0s autopkgtest [12:48:31]: starting date and time: 2026-02-10 12:48:31+0000 0s autopkgtest [12:48:31]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [12:48:31]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.mc7tuncr/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-s390x --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@sto01-s390x-9.secgroup --name adt-resolute-s390x-chemps2-20260210-113903-juju-7f2275-prod-proposed-migration-environment-20-32ac6402-1bd0-4553-a25a-fe83b7a0ed92 --image adt/ubuntu-resolute-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-autopkgtest-workers-s390x -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-s390x-chemps2-20260210-113903-juju-7f2275-prod-proposed-migration-environment-20-32ac6402-1bd0-4553-a25a-fe83b7a0ed92 from image adt/ubuntu-resolute-s390x-server-20260210.img (UUID 6b7378ab-57e8-4ce9-99f5-fc485e5dec1f)... 88s autopkgtest [12:49:59]: testbed dpkg architecture: s390x 88s autopkgtest [12:49:59]: testbed apt version: 3.1.15 89s autopkgtest [12:50:00]: @@@@@@@@@@@@@@@@@@@@ test bed setup 89s autopkgtest [12:50:00]: testbed release detected to be: None 90s autopkgtest [12:50:01]: updating testbed package index (apt update) 90s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [124 kB] 90s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 90s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 90s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 91s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [31.9 kB] 91s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [179 kB] 91s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [1735 kB] 91s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x Packages [252 kB] 91s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/universe s390x Packages [1566 kB] 91s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse s390x Packages [8828 B] 93s Fetched 3898 kB in 2s (1597 kB/s) 97s Reading package lists... 99s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 99s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 99s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 99s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 104s Reading package lists... 105s Reading package lists... 106s Building dependency tree... 106s Reading state information... 107s Calculating upgrade... 108s The following packages will be upgraded: 108s libbrotli1 ubuntu-kernel-accessories ubuntu-standard 108s 3 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 108s Need to get 403 kB of archives. 108s After this operation, 4096 B disk space will be freed. 108s Get:1 http://ftpmaster.internal/ubuntu resolute/main s390x ubuntu-standard s390x 1.565 [13.3 kB] 108s Get:2 http://ftpmaster.internal/ubuntu resolute/main s390x libbrotli1 s390x 1.2.0-3 [377 kB] 108s Get:3 http://ftpmaster.internal/ubuntu resolute/main s390x ubuntu-kernel-accessories s390x 1.565 [13.1 kB] 110s dpkg-preconfigure: unable to re-open stdin: No such file or directory 110s Fetched 403 kB in 0s (4957 kB/s) 111s (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 ... 88760 files and directories currently installed.) 111s Preparing to unpack .../ubuntu-standard_1.565_s390x.deb ... 111s Unpacking ubuntu-standard (1.565) over (1.564) ... 111s Preparing to unpack .../libbrotli1_1.2.0-3_s390x.deb ... 111s Unpacking libbrotli1:s390x (1.2.0-3) over (1.1.0-2build6) ... 111s Preparing to unpack .../ubuntu-kernel-accessories_1.565_s390x.deb ... 111s Unpacking ubuntu-kernel-accessories (1.565) over (1.564) ... 111s Setting up ubuntu-kernel-accessories (1.565) ... 112s Setting up libbrotli1:s390x (1.2.0-3) ... 112s Setting up ubuntu-standard (1.565) ... 112s Processing triggers for libc-bin (2.42-2ubuntu4) ... 114s autopkgtest [12:50:25]: upgrading testbed (apt dist-upgrade and autopurge) 114s Reading package lists... 114s Building dependency tree... 114s Reading state information... 115s Calculating upgrade... 116s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 117s Reading package lists... 117s Building dependency tree... 117s Reading state information... 117s Solving dependencies... 