum energy = -109.151043507996 788s *** Maximum discarded weight = 0 788s ****************************************************************** 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (0, 1) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (1, 2) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (2, 3) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (3, 4) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (4, 5) is -109.151043507995 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (5, 6) is -109.151043507995 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (6, 7) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (7, 8) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (8, 9) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (9, 10) is -109.151043507996 788s ****************************************************************** 788s *** Information on right sweep 0 of instruction 0: 788s *** Elapsed wall time = 0.232557 seconds 788s *** |--> S.join = 0.001401 seconds 788s *** |--> S.solve = 0.13093 seconds 788s *** |--> S.split = 0.004443 seconds 788s *** |--> Tensor update = 0.095242 seconds 788s *** |--> create = 0.016816 seconds 788s *** |--> destroy = 0.001846 seconds 788s *** |--> disk write = 0.01291 seconds 788s *** |--> disk read = 0.007939 seconds 788s *** |--> calc = 0.055706 seconds 788s *** Disk write bandwidth = 1468.47583820984 MB/s 788s *** Disk read bandwidth = 2387.58629643807 MB/s 788s *** Minimum energy = -109.151043507996 788s *** Maximum discarded weight = 0 788s *** Energy difference with respect to previous leftright sweep = 109.151043507996 788s ****************************************************************** 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (10, 11) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (9, 10) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (8, 9) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (7, 8) is -109.151043507995 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (6, 7) is -109.151043507995 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (5, 6) is -109.151043507995 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (4, 5) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (3, 4) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (2, 3) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (1, 2) is -109.151043507996 788s ****************************************************************** 788s *** Information on left sweep 1 of instruction 0: 788s *** Elapsed wall time = 0.243187 seconds 788s *** |--> S.join = 0.001356 seconds 788s *** |--> S.solve = 0.14335 seconds 788s *** |--> S.split = 0.004404 seconds 788s *** |--> Tensor update = 0.09369 seconds 788s *** |--> create = 0.016984 seconds 788s *** |--> destroy = 0.001895 seconds 788s *** |--> disk write = 0.013508 seconds 788s *** |--> disk read = 0.007546 seconds 788s *** |--> calc = 0.053733 seconds 788s *** Disk write bandwidth = 1403.24604733653 MB/s 788s *** Disk read bandwidth = 2512.3274677033 MB/s 788s *** Minimum energy = -109.151043507996 788s *** Maximum discarded weight = 0 788s ****************************************************************** 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (0, 1) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (1, 2) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (2, 3) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (3, 4) is -109.151043507996 788s Stats: nIt(DAVIDSON) = 1 788s Energy at sites (4, 5) is -109.151043507996 789s Stats: nIt(DAVIDSON) = 1 789s Energy at sites (5, 6) is -109.151043507995 789s Stats: nIt(DAVIDSON) = 1 789s Energy at sites (6, 7) is -109.151043507995 789s Stats: nIt(DAVIDSON) = 1 789s Energy at sites (7, 8) is -109.151043507995 789s Stats: nIt(DAVIDSON) = 1 789s Energy at sites (8, 9) is -109.151043507996 789s Stats: nIt(DAVIDSON) = 1 789s Energy at sites (9, 10) is -109.151043507996 789s ****************************************************************** 789s *** Information on right sweep 1 of instruction 0: 789s *** Elapsed wall time = 0.242452 seconds 789s *** |--> S.join = 0.001423 seconds 789s *** |--> S.solve = 0.135773 seconds 789s *** |--> S.split = 0.004967 seconds 789s *** |--> Tensor update = 0.099801 seconds 789s *** |--> create = 0.017641 seconds 789s *** |--> destroy = 0.001605 seconds 789s *** |--> disk write = 0.012591 seconds 789s *** |--> disk read = 0.008177 seconds 789s *** |--> calc = 0.059763 seconds 789s *** Disk write bandwidth = 1505.68049172338 MB/s 789s *** Disk read bandwidth = 2318.09314020079 MB/s 789s *** Minimum energy = -109.151043507996 789s *** Maximum discarded weight = 0 789s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 789s ****************************************************************** 789s *** Information on completed instruction 0: 789s *** The reduced virtual dimension DSU(2) = 500 789s *** The total number of reduced MPS variables = 42088 789s *** Minimum energy encountered during all instructions = -109.151043507996 789s *** Minimum energy encountered during the last sweep = -109.151043507996 789s *** Maximum discarded weight during the last sweep = 0 789s ****************************************************************** 789s Stats: nIt(DAVIDSON) = 6 789s Energy at sites (10, 11) is -109.151043508 789s Stats: nIt(DAVIDSON) = 9 789s Energy at sites (9, 10) is -109.151043508008 789s Stats: nIt(DAVIDSON) = 9 789s Energy at sites (8, 9) is -109.151043508009 789s Stats: nIt(DAVIDSON) = 10 789s Energy at sites (7, 8) is -109.15104350801 789s Stats: nIt(DAVIDSON) = 15 789s Energy at sites (6, 7) is -109.151043508013 790s Stats: nIt(DAVIDSON) = 15 790s Energy at sites (5, 6) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 9 790s Energy at sites (4, 5) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (3, 4) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (2, 3) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (1, 2) is -109.15104350802 790s ****************************************************************** 790s *** Information on left sweep 0 of instruction 1: 790s *** Elapsed wall time = 1.407461 seconds 790s *** |--> S.join = 0.001343 seconds 790s *** |--> S.solve = 1.317469 seconds 790s *** |--> S.split = 0.00425 seconds 790s *** |--> Tensor update = 0.084039 seconds 790s *** |--> create = 0.016016 seconds 790s *** |--> destroy = 0.001475 seconds 790s *** |--> disk write = 0.011515 seconds 790s *** |--> disk read = 0.007103 seconds 790s *** |--> calc = 0.04791 seconds 790s *** Disk write bandwidth = 1646.11789903794 MB/s 790s *** Disk read bandwidth = 2669.01634116417 MB/s 790s *** Minimum energy = -109.15104350802 790s *** Maximum discarded weight = 0 790s ****************************************************************** 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (0, 1) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (1, 2) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (2, 3) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (3, 4) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (4, 5) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (5, 6) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (6, 7) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (7, 8) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (8, 9) is -109.15104350802 790s Stats: nIt(DAVIDSON) = 1 790s Energy at sites (9, 10) is -109.15104350802 790s ****************************************************************** 790s *** Information on right sweep 0 of instruction 1: 790s *** Elapsed wall time = 0.224213 seconds 790s *** |--> S.join = 0.001399 seconds 790s *** |--> S.solve = 0.126942 seconds 790s *** |--> S.split = 0.004223 seconds 790s *** |--> Tensor update = 0.091248 seconds 790s *** |--> create = 0.01588 seconds 790s *** |--> destroy = 0.00151 seconds 790s *** |--> disk write = 0.011442 seconds 790s *** |--> disk read = 0.006963 seconds 790s *** |--> calc = 0.055429 seconds 790s *** Disk write bandwidth = 1656.88018452098 MB/s 790s *** Disk read bandwidth = 2722.25299546487 MB/s 790s *** Minimum energy = -109.15104350802 790s *** Maximum discarded weight = 0 790s *** Energy difference with respect to previous leftright sweep = 2.44995135290083e-11 790s ****************************************************************** 790s *** Information on completed instruction 1: 790s *** The reduced virtual dimension DSU(2) = 1000 790s *** The total number of reduced MPS variables = 42088 790s *** Minimum energy encountered during all instructions = -109.15104350802 790s *** Minimum energy encountered during the last sweep = -109.15104350802 790s *** Maximum discarded weight during the last sweep = 0 790s ****************************************************************** 790s ******************************************** 790s *** 2-RDM and Correlations calculation *** 790s ******************************************** 790s N(N-1) = 90 790s Double trace of DMRG 2-RDM = 90.0000000000001 790s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 790s NOON of irrep Ag = [ 1.98871063402239 , 1.97536197352129 , 0.00984591806584575 , 0.00470461529721833 ]. 790s NOON of irrep B2g = [ 0.0697523234396889 ]. 790s NOON of irrep B3g = [ 0.0697523234391842 ]. 790s NOON of irrep B1u = [ 1.97776169844993 , 0.0233211322071086 , 0.0072071689109943 , 0.00159956946292019 ]. 790s NOON of irrep B2u = [ 1.93599132159227 ]. 790s NOON of irrep B3u = [ 1.93599132159118 ]. 790s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463432724911 , 1.33874676488512 , 1.37978702735776 , 1.20421770225599 , 0.251356879335367 , 0.251356879333572 , 1.04222966724591 , 1.36623614272008 , 1.27404306372313 , 0.225830087842766 , 0.24006713510137 , 0.240067135104353 ]. 790s Idistance(0) = 8.93660200442044 790s Idistance(1) = 11.6738916867143 790s Idistance(2) = 19.8477325863117 790s *************************************************** 790s *** Timing information 2-RDM and Correlations *** 790s *************************************************** 790s *** Elapsed wall time = 0.277775 seconds 790s *** |--> MPS gauge change = 0.002007 seconds 790s *** |--> Diagram calc = 0.064551 seconds 790s *** |--> Tensor update = 0.210576 seconds 790s *** |--> create = 0.035874 seconds 790s *** |--> destroy = 0.003364 seconds 790s *** |--> disk write = 0.024968 seconds 790s *** |--> disk read = 0.015826 seconds 790s *** |--> calc = 0.130448 seconds 790s *** Disk write bandwidth = 1519.42349977502 MB/s 790s *** Disk read bandwidth = 2397.12915091513 MB/s 790s *************************************************** 791s Info on DMRG::operators rm call to system: 0 791s DMRGSCF::construct_gradient : Norm of the gradient = 1.60290904731341e-06 791s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 791s DMRGSCF::augmentedHessianNR : Norm of the update = 7.81101447587546e-07 791s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 791s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.56664301329991e-14 791s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.024054314623 -0.0262090530858592 0.00294246197376742 -0.000787723510911831 791s 791s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 791s Copyright (C) 2013-2021 Sebastian Wouters 791s 791s This program is free software; you can redistribute it and/or modify 791s it under the terms of the GNU General Public License as published by 791s the Free Software Foundation; either version 2 of the License, or 791s (at your option) any later version. 