119s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 122s autopkgtest [12:50:33]: testbed running kernel: Linux 6.19.0-3-generic #3-Ubuntu SMP Fri Jan 23 19:02:49 UTC 2026 122s autopkgtest [12:50:33]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 130s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (dsc) [2244 B] 130s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (tar) [1250 kB] 130s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (diff) [15.8 kB] 130s gpgv: Signature made Fri Nov 14 17:32:49 2025 UTC 130s gpgv: using RSA key D54C3BFAFFB042DE382DA5D741CE7F0B9F1B8B32 130s gpgv: Can't check signature: No public key 130s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-5.dsc: no acceptable signature found 131s autopkgtest [12:50:42]: testing package chemps2 version 1.8.12-5 131s autopkgtest [12:50:42]: build not needed 132s autopkgtest [12:50:43]: test libtest: preparing testbed 133s Reading package lists... 134s Building dependency tree... 134s Reading state information... 135s Solving dependencies... 136s The following NEW packages will be installed: 136s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-s390x-linux-gnu 136s cpp-s390x-linux-gnu g++ g++-15 g++-15-s390x-linux-gnu g++-s390x-linux-gnu 136s gcc gcc-15 gcc-15-s390x-linux-gnu gcc-s390x-linux-gnu hdf5-helpers 136s krb5-multidev libaec-dev libaec0 libasan8 libblas3 libbrotli-dev 136s libc-dev-bin libc6-dev libcc1-0 libchemps2-3t64 libchemps2-dev libcrypt-dev 136s libcurl4-openssl-dev libevent-2.1-7t64 libgcc-15-dev libgfortran5 libgmp-dev 136s libgmpxx4ldbl libgnutls-dane0t64 libgnutls-openssl27t64 libgnutls28-dev 136s libgomp1 libgssrpc4t64 libhdf5-310 libhdf5-cpp-310 libhdf5-dev 136s libhdf5-fortran-310 libhdf5-hl-310 libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 136s libidn2-dev libisl23 libitm1 libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev 136s libjpeg8 libjpeg8-dev libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 136s libkdb5-10t64 libkrb5-dev liblapack3 libldap-dev liblsan0 libmpc3 136s libnghttp2-dev libp11-kit-dev libpkgconf3 libpsl-dev librhash1 librtmp-dev 136s libssh2-1-dev libssl-dev libstdc++-15-dev libsz2 libtasn1-6-dev libtsan2 136s libubsan1 libunbound8 libzstd-dev linux-libc-dev nettle-dev pkgconf 136s pkgconf-bin python3-all python3-chemps2 python3-numpy python3-numpy-dev 136s python3.14 python3.14-minimal rpcsvc-proto zlib1g-dev 136s 0 upgraded, 91 newly installed, 0 to remove and 0 not upgraded. 136s Need to get 106 MB of archives. 136s After this operation, 382 MB of additional disk space will be used. 136s Get:1 http://ftpmaster.internal/ubuntu resolute/main s390x python3-numpy-dev s390x 1:2.3.5+ds-3 [146 kB] 136s Get:2 http://ftpmaster.internal/ubuntu resolute/main s390x libblas3 s390x 3.12.1-7ubuntu1 [255 kB] 136s Get:3 http://ftpmaster.internal/ubuntu resolute/main s390x libgfortran5 s390x 16-20260208-1ubuntu1 [613 kB] 136s Get:4 http://ftpmaster.internal/ubuntu resolute/main s390x liblapack3 s390x 3.12.1-7ubuntu1 [2983 kB] 136s Get:5 http://ftpmaster.internal/ubuntu resolute/main s390x python3-numpy s390x 1:2.3.5+ds-3 [5305 kB] 136s Get:6 http://ftpmaster.internal/ubuntu resolute/main s390x python3.14-minimal s390x 3.14.2-1 [2510 kB] 137s Get:7 http://ftpmaster.internal/ubuntu resolute/main s390x libgomp1 s390x 16-20260208-1ubuntu1 [160 kB] 137s Get:8 http://ftpmaster.internal/ubuntu resolute/universe s390x libsz2 s390x 1.1.5-1 [21.3 kB] 137s Get:9 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-310 s390x 1.14.6+repack-2 [1473 kB] 137s Get:10 http://ftpmaster.internal/ubuntu resolute/universe s390x libchemps2-3t64 s390x 1.8.12-5 [657 kB] 137s Get:11 http://ftpmaster.internal/ubuntu resolute/universe s390x chemps2 s390x 1.8.12-5 [26.3 kB] 137s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x cmake-data all 4.2.3-1ubuntu1 [2584 kB] 137s Get:13 http://ftpmaster.internal/ubuntu resolute/main s390x libjsoncpp26 s390x 1.9.6-5 [79.9 kB] 137s Get:14 http://ftpmaster.internal/ubuntu resolute/main s390x librhash1 s390x 1.4.6-1.1 [136 kB] 137s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x cmake s390x 4.2.3-1ubuntu1 [14.0 MB] 137s Get:16 http://ftpmaster.internal/ubuntu resolute/main s390x libisl23 s390x 0.27-1build1 [702 kB] 137s Get:17 http://ftpmaster.internal/ubuntu resolute/main s390x libmpc3 s390x 1.3.1-2 [57.4 kB] 137s Get:18 http://ftpmaster.internal/ubuntu resolute/main s390x cpp-15-s390x-linux-gnu s390x 15.2.0-12ubuntu1 [10.2 MB] 137s Get:19 http://ftpmaster.internal/ubuntu