791s 791s This program is distributed in the hope that it will be useful, 791s but WITHOUT ANY WARRANTY; without even the implied warranty of 791s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 791s GNU General Public License for more details. 791s 791s You should have received a copy of the GNU General Public License along 791s with this program; if not, write to the Free Software Foundation, Inc., 791s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 791s 791s Stats: nIt(DAVIDSON) = 6 791s Energy at sites (10, 11) is -101.257415594086 791s Stats: nIt(DAVIDSON) = 13 791s Energy at sites (9, 10) is -102.143086337473 791s Stats: nIt(DAVIDSON) = 16 791s Energy at sites (8, 9) is -103.092834704181 791s Stats: nIt(DAVIDSON) = 24 791s Energy at sites (7, 8) is -105.35651183183 791s Stats: nIt(DAVIDSON) = 26 791s Energy at sites (6, 7) is -107.630908146332 793s Stats: nIt(DAVIDSON) = 36 793s Energy at sites (5, 6) is -109.151033443491 793s Stats: nIt(DAVIDSON) = 11 793s Energy at sites (4, 5) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (3, 4) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (2, 3) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (1, 2) is -109.151043508008 793s ****************************************************************** 793s *** Information on left sweep 0 of instruction 0: 793s *** Elapsed wall time = 2.666731 seconds 793s *** |--> S.join = 0.001321 seconds 793s *** |--> S.solve = 2.574888 seconds 793s *** |--> S.split = 0.004375 seconds 793s *** |--> Tensor update = 0.08558 seconds 793s *** |--> create = 0.016696 seconds 793s *** |--> destroy = 0.001621 seconds 793s *** |--> disk write = 0.012326 seconds 793s *** |--> disk read = 0.006875 seconds 793s *** |--> calc = 0.048039 seconds 793s *** Disk write bandwidth = 1537.81012554128 MB/s 793s *** Disk read bandwidth = 2757.53062855114 MB/s 793s *** Minimum energy = -109.151043508008 793s *** Maximum discarded weight = 0 793s ****************************************************************** 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (0, 1) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (1, 2) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (2, 3) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (3, 4) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (4, 5) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (5, 6) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (6, 7) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (7, 8) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (8, 9) is -109.151043508008 793s Stats: nIt(DAVIDSON) = 1 793s Energy at sites (9, 10) is -109.151043508008 794s ****************************************************************** 794s *** Information on right sweep 0 of instruction 0: 794s *** Elapsed wall time = 0.237481 seconds 794s *** |--> S.join = 0.001335 seconds 794s *** |--> S.solve = 0.131499 seconds 794s *** |--> S.split = 0.004313 seconds 794s *** |--> Tensor update = 0.099908 seconds 794s *** |--> create = 0.016923 seconds 794s *** |--> destroy = 0.001677 seconds 794s *** |--> disk write = 0.012135 seconds 794s *** |--> disk read = 0.007795 seconds 794s *** |--> calc = 0.061355 seconds 794s *** Disk write bandwidth = 1562.25983282151 MB/s 794s *** Disk read bandwidth = 2431.69308626323 MB/s 794s *** Minimum energy = -109.151043508008 794s *** Maximum discarded weight = 0 794s *** Energy difference with respect to previous leftright sweep = 109.151043508008 794s ****************************************************************** 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (10, 11) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (9, 10) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (8, 9) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (7, 8) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (6, 7) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (5, 6) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (4, 5) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (3, 4) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (2, 3) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (1, 2) is -109.151043508008 794s ****************************************************************** 794s *** Information on left sweep 1 of instruction 0: 794s *** Elapsed wall time = 0.225619 seconds 794s *** |--> S.join = 0.001357 seconds 794s *** |--> S.solve = 0.130425 seconds 794s *** |--> S.split = 0.004278 seconds 794s *** |--> Tensor update = 0.089105 seconds 794s *** |--> create = 0.01657 seconds 794s *** |--> destroy = 0.001797 seconds 794s *** |--> disk write = 0.012204 seconds 794s *** |--> disk