resolute/main s390x cpp-15 s390x 15.2.0-12ubuntu1 [1028 B] 137s Get:20 http://ftpmaster.internal/ubuntu resolute/main s390x cpp-s390x-linux-gnu s390x 4:15.2.0-4ubuntu1 [5746 B] 137s Get:21 http://ftpmaster.internal/ubuntu resolute/main s390x cpp s390x 4:15.2.0-4ubuntu1 [22.4 kB] 137s Get:22 http://ftpmaster.internal/ubuntu resolute/main s390x libcc1-0 s390x 16-20260208-1ubuntu1 [52.4 kB] 137s Get:23 http://ftpmaster.internal/ubuntu resolute/main s390x libitm1 s390x 16-20260208-1ubuntu1 [31.0 kB] 137s Get:24 http://ftpmaster.internal/ubuntu resolute/main s390x libasan8 s390x 16-20260208-1ubuntu1 [3134 kB] 137s Get:25 http://ftpmaster.internal/ubuntu resolute/main s390x liblsan0 s390x 16-20260208-1ubuntu1 [1372 kB] 137s Get:26 http://ftpmaster.internal/ubuntu resolute/main s390x libtsan2 s390x 16-20260208-1ubuntu1 [2731 kB] 138s Get:27 http://ftpmaster.internal/ubuntu resolute/main s390x libubsan1 s390x 16-20260208-1ubuntu1 [1225 kB] 138s Get:28 http://ftpmaster.internal/ubuntu resolute/main s390x libgcc-15-dev s390x 15.2.0-12ubuntu1 [1294 kB] 138s Get:29 http://ftpmaster.internal/ubuntu resolute/main s390x gcc-15-s390x-linux-gnu s390x 15.2.0-12ubuntu1 [19.9 MB] 138s Get:30 http://ftpmaster.internal/ubuntu resolute/main s390x gcc-15 s390x 15.2.0-12ubuntu1 [519 kB] 138s Get:31 http://ftpmaster.internal/ubuntu resolute/main s390x gcc-s390x-linux-gnu s390x 4:15.2.0-4ubuntu1 [1208 B] 138s Get:32 http://ftpmaster.internal/ubuntu resolute/main s390x gcc s390x 4:15.2.0-4ubuntu1 [5018 B] 138s Get:33 http://ftpmaster.internal/ubuntu resolute/main s390x libc-dev-bin s390x 2.42-2ubuntu4 [22.9 kB] 138s Get:34 http://ftpmaster.internal/ubuntu resolute/main s390x linux-libc-dev s390x 6.19.0-3.3 [1839 kB] 138s Get:35 http://ftpmaster.internal/ubuntu resolute/main s390x libcrypt-dev s390x 1:4.5.1-1 [127 kB] 138s Get:36 http://ftpmaster.internal/ubuntu resolute/main s390x rpcsvc-proto s390x 1.4.3-1build1 [67.1 kB] 138s Get:37 http://ftpmaster.internal/ubuntu resolute/main s390x libc6-dev s390x 2.42-2ubuntu4 [1696 kB] 138s Get:38 http://ftpmaster.internal/ubuntu resolute/main s390x libstdc++-15-dev s390x 15.2.0-12ubuntu1 [2660 kB] 139s Get:39 http://ftpmaster.internal/ubuntu resolute/main s390x g++-15-s390x-linux-gnu s390x 15.2.0-12ubuntu1 [11.7 MB] 139s Get:40 http://ftpmaster.internal/ubuntu resolute/main s390x g++-15 s390x 15.2.0-12ubuntu1 [25.3 kB] 139s Get:41 http://ftpmaster.internal/ubuntu resolute/main s390x g++-s390x-linux-gnu s390x 4:15.2.0-4ubuntu1 [956 B] 139s Get:42 http://ftpmaster.internal/ubuntu resolute/main s390x g++ s390x 4:15.2.0-4ubuntu1 [1078 B] 139s Get:43 http://ftpmaster.internal/ubuntu resolute/universe s390x hdf5-helpers s390x 1.14.6+repack-2 [17.3 kB] 139s Get:44 http://ftpmaster.internal/ubuntu resolute/main s390x comerr-dev s390x 2.1-1.47.2-3ubuntu2 [44.8 kB] 139s Get:45 http://ftpmaster.internal/ubuntu resolute/main s390x libgssrpc4t64 s390x 1.22.1-2 [58.7 kB] 139s Get:46 http://ftpmaster.internal/ubuntu resolute/main s390x libkadm5clnt-mit12 s390x 1.22.1-2 [40.8 kB] 139s Get:47 http://ftpmaster.internal/ubuntu resolute/main s390x libkdb5-10t64 s390x 1.22.1-2 [42.5 kB] 139s Get:48 http://ftpmaster.internal/ubuntu resolute/main s390x libkadm5srv-mit12 s390x 1.22.1-2 [55.7 kB] 139s Get:49 http://ftpmaster.internal/ubuntu resolute/main s390x krb5-multidev s390x 1.22.1-2 [126 kB] 139s Get:50 http://ftpmaster.internal/ubuntu resolute/universe s390x libaec0 s390x 1.1.5-1 [25.8 kB] 139s Get:51 http://ftpmaster.internal/ubuntu resolute/main s390x libbrotli-dev s390x 1.2.0-3 [393 kB] 139s Get:52 http://ftpmaster.internal/ubuntu resolute/universe s390x libchemps2-dev s390x 1.8.12-5 [718 kB] 139s Get:53 http://ftpmaster.internal/ubuntu resolute/main s390x libidn2-dev s390x 2.3.8-4build1 [122 kB] 139s Get:54 http://ftpmaster.internal/ubuntu resolute/main s390x libkrb5-dev s390x 1.22.1-2 [11.9 kB] 139s Get:55 http://ftpmaster.internal/ubuntu resolute/main s390x libldap-dev s390x 2.6.10+dfsg-1ubuntu5 [314 kB] 139s Get:56 http://ftpmaster.internal/ubuntu resolute/main s390x libpkgconf3 s390x 1.8.1-4build1 [31.3 kB] 139s Get:57 http://ftpmaster.internal/ubuntu resolute/main s390x pkgconf-bin s390x 1.8.1-4build1 [21.8 kB] 139s Get:58 http://ftpmaster.internal/ubuntu resolute/main s390x pkgconf s390x 1.8.1-4build1 [16.8 kB] 139s Get:59 