read = 0.007282 seconds 794s *** |--> calc = 0.051228 seconds 794s *** Disk write bandwidth = 1553.18318644886 MB/s 794s *** Disk read bandwidth = 2603.40882604903 MB/s 794s *** Minimum energy = -109.151043508008 794s *** Maximum discarded weight = 0 794s ****************************************************************** 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (0, 1) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (1, 2) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (2, 3) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (3, 4) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (4, 5) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (5, 6) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (6, 7) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (7, 8) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (8, 9) is -109.151043508008 794s Stats: nIt(DAVIDSON) = 1 794s Energy at sites (9, 10) is -109.151043508008 794s ****************************************************************** 794s *** Information on right sweep 1 of instruction 0: 794s *** Elapsed wall time = 0.244041 seconds 794s *** |--> S.join = 0.001412 seconds 794s *** |--> S.solve = 0.138113 seconds 794s *** |--> S.split = 0.004614 seconds 794s *** |--> Tensor update = 0.099433 seconds 794s *** |--> create = 0.017624 seconds 794s *** |--> destroy = 0.001809 seconds 794s *** |--> disk write = 0.013382 seconds 794s *** |--> disk read = 0.008043 seconds 794s *** |--> calc = 0.058547 seconds 794s *** Disk write bandwidth = 1416.68084526148 MB/s 794s *** Disk read bandwidth = 2356.71361524579 MB/s 794s *** Minimum energy = -109.151043508008 794s *** Maximum discarded weight = 0 794s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 794s ****************************************************************** 794s *** Information on completed instruction 0: 794s *** The reduced virtual dimension DSU(2) = 500 794s *** The total number of reduced MPS variables = 42088 794s *** Minimum energy encountered during all instructions = -109.151043508008 794s *** Minimum energy encountered during the last sweep = -109.151043508008 794s *** Maximum discarded weight during the last sweep = 0 794s ****************************************************************** 794s Stats: nIt(DAVIDSON) = 6 794s Energy at sites (10, 11) is -109.15104350801 794s Stats: nIt(DAVIDSON) = 8 794s Energy at sites (9, 10) is -109.151043508012 794s Stats: nIt(DAVIDSON) = 9 794s Energy at sites (8, 9) is -109.151043508013 794s Stats: nIt(DAVIDSON) = 11 794s Energy at sites (7, 8) is -109.151043508014 794s Stats: nIt(DAVIDSON) = 15 794s Energy at sites (6, 7) is -109.151043508016 795s Stats: nIt(DAVIDSON) = 16 795s Energy at sites (5, 6) is -109.15104350802 795s Stats: nIt(DAVIDSON) = 8 795s Energy at sites (4, 5) is -109.15104350802 795s Stats: nIt(DAVIDSON) = 1 795s Energy at sites (3, 4) is -109.15104350802 795s Stats: nIt(DAVIDSON) = 1 795s Energy at sites (2, 3) is -109.15104350802 795s Stats: nIt(DAVIDSON) = 1 795s Energy at sites (1, 2) is -109.15104350802 795s ****************************************************************** 795s *** Information on left sweep 0 of instruction 1: 795s *** Elapsed wall time = 1.481828 seconds 795s *** |--> S.join = 0.001413 seconds 795s *** |--> S.solve = 1.379054 seconds 795s *** |--> S.split = 0.004649 seconds 795s *** |--> Tensor update = 0.096193 seconds 795s *** |--> create = 0.017995 seconds 795s *** |--> destroy = 0.001671 seconds 795s *** |--> disk write = 0.013772 seconds 795s *** |--> disk read = 0.007634 seconds 795s *** |--> calc = 0.055099 seconds 795s *** Disk write bandwidth = 1376.34676208407 MB/s 795s *** Disk read bandwidth = 2483.36692052516 MB/s 795s *** Minimum energy = -109.15104350802 795s *** Maximum discarded weight = 0 795s ****************************************************************** 795s Stats: nIt(DAVIDSON) = 1 795s Energy at sites (0, 1) is -109.15104350802 795s Stats: nIt(DAVIDSON) = 1 795s Energy at sites (1, 2) is -109.15104350802 795s Stats: nIt(DAVIDSON) = 1 795s Energy at sites (2, 3) is -109.15104350802 795s Stats: nIt(DAVIDSON) = 1 795s Energy at sites (3, 4) is -109.15104350802 796s Stats: nIt(DAVIDSON) = 1 796s Energy at sites (4, 5) is -109.15104350802 796s Stats: nIt(DAVIDSON) = 1 796s Energy at sites (5, 6) is -109.15104350802 796s Stats: nIt(DAVIDSON) = 1 796s Energy at sites (6, 7) is -109.15104350802 796s Stats: nIt(DAVIDSON) = 1 796s Energy at sites (7, 8) is -109.15104350802 796s Stats: nIt(DAVIDSON) = 1 796s Energy at sites (8, 9) is -109.15104350802 796s Stats: nIt(DAVIDSON) = 1 796s Energy at sites (9, 10) is -109.15104350802 796s ****************************************************************** 796s *** Information on right sweep 0 of instruction 1: 796s *** Elapsed wall time = 0.246725 seconds 796s *** |--> S.join = 0.001333 seconds 796s *** |--> S.solve = 0.140267 seconds 796s *** |--> S.split = 0.004567 seconds 796s *** |--> Tensor update = 0.100219 seconds 796s *** |--> create = 0.015447 seconds 796s *** |--> destroy = 0.001441 seconds 796s *** |--> disk write = 0.011272 seconds 796s *** |--> disk read = 0.006473 seconds 796s *** |--> calc = 0.065562 seconds 796s *** Disk write bandwidth = 1681.86861881557 MB/s 796s *** Disk read bandwidth = 2928.32498183561 MB/s 796s *** Minimum energy = -109.15104350802 796s *** Maximum