http://ftpmaster.internal/ubuntu resolute/main s390x libnghttp2-dev s390x 1.64.0-1.1ubuntu1 [121 kB] 139s Get:60 http://ftpmaster.internal/ubuntu resolute/main s390x libpsl-dev s390x 0.21.2-1.1build2 [79.2 kB] 139s Get:61 http://ftpmaster.internal/ubuntu resolute/main s390x libgmpxx4ldbl s390x 2:6.3.0+dfsg-5ubuntu1 [10.1 kB] 139s Get:62 http://ftpmaster.internal/ubuntu resolute/main s390x libgmp-dev s390x 2:6.3.0+dfsg-5ubuntu1 [423 kB] 139s Get:63 http://ftpmaster.internal/ubuntu resolute/main s390x libevent-2.1-7t64 s390x 2.1.12-stable-10build2 [144 kB] 139s Get:64 http://ftpmaster.internal/ubuntu resolute/main s390x libunbound8 s390x 1.24.2-1ubuntu1 [464 kB] 139s Get:65 http://ftpmaster.internal/ubuntu resolute/main s390x libgnutls-dane0t64 s390x 3.8.10-3ubuntu1 [24.6 kB] 139s Get:66 http://ftpmaster.internal/ubuntu resolute/main s390x libgnutls-openssl27t64 s390x 3.8.10-3ubuntu1 [24.7 kB] 139s Get:67 http://ftpmaster.internal/ubuntu resolute/main s390x libp11-kit-dev s390x 0.25.10-1 [29.3 kB] 139s Get:68 http://ftpmaster.internal/ubuntu resolute/main s390x libtasn1-6-dev s390x 4.21.0-2 [94.8 kB] 139s Get:69 http://ftpmaster.internal/ubuntu resolute/main s390x nettle-dev s390x 3.10.2-1 [1196 kB] 139s Get:70 http://ftpmaster.internal/ubuntu resolute/main s390x libgnutls28-dev s390x 3.8.10-3ubuntu1 [1026 kB] 139s Get:71 http://ftpmaster.internal/ubuntu resolute/main s390x zlib1g-dev s390x 1:1.3.dfsg+really1.3.1-1ubuntu2 [897 kB] 139s Get:72 http://ftpmaster.internal/ubuntu resolute/main s390x librtmp-dev s390x 2.4+20151223.gitfa8646d.1-3 [69.2 kB] 139s Get:73 http://ftpmaster.internal/ubuntu resolute/main s390x libssl-dev s390x 3.5.3-1ubuntu2 [2601 kB] 139s Get:74 http://ftpmaster.internal/ubuntu resolute/main s390x libssh2-1-dev s390x 1.11.1-1build1 [286 kB] 139s Get:75 http://ftpmaster.internal/ubuntu resolute/main s390x libzstd-dev s390x 1.5.7+dfsg-3 [414 kB] 139s Get:76 http://ftpmaster.internal/ubuntu resolute/main s390x libcurl4-openssl-dev s390x 8.18.0-1ubuntu1 [550 kB] 139s Get:77 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-cpp-310 s390x 1.14.6+repack-2 [117 kB] 139s Get:78 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-fortran-310 s390x 1.14.6+repack-2 [115 kB] 139s Get:79 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-hl-310 s390x 1.14.6+repack-2 [60.9 kB] 139s Get:80 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-hl-fortran-310 s390x 1.14.6+repack-2 [32.3 kB] 139s Get:81 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-hl-cpp-310 s390x 1.14.6+repack-2 [11.7 kB] 139s Get:82 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg-turbo8 s390x 2.1.5-4ubuntu3 [156 kB] 139s Get:83 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg-turbo8-dev s390x 2.1.5-4ubuntu3 [290 kB] 139s Get:84 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg8 s390x 8c-2ubuntu12 [2144 B] 139s Get:85 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg8-dev s390x 8c-2ubuntu12 [1482 B] 139s Get:86 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg-dev s390x 8c-2ubuntu12 [1482 B] 139s Get:87 http://ftpmaster.internal/ubuntu resolute/universe s390x libaec-dev s390x 1.1.5-1 [26.9 kB] 139s Get:88 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-dev s390x 1.14.6+repack-2 [3396 kB] 139s Get:89 http://ftpmaster.internal/ubuntu resolute/main s390x python3.14 s390x 3.14.2-1 [816 kB] 139s Get:90 http://ftpmaster.internal/ubuntu resolute/main s390x python3-all s390x 3.13.9-3 [890 B] 139s Get:91 http://ftpmaster.internal/ubuntu resolute/universe s390x python3-chemps2 s390x 1.8.12-5 [105 kB] 141s Fetched 106 MB in 3s (31.2 MB/s) 141s Selecting previously unselected package python3-numpy-dev:s390x. 141s (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 ... 88760 files and directories currently installed.) 141s Preparing to unpack .../00-python3-numpy-dev_1%3a2.3.5+ds-3_s390x.deb ... 141s Unpacking python3-numpy-dev:s390x (1:2.3.5+ds-3) ... 141s Selecting previously unselected package libblas3:s390x. 141s Preparing to unpack .../01-libblas3_3.12.1-7ubuntu1_s390x.deb ... 141s Unpacking libblas3:s390x (3.12.1-7ubuntu1) ... 142s Selecting previously unselected package libgfortran5:s390x. 142s Preparing to unpack .../02-libgfortran5_16-20260208-1ubuntu1_s390x.deb ... 142s Unpacking libgfortran5:s390x (16-20260208-1ubuntu1) ... 142s Selecting previously unselected package liblapack3:s390x. 142s Preparing to unpack .../03-liblapack3_3.12.1-7ubuntu1_s390x.deb ... 142s Unpacking liblapack3:s390x (3.12.1-7ubuntu1) ... 142s Selecting previously unselected package python3-numpy. 142s Preparing to unpack .../04-python3-numpy_1%3a2.3.5+ds-3_s390x.deb ... 142s Unpacking python3-numpy (1:2.3.5+ds-3) ... 143s Selecting previously unselected package python3.14-minimal. 143s Preparing to unpack .../05-python3.14-minimal_3.14.2-1_s390x.deb ... 143s Unpacking python3.14-minimal (3.14.2-1) ... 143s Selecting previously unselected package libgomp1:s390x. 143s Preparing to unpack .../06-libgomp1_16-20260208-1ubuntu1_s390x.deb ... 143s Unpacking libgomp1:s390x (16-20260208-1ubuntu1) ... 144s Selecting previously unselected package libsz2:s390x. 144s Preparing to unpack .../07-libsz2_1.1.5-1_s390x.deb ... 144s Unpacking libsz2:s390x (1.1.5-1) ... 144s Selecting previously unselected package libhdf5-310:s390x. 144s Preparing to unpack .../08-libhdf5-310_1.14.6+repack-2_s390x.deb ... 144s Unpacking libhdf5-310:s390x (1.14.6+repack-2) ... 144s Selecting previously unselected package libchemps2-3t64:s390x. 144s Preparing to unpack .../09-libchemps2-3t64_1.8.12-5_s390x.deb ... 144s Unpacking libchemps2-3t64:s390x (1.8.12-5) ... 144s Selecting previously unselected package chemps2. 144s Preparing to unpack .../10-chemps2_1.8.12-5_s390x.deb ... 144s Unpacking chemps2 (1.8.12-5) ... 144s Selecting previously unselected package cmake-data. 144s Preparing to unpack .../11-cmake-data_4.2.3-1ubuntu1_all.deb ... 144s Unpacking cmake-data (4.2.3-1ubuntu1) ... 145s Selecting previously unselected package libjsoncpp26:s390x. 145s Preparing to unpack .../12-libjsoncpp26_1.9.6-5_s390x.deb ... 145s Unpacking libjsoncpp26:s390x (1.9.6-5) ... 145s Selecting previously unselected package librhash1:s390x. 145s Preparing to unpack .../13-librhash1_1.4.6-1.1_s390x.deb ... 145s Unpacking librhash1:s390x (1.4.6-1.1) ... 146s Selecting previously unselected package cmake. 146s Preparing to unpack .../14-cmake_4.2.3-1ubuntu1_s390x.deb ... 146s Unpacking cmake (4.2.3-1ubuntu1) ... 147s Selecting previously unselected package libisl23:s390x. 147s Preparing to unpack .../15-libisl23_0.27-1build1_s390x.deb ... 147s Unpacking libisl23:s390x (0.27-1build1) ... 147s Selecting previously unselected package libmpc3:s390x. 147s Preparing to unpack .../16-libmpc3_1.3.1-2_s390x.deb ... 147s Unpacking libmpc3:s390x (1.3.1-2) ... 147s Selecting previously unselected package cpp-15-s390x-linux-gnu. 147s Preparing to unpack .../17-cpp-15-s390x-linux-gnu_15.2.0-12ubuntu1_s390x.deb ... 147s Unpacking cpp-15-s390x-linux-gnu (15.2.0-12ubuntu1) ... 149s Selecting previously unselected package cpp-15. 149s Preparing to unpack .../18-cpp-15_15.2.0-12ubuntu1_s390x.deb ... 149s Unpacking cpp-15 (15.2.0-12ubuntu1) ... 149s Selecting previously unselected package cpp-s390x-linux-gnu. 149s Preparing to unpack .../19-cpp-s390x-linux-gnu_4%3a15.2.0-4ubuntu1_s390x.deb ... 149s Unpacking cpp-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 149s Selecting previously unselected package cpp. 149s Preparing to unpack .../20-cpp_4%3a15.2.0-4ubuntu1_s390x.deb ... 149s Unpacking cpp (4:15.2.0-4ubuntu1) ... 149s Selecting previously unselected package libcc1-0:s390x. 149s Preparing to unpack .../21-libcc1-0_16-20260208-1ubuntu1_s390x.deb ... 149s Unpacking libcc1-0:s390x (16-20260208-1ubuntu1) ... 149s Selecting previously unselected package libitm1:s390x. 149s Preparing to unpack .../22-libitm1_16-20260208-1ubuntu1_s390x.deb ... 149s Unpacking libitm1:s390x (16-20260208-1ubuntu1) ... 149s Selecting previously unselected package libasan8:s390x. 149s Preparing to unpack .../23-libasan8_16-20260208-1ubuntu1_s390x.deb ... 149s Unpacking libasan8:s390x (16-20260208-1ubuntu1) ... 149s Selecting previously unselected package liblsan0:s390x. 149s Preparing to unpack .../24-liblsan0_16-20260208-1ubuntu1_s390x.deb ... 149s Unpacking liblsan0:s390x (16-20260208-1ubuntu1) ... 150s Selecting previously unselected package libtsan2:s390x. 150s Preparing to unpack .../25-libtsan2_16-20260208-1ubuntu1_s390x.deb ... 150s Unpacking libtsan2:s390x (16-20260208-1ubuntu1) ... 150s Selecting previously unselected package libubsan1:s390x. 150s Preparing to unpack .../26-libubsan1_16-20260208-1ubuntu1_s390x.deb ... 