discarded weight = 0 796s *** Energy difference with respect to previous leftright sweep = 1.19086962513393e-11 796s ****************************************************************** 796s *** Information on completed instruction 1: 796s *** The reduced virtual dimension DSU(2) = 1000 796s *** The total number of reduced MPS variables = 42088 796s *** Minimum energy encountered during all instructions = -109.15104350802 796s *** Minimum energy encountered during the last sweep = -109.15104350802 796s *** Maximum discarded weight during the last sweep = 0 796s ****************************************************************** 796s ******************************************** 796s *** 2-RDM and Correlations calculation *** 796s ******************************************** 796s N(N-1) = 90 796s Double trace of DMRG 2-RDM = 90.0000000000001 796s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 796s NOON of irrep Ag = [ 1.98871063379332 , 1.97536197527372 , 0.00984591691596036 , 0.00470461411321528 ]. 796s NOON of irrep B2g = [ 0.0697523320095646 ]. 796s NOON of irrep B3g = [ 0.0697523320087702 ]. 796s NOON of irrep B1u = [ 1.97776169567394 , 0.0233211325780311 , 0.00720716792850074 , 0.00159956992518011 ]. 796s NOON of irrep B2u = [ 1.93599131489042 ]. 796s NOON of irrep B3u = [ 1.93599131488938 ]. 796s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463431751507 , 1.33874676671564 , 1.37978702855664 , 1.20421769517575 , 0.251356900696648 , 0.251356900693925 , 1.04222964930257 , 1.36623614093573 , 1.27404307509738 , 0.225830091954556 , 0.240067153224574 , 0.240067153227813 ]. 796s Idistance(0) = 8.93660203985493 796s Idistance(1) = 11.6738917561312 796s Idistance(2) = 19.8477327679845 796s *************************************************** 796s *** Timing information 2-RDM and Correlations *** 796s *************************************************** 796s *** Elapsed wall time = 0.292113 seconds 796s *** |--> MPS gauge change = 0.002066 seconds 796s *** |--> Diagram calc = 0.063586 seconds 796s *** |--> Tensor update = 0.225553 seconds 796s *** |--> create = 0.03617 seconds 796s *** |--> destroy = 0.003212 seconds 796s *** |--> disk write = 0.023939 seconds 796s *** |--> disk read = 0.015264 seconds 796s *** |--> calc = 0.146888 seconds 796s *** Disk write bandwidth = 1584.73478183645 MB/s 796s *** Disk read bandwidth = 2485.38822997791 MB/s 796s *************************************************** 796s Info on DMRG::operators rm call to system: 0 796s DMRGSCF::construct_gradient : Norm of the gradient = 3.98963664320713e-08 796s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 20 Davidson iterations. 796s DMRGSCF::augmentedHessianNR : Norm of the update = 1.03797969879126e-07 796s No file /tmp/CheMPS2_eri_temp.h5 found. 796s 796s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 796s Copyright (C) 2013-2021 Sebastian Wouters 796s 796s This program is free software; you can redistribute it and/or modify 796s it under the terms of the GNU General Public License as published by 796s the Free Software Foundation; either version 2 of the License, or 796s (at your option) any later version. 796s 796s This program is distributed in the hope that it will be useful, 796s but WITHOUT ANY WARRANTY; without even the implied warranty of 796s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 796s GNU General Public License for more details. 796s 796s You should have received a copy of the GNU General Public License along 796s with this program; if not, write to the Free Software Foundation, Inc., 796s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 796s 796s Stats: nIt(DAVIDSON) = 8 796s Energy at sites (10, 11) is -101.37597487501 796s Stats: nIt(DAVIDSON) = 12 796s Energy at sites (9, 10) is -102.007956369007 796s Stats: nIt(DAVIDSON) = 16 796s Energy at sites (8, 9) is -103.233269259465 796s Stats: nIt(DAVIDSON) = 18 796s Energy at sites (7, 8) is -106.400706055289 796s Stats: nIt(DAVIDSON) = 25 796s Energy at sites (6, 7) is -107.566582505293 798s Stats: nIt(DAVIDSON) = 36 798s Energy at sites (5, 6) is -109.151026186059 799s Stats: nIt(DAVIDSON) = 10 799s Energy at sites (4, 5) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (3, 4) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (2, 3) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (1, 2) is -109.151043508001 799s ****************************************************************** 799s *** Information on left sweep 0 of instruction 0: 799s *** Elapsed wall time = 2.828133 seconds 799s *** |--> S.join = 0.001346 seconds 799s *** |--> S.solve = 2.729912 seconds 799s *** |--> S.split = 0.004533 seconds 799s *** |--> Tensor update = 0.091878 seconds 799s *** |--> create = 0.016612 seconds 799s *** |--> destroy = 0.001712 seconds 799s *** |--> disk write = 0.013292 seconds 799s *** |--> disk read = 0.006934 seconds 799s *** |--> calc = 0.053303 seconds 799s *** Disk write bandwidth = 1426.04932345936 MB/s 799s *** Disk read bandwidth = 2734.06735957442 MB/s 799s *** Minimum energy = -109.151043508001 799s *** Maximum discarded weight = 0 799s ****************************************************************** 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (0, 1) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (1, 2) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (2, 3) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (3, 4) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (4, 5) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (5, 6) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (6, 7) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (7, 8) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (8, 9) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (9, 10) is -109.151043508001 799s ****************************************************************** 799s *** Information on right sweep 0 of instruction 0: 799s *** Elapsed wall time = 0.254324 seconds 799s *** |--> S.join = 0.001463 seconds 799s *** |--> S.solve = 0.141189 seconds 799s *** |--> S.split = 0.004508 seconds 799s *** |--> Tensor update = 0.106772 seconds 799s *** |--> create = 0.018703 seconds 799s *** |--> destroy = 0.001925 seconds 799s *** |--> disk write = 0.012592 seconds 799s *** |--> disk read = 0.00833 seconds 799s *** |--> calc = 0.065201 seconds 799s *** Disk write bandwidth = 1505.56091735142 MB/s 799s *** Disk read bandwidth = 2275.51591925833 MB/s 799s *** Minimum energy = -109.151043508001 799s *** Maximum discarded weight = 0 799s *** Energy difference with respect to previous leftright sweep = 109.151043508001 799s ****************************************************************** 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (10, 11) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (9, 10) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (8, 9) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (7, 8) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (6, 7) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (5, 6) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (4, 5) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (3, 4) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (2, 3) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (1, 2) is -109.151043508001 799s ****************************************************************** 799s *** Information on left sweep 1 of instruction 0: 799s *** Elapsed wall time = 0.231278 seconds 799s *** |--> S.join = 0.001438 seconds 799s *** |--> S.solve = 0.135691 seconds 799s *** |--> S.split = 0.004724 seconds 799s *** |--> Tensor update = 0.089001 seconds 799s *** |--> create = 0.017308 seconds 799s *** |--> destroy = 0.002057 seconds 799s *** |--> disk write = 0.012007 seconds 799s *** |--> disk read = 0.007116 seconds 799s *** |--> calc = 0.050486 seconds 799s *** Disk write bandwidth = 1578.66641187823 MB/s 799s *** Disk read bandwidth = 2664.14039787648 MB/s 799s *** Minimum energy = -109.151043508001 799s *** Maximum discarded weight = 0 799s ****************************************************************** 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (0, 1) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (1, 2) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (2, 3) is -109.151043508001 799s Stats: nIt(DAVIDSON) = 1 799s Energy at sites (3, 4) is -109.151043508001 800s Stats: nIt(DAVIDSON) = 1 800s Energy at sites (4, 5) is -109.151043508001 800s Stats: nIt(DAVIDSON) = 1 800s Energy at sites (5, 6) is -109.151043508001 800s Stats: nIt(DAVIDSON) = 1 800s Energy at sites (6, 7) is -109.151043508001 800s Stats: nIt(DAVIDSON) = 1 800s Energy at sites (7, 8) is -109.151043508001 800s Stats: nIt(DAVIDSON) = 1 800s Energy at sites (8, 9) is -109.151043508001 800s Stats: nIt(DAVIDSON) = 1 800s Energy at sites (9, 10) is -109.151043508001 800s ****************************************************************** 800s *** Information on right sweep 1 of instruction 0: 800s *** Elapsed wall time = 0.245392 seconds 800s *** |--> S.join = 0.001352 seconds 800s *** |--> S.solve = 0.135273 seconds 800s *** |--> S.split = 0.004826 seconds 800s *** |--> Tensor update = 0.103525 seconds 800s *** |--> create = 0.018384 seconds 800s *** |--> destroy = 0.002444 seconds 800s *** |--> disk write = 0.01212 seconds 800s *** |--> disk read = 0.007659 seconds 800s *** |--> calc = 0.062895 seconds 800s *** Disk write bandwidth = 1564.19332271362 MB/s 800s *** Disk read bandwidth = 2474.87238639795 MB/s 800s *** Minimum energy = -109.151043508001 800s *** Maximum discarded weight = 0 800s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 800s ****************************************************************** 800s *** Information on completed instruction 0: 800s *** The reduced virtual dimension DSU(2) = 500 800s *** The total number of reduced MPS variables = 42088 800s *** Minimum energy encountered during all instructions = -109.151043508001 800s *** Minimum energy encountered during the last sweep = -109.151043508001 800s *** Maximum discarded weight during the last sweep = 0 800s ****************************************************************** 800s Stats: nIt(DAVIDSON) = 6 800s Energy at sites (10, 11) is -109.151043508004 800s Stats: nIt(DAVIDSON) = 9 800s Energy at sites (9, 10) is -109.151043508013 800s Stats: nIt(DAVIDSON) = 9 800s Energy at sites (8, 9) is -109.151043508014 800s Stats: nIt(DAVIDSON) = 11 800s Energy at sites (7, 8) is -109.151043508015 800s Stats: nIt(DAVIDSON) = 15 800s Energy at sites (6, 7) is -109.151043508016 801s Stats: nIt(DAVIDSON) = 15 801s Energy at sites (5, 6) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 8 801s Energy at sites (4, 5) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (3, 4) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (2, 3) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (1, 2) is -109.15104350802 801s ****************************************************************** 801s *** Information on left sweep 0 of instruction 1: 801s *** Elapsed wall time = 1.371522 seconds 801s *** |--> S.join = 0.001384 seconds 801s *** |--> S.solve = 1.2789 seconds 801s *** |--> S.split = 0.00428 seconds 801s *** |--> Tensor update = 0.086601 seconds 801s *** |--> create = 0.016692 seconds 801s *** |--> destroy = 0.002364 seconds 801s *** |--> disk write = 0.01153 seconds 801s *** |--> disk read = 0.00733 seconds 801s *** |--> calc = 0.048666 seconds 801s *** Disk write bandwidth = 1643.97637531846 MB/s 801s *** Disk read bandwidth = 2586.36058271338 MB/s 801s *** Minimum energy = -109.15104350802 801s *** Maximum discarded weight = 0 801s ****************************************************************** 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (0, 1) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (1, 2) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (2, 3) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (3, 4) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (4, 5) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (5, 6) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (6, 7) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (7, 8) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (8, 9) is -109.15104350802 801s Stats: nIt(DAVIDSON) = 1 801s Energy at sites (9, 10) is -109.15104350802 801s ****************************************************************** 801s *** Information on right sweep 0 of instruction 1: 801s *** Elapsed wall time = 0.227199 seconds 801s *** |--> S.join = 0.001334 seconds 801s *** |--> S.solve = 0.128059 seconds 801s *** |--> S.split = 0.004172 seconds 801s *** |--> Tensor update = 0.093325 seconds 801s *** |--> create = 0.01681 seconds 801s *** |--> destroy = 0.002156 seconds 801s *** |--> disk write = 0.010931 seconds 801s *** |--> disk read = 0.00707 seconds 801s *** |--> calc = 0.056341 seconds 801s *** Disk write bandwidth = 1734.33565742284 MB/s 801s *** Disk read bandwidth = 2681.05340981922 MB/s 801s *** Minimum energy = -109.15104350802 801s *** Maximum discarded weight = 0 801s *** Energy difference with respect to previous leftright sweep = 1.90283344636555e-11 801s ****************************************************************** 801s *** Information on completed instruction 1: 801s *** The reduced virtual dimension DSU(2) = 1000 801s *** The total number of reduced MPS variables = 42088 801s *** Minimum energy encountered during all instructions = -109.15104350802 801s *** Minimum energy encountered during the last sweep = -109.15104350802 801s *** Maximum discarded weight during the last sweep = 0 801s ****************************************************************** 801s **************************************************** 801s *** 2-RDM, 3-RDM, and Correlations calculation *** 801s **************************************************** 801s N(N-1) = 90 801s Double trace of DMRG 2-RDM = 90.0000000000001 801s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 801s NOON of irrep Ag = [ 1.98871063379372 , 1.97536197527425 , 0.00984591691592004 , 0.00470461411320854 ]. 801s NOON of irrep B2g = [ 0.0697523320083055 ]. 801s NOON of irrep B3g = [ 0.0697523320075121 ]. 801s NOON of irrep B1u = [ 1.97776169567354 , 0.0233211325780912 , 0.00720716792837034 , 0.00159956992516145 ]. 801s NOON of irrep B2u = [ 1.93599131489149 ]. 801s NOON of irrep B3u = [ 1.93599131489045 ]. 802s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463431751686 , 1.33874676671611 , 1.37978702855587 , 1.20421769517084 , 0.251356900692712 , 0.251356900689991 , 1.04222964929926 , 1.36623614093626 , 1.27404307509769 , 0.225830091954701 , 0.240067153220975 , 0.240067153224216 ]. 802s Idistance(0) = 8.93660203983503 802s Idistance(1) = 11.6738917560803 802s Idistance(2) = 19.8477327677856 802s N(N-1)(N-2) = 720 802s Triple trace of DMRG 3-RDM = 720.000000000001 802s *********************************************************** 802s *** Timing information 2-RDM, 3-RDM, and Correlations *** 802s *********************************************************** 802s *** Elapsed wall time = 0.690691 seconds 802s *** |--> MPS gauge change = 0.001896 seconds 802s *** |--> Diagram calc = 0.227648 seconds 802s *** |--> Tensor update = 0.452523 seconds 802s *** |--> create = 0.0654830000000001 seconds 802s *** |--> destroy = 0.00958999999999999 seconds 802s *** |--> disk write = 0.024359 seconds 802s *** |--> disk read = 0.018167 seconds 802s *** |--> calc = 0.335427 seconds 802s *** Disk write bandwidth = 1557.41064667609 MB/s 802s *** Disk read bandwidth = 2088.23503838734 MB/s 802s *********************************************************** 803s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 1.192323 seconds. 803s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 804s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 1.171302 seconds. 804s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 806s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 1.168073 seconds. 806s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 807s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 1.182402 seconds. 