150s Unpacking libubsan1:s390x (16-20260208-1ubuntu1) ... 151s Selecting previously unselected package libgcc-15-dev:s390x. 151s Preparing to unpack .../27-libgcc-15-dev_15.2.0-12ubuntu1_s390x.deb ... 151s Unpacking libgcc-15-dev:s390x (15.2.0-12ubuntu1) ... 151s Selecting previously unselected package gcc-15-s390x-linux-gnu. 151s Preparing to unpack .../28-gcc-15-s390x-linux-gnu_15.2.0-12ubuntu1_s390x.deb ... 151s Unpacking gcc-15-s390x-linux-gnu (15.2.0-12ubuntu1) ... 153s Selecting previously unselected package gcc-15. 153s Preparing to unpack .../29-gcc-15_15.2.0-12ubuntu1_s390x.deb ... 153s Unpacking gcc-15 (15.2.0-12ubuntu1) ... 153s Selecting previously unselected package gcc-s390x-linux-gnu. 153s Preparing to unpack .../30-gcc-s390x-linux-gnu_4%3a15.2.0-4ubuntu1_s390x.deb ... 153s Unpacking gcc-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 153s Selecting previously unselected package gcc. 153s Preparing to unpack .../31-gcc_4%3a15.2.0-4ubuntu1_s390x.deb ... 153s Unpacking gcc (4:15.2.0-4ubuntu1) ... 153s Selecting previously unselected package libc-dev-bin. 153s Preparing to unpack .../32-libc-dev-bin_2.42-2ubuntu4_s390x.deb ... 153s Unpacking libc-dev-bin (2.42-2ubuntu4) ... 153s Selecting previously unselected package linux-libc-dev:s390x. 153s Preparing to unpack .../33-linux-libc-dev_6.19.0-3.3_s390x.deb ... 153s Unpacking linux-libc-dev:s390x (6.19.0-3.3) ... 154s Selecting previously unselected package libcrypt-dev:s390x. 154s Preparing to unpack .../34-libcrypt-dev_1%3a4.5.1-1_s390x.deb ... 154s Unpacking libcrypt-dev:s390x (1:4.5.1-1) ... 154s Selecting previously unselected package rpcsvc-proto. 154s Preparing to unpack .../35-rpcsvc-proto_1.4.3-1build1_s390x.deb ... 154s Unpacking rpcsvc-proto (1.4.3-1build1) ... 154s Selecting previously unselected package libc6-dev:s390x. 154s Preparing to unpack .../36-libc6-dev_2.42-2ubuntu4_s390x.deb ... 154s Unpacking libc6-dev:s390x (2.42-2ubuntu4) ... 154s Selecting previously unselected package libstdc++-15-dev:s390x. 155s Preparing to unpack .../37-libstdc++-15-dev_15.2.0-12ubuntu1_s390x.deb ... 155s Unpacking libstdc++-15-dev:s390x (15.2.0-12ubuntu1) ... 156s Selecting previously unselected package g++-15-s390x-linux-gnu. 156s Preparing to unpack .../38-g++-15-s390x-linux-gnu_15.2.0-12ubuntu1_s390x.deb ... 156s Unpacking g++-15-s390x-linux-gnu (15.2.0-12ubuntu1) ... 157s Selecting previously unselected package g++-15. 157s Preparing to unpack .../39-g++-15_15.2.0-12ubuntu1_s390x.deb ... 157s Unpacking g++-15 (15.2.0-12ubuntu1) ... 157s Selecting previously unselected package g++-s390x-linux-gnu. 157s Preparing to unpack .../40-g++-s390x-linux-gnu_4%3a15.2.0-4ubuntu1_s390x.deb ... 157s Unpacking g++-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 157s Selecting previously unselected package g++. 157s Preparing to unpack .../41-g++_4%3a15.2.0-4ubuntu1_s390x.deb ... 157s Unpacking g++ (4:15.2.0-4ubuntu1) ... 157s Selecting previously unselected package hdf5-helpers. 157s Preparing to unpack .../42-hdf5-helpers_1.14.6+repack-2_s390x.deb ... 157s Unpacking hdf5-helpers (1.14.6+repack-2) ... 157s Selecting previously unselected package comerr-dev:s390x. 157s Preparing to unpack .../43-comerr-dev_2.1-1.47.2-3ubuntu2_s390x.deb ... 157s Unpacking comerr-dev:s390x (2.1-1.47.2-3ubuntu2) ... 157s Selecting previously unselected package libgssrpc4t64:s390x. 157s Preparing to unpack .../44-libgssrpc4t64_1.22.1-2_s390x.deb ... 157s Unpacking libgssrpc4t64:s390x (1.22.1-2) ... 157s Selecting previously unselected package libkadm5clnt-mit12:s390x. 157s Preparing to unpack .../45-libkadm5clnt-mit12_1.22.1-2_s390x.deb ... 157s Unpacking libkadm5clnt-mit12:s390x (1.22.1-2) ... 157s Selecting previously unselected package libkdb5-10t64:s390x. 157s Preparing to unpack .../46-libkdb5-10t64_1.22.1-2_s390x.deb ... 157s Unpacking libkdb5-10t64:s390x (1.22.1-2) ... 157s Selecting previously unselected package libkadm5srv-mit12:s390x. 157s Preparing to unpack .../47-libkadm5srv-mit12_1.22.1-2_s390x.deb ... 157s Unpacking libkadm5srv-mit12:s390x (1.22.1-2) ... 157s Selecting previously unselected package krb5-multidev:s390x. 157s Preparing to unpack .../48-krb5-multidev_1.22.1-2_s390x.deb ... 157s Unpacking krb5-multidev:s390x (1.22.1-2) ... 158s Selecting previously unselected package libaec0:s390x. 158s Preparing to unpack .../49-libaec0_1.1.5-1_s390x.deb ... 158s Unpacking libaec0:s390x (1.1.5-1) ... 158s Selecting previously unselected package libbrotli-dev:s390x. 158s Preparing to unpack .../50-libbrotli-dev_1.2.0-3_s390x.deb ... 158s Unpacking libbrotli-dev:s390x (1.2.0-3) ... 158s Selecting previously unselected package libchemps2-dev. 158s Preparing to unpack .../51-libchemps2-dev_1.8.12-5_s390x.deb ... 158s Unpacking libchemps2-dev (1.8.12-5) ... 158s Selecting previously unselected package libidn2-dev:s390x. 158s Preparing to unpack .../52-libidn2-dev_2.3.8-4build1_s390x.deb ... 158s Unpacking libidn2-dev:s390x (2.3.8-4build1) ... 158s Selecting previously unselected package libkrb5-dev:s390x. 158s Preparing to unpack .../53-libkrb5-dev_1.22.1-2_s390x.deb ... 158s Unpacking libkrb5-dev:s390x (1.22.1-2) ... 158s Selecting previously unselected package libldap-dev:s390x. 158s Preparing to unpack .../54-libldap-dev_2.6.10+dfsg-1ubuntu5_s390x.deb ... 158s Unpacking libldap-dev:s390x (2.6.10+dfsg-1ubuntu5) ... 159s Selecting previously unselected package libpkgconf3:s390x. 159s Preparing to unpack .../55-libpkgconf3_1.8.1-4build1_s390x.deb ... 159s Unpacking libpkgconf3:s390x (1.8.1-4build1) ... 159s Selecting previously unselected package pkgconf-bin. 159s Preparing to unpack .../56-pkgconf-bin_1.8.1-4build1_s390x.deb ... 159s Unpacking pkgconf-bin (1.8.1-4build1) ... 159s Selecting previously unselected package pkgconf:s390x. 159s Preparing to unpack .../57-pkgconf_1.8.1-4build1_s390x.deb ... 159s Unpacking pkgconf:s390x (1.8.1-4build1) ... 159s Selecting previously unselected package libnghttp2-dev:s390x. 159s Preparing to unpack .../58-libnghttp2-dev_1.64.0-1.1ubuntu1_s390x.deb ... 159s Unpacking libnghttp2-dev:s390x (1.64.0-1.1ubuntu1) ... 159s Selecting previously unselected package libpsl-dev:s390x. 159s Preparing to unpack .../59-libpsl-dev_0.21.2-1.1build2_s390x.deb ... 159s Unpacking libpsl-dev:s390x (0.21.2-1.1build2) ... 159s Selecting previously unselected package libgmpxx4ldbl:s390x. 159s Preparing to unpack .../60-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_s390x.deb ... 159s Unpacking libgmpxx4ldbl:s390x (2:6.3.0+dfsg-5ubuntu1) ... 160s Selecting previously unselected package libgmp-dev:s390x. 160s Preparing to unpack .../61-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_s390x.deb ... 160s Unpacking libgmp-dev:s390x (2:6.3.0+dfsg-5ubuntu1) ... 160s Selecting previously unselected package libevent-2.1-7t64:s390x. 160s Preparing to unpack .../62-libevent-2.1-7t64_2.1.12-stable-10build2_s390x.deb ... 160s Unpacking libevent-2.1-7t64:s390x (2.1.12-stable-10build2) ... 160s Selecting previously unselected package libunbound8:s390x. 160s Preparing to unpack .../63-libunbound8_1.24.2-1ubuntu1_s390x.deb ... 160s Unpacking libunbound8:s390x (1.24.2-1ubuntu1) ... 160s Selecting previously unselected package libgnutls-dane0t64:s390x. 160s Preparing to unpack .../64-libgnutls-dane0t64_3.8.10-3ubuntu1_s390x.deb ... 160s Unpacking libgnutls-dane0t64:s390x (3.8.10-3ubuntu1) ... 160s Selecting previously unselected package libgnutls-openssl27t64:s390x. 160s Preparing to unpack .../65-libgnutls-openssl27t64_3.8.10-3ubuntu1_s390x.deb ... 160s Unpacking libgnutls-openssl27t64:s390x (3.8.10-3ubuntu1) ... 160s Selecting previously unselected package libp11-kit-dev:s390x. 160s Preparing to unpack .../66-libp11-kit-dev_0.25.10-1_s390x.deb ... 160s Unpacking libp11-kit-dev:s390x (0.25.10-1) ... 161s Selecting previously unselected package libtasn1-6-dev:s390x. 161s Preparing to unpack .../67-libtasn1-6-dev_4.21.0-2_s390x.deb ... 161s Unpacking libtasn1-6-dev:s390x (4.21.0-2) ... 161s Selecting previously unselected package nettle-dev:s390x. 161s Preparing to unpack .../68-nettle-dev_3.10.2-1_s390x.deb ... 161s Unpacking nettle-dev:s390x (3.10.2-1) ... 161s Selecting previously unselected package libgnutls28-dev:s390x. 161s Preparing to unpack .../69-libgnutls28-dev_3.8.10-3ubuntu1_s390x.deb ... 161s Unpacking libgnutls28-dev:s390x (3.8.10-3ubuntu1) ... 161s Selecting previously unselected package zlib1g-dev:s390x. 161s Preparing to unpack .../70-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_s390x.deb ... 