807s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 808s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 1.203792 seconds. 808s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 809s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 1.168209 seconds. 809s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 810s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 1.184058 seconds. 810s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 811s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 1.151014 seconds. 811s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 813s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 1.200558 seconds. 813s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 814s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 1.160172 seconds. 814s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 815s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 1.164216 seconds. 815s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 816s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 1.162796 seconds. 816s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 816s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 817s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 817s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 1.15603 seconds. 817s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 817s DMRG::solve_fock : Accuracy = 0 818s DMRG::solve_fock : Accuracy = 0 819s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 1.159378 seconds. 819s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 819s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 819s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 820s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 1.164356 seconds. 820s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 820s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 820s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 821s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 1.250766 seconds. 821s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 821s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 822s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 822s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 1.263984 seconds. 822s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 822s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 823s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 823s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 1.184511 seconds. 823s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 823s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 824s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 825s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 1.196982 seconds. 825s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 825s DMRG::solve_fock : Accuracy = 7.49400541621981e-16 825s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 826s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 1.268218 seconds. 826s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 826s DMRG::solve_fock : Accuracy = 3.33066907387547e-15 827s DMRG::solve_fock : Accuracy = 1.38777878078145e-16 827s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 1.296772 seconds. 827s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 827s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 828s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 828s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 1.251256 seconds. 828s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 828s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 829s DMRG::solve_fock : Accuracy = 5.55111512312578e-17 830s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 1.264788 seconds. 830s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 830s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 830s DMRG::solve_fock : Accuracy = 0 831s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 1.219994 seconds. 831s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 831s Info on DMRG::operators rm call to system: 0 831s CASPT2 : Deviation from pseudocanonical = 3.11380831012821 831s No file /tmp/CheMPS2_eri_temp.h5 found. 831s CASPT2 : Deviation from pseudocanonical = 3.93222700545144e-15 831s CASPT2 : Old size V_SD space = 7826 831s CASPT2 : Wall time tensors = 0.245196 seconds 833s CASPT2 : New size V_SD space = 7766 833s CASPT2 : Wall time diag(ovlp) = 1.355092 seconds 833s CASPT2 : Solution algorithm = Davidson 833s CASPT2 : Minimum(diagonal) = 1.24525740103334 833s CASPT2 : Number of iterations = 13 833s CASPT2 : Residual norm = 3.55077280320476e-11 833s CASPT2 : Reference weight = 0.971378386014194 833s CASPT2 : Wall time solution = 0.045587 seconds 833s CASPT2 : E2 [DIAGONAL] = -0.116186995101499 833s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484083656 833s CASPT2 : E2 [VARIATIONAL] = -0.116979484083664 833s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992104 833s Info on system( rm CheMPS2_DIIS.h5 ) = 0 833s 833s autopkgtest [19:35:18]: test bintest: -----------------------] 834s bintest PASS 834s autopkgtest [19:35:19]: test bintest: - - - - - - - - - - results - - - - - - - - - - 834s autopkgtest [19:35:19]: @@@@@@@@@@@@@@@@@@@@ summary 834s libtest FAIL non-zero exit status 1 834s pytest PASS 834s bintest PASS