161s Unpacking zlib1g-dev:s390x (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 161s Selecting previously unselected package librtmp-dev:s390x. 161s Preparing to unpack .../71-librtmp-dev_2.4+20151223.gitfa8646d.1-3_s390x.deb ... 161s Unpacking librtmp-dev:s390x (2.4+20151223.gitfa8646d.1-3) ... 161s Selecting previously unselected package libssl-dev:s390x. 161s Preparing to unpack .../72-libssl-dev_3.5.3-1ubuntu2_s390x.deb ... 161s Unpacking libssl-dev:s390x (3.5.3-1ubuntu2) ... 162s Selecting previously unselected package libssh2-1-dev:s390x. 162s Preparing to unpack .../73-libssh2-1-dev_1.11.1-1build1_s390x.deb ... 162s Unpacking libssh2-1-dev:s390x (1.11.1-1build1) ... 162s Selecting previously unselected package libzstd-dev:s390x. 162s Preparing to unpack .../74-libzstd-dev_1.5.7+dfsg-3_s390x.deb ... 162s Unpacking libzstd-dev:s390x (1.5.7+dfsg-3) ... 163s Selecting previously unselected package libcurl4-openssl-dev:s390x. 163s Preparing to unpack .../75-libcurl4-openssl-dev_8.18.0-1ubuntu1_s390x.deb ... 163s Unpacking libcurl4-openssl-dev:s390x (8.18.0-1ubuntu1) ... 163s Selecting previously unselected package libhdf5-cpp-310:s390x. 163s Preparing to unpack .../76-libhdf5-cpp-310_1.14.6+repack-2_s390x.deb ... 163s Unpacking libhdf5-cpp-310:s390x (1.14.6+repack-2) ... 163s Selecting previously unselected package libhdf5-fortran-310:s390x. 163s Preparing to unpack .../77-libhdf5-fortran-310_1.14.6+repack-2_s390x.deb ... 163s Unpacking libhdf5-fortran-310:s390x (1.14.6+repack-2) ... 163s Selecting previously unselected package libhdf5-hl-310:s390x. 163s Preparing to unpack .../78-libhdf5-hl-310_1.14.6+repack-2_s390x.deb ... 163s Unpacking libhdf5-hl-310:s390x (1.14.6+repack-2) ... 163s Selecting previously unselected package libhdf5-hl-fortran-310:s390x. 163s Preparing to unpack .../79-libhdf5-hl-fortran-310_1.14.6+repack-2_s390x.deb ... 163s Unpacking libhdf5-hl-fortran-310:s390x (1.14.6+repack-2) ... 163s Selecting previously unselected package libhdf5-hl-cpp-310:s390x. 163s Preparing to unpack .../80-libhdf5-hl-cpp-310_1.14.6+repack-2_s390x.deb ... 163s Unpacking libhdf5-hl-cpp-310:s390x (1.14.6+repack-2) ... 163s Selecting previously unselected package libjpeg-turbo8:s390x. 163s Preparing to unpack .../81-libjpeg-turbo8_2.1.5-4ubuntu3_s390x.deb ... 163s Unpacking libjpeg-turbo8:s390x (2.1.5-4ubuntu3) ... 163s Selecting previously unselected package libjpeg-turbo8-dev:s390x. 163s Preparing to unpack .../82-libjpeg-turbo8-dev_2.1.5-4ubuntu3_s390x.deb ... 163s Unpacking libjpeg-turbo8-dev:s390x (2.1.5-4ubuntu3) ... 163s Selecting previously unselected package libjpeg8:s390x. 164s Preparing to unpack .../83-libjpeg8_8c-2ubuntu12_s390x.deb ... 164s Unpacking libjpeg8:s390x (8c-2ubuntu12) ... 164s Selecting previously unselected package libjpeg8-dev:s390x. 164s Preparing to unpack .../84-libjpeg8-dev_8c-2ubuntu12_s390x.deb ... 164s Unpacking libjpeg8-dev:s390x (8c-2ubuntu12) ... 164s Selecting previously unselected package libjpeg-dev:s390x. 164s Preparing to unpack .../85-libjpeg-dev_8c-2ubuntu12_s390x.deb ... 164s Unpacking libjpeg-dev:s390x (8c-2ubuntu12) ... 164s Selecting previously unselected package libaec-dev:s390x. 164s Preparing to unpack .../86-libaec-dev_1.1.5-1_s390x.deb ... 164s Unpacking libaec-dev:s390x (1.1.5-1) ... 164s Selecting previously unselected package libhdf5-dev. 164s Preparing to unpack .../87-libhdf5-dev_1.14.6+repack-2_s390x.deb ... 164s Unpacking libhdf5-dev (1.14.6+repack-2) ... 165s Selecting previously unselected package python3.14. 165s Preparing to unpack .../88-python3.14_3.14.2-1_s390x.deb ... 165s Unpacking python3.14 (3.14.2-1) ... 165s Selecting previously unselected package python3-all. 165s Preparing to unpack .../89-python3-all_3.13.9-3_s390x.deb ... 165s Unpacking python3-all (3.13.9-3) ... 165s Selecting previously unselected package python3-chemps2:s390x. 165s Preparing to unpack .../90-python3-chemps2_1.8.12-5_s390x.deb ... 165s Unpacking python3-chemps2:s390x (1.8.12-5) ... 165s Setting up libgnutls-openssl27t64:s390x (3.8.10-3ubuntu1) ... 165s Setting up libzstd-dev:s390x (1.5.7+dfsg-3) ... 165s Setting up hdf5-helpers (1.14.6+repack-2) ... 165s Setting up linux-libc-dev:s390x (6.19.0-3.3) ... 165s Setting up libevent-2.1-7t64:s390x (2.1.12-stable-10build2) ... 165s Setting up libgomp1:s390x (16-20260208-1ubuntu1) ... 165s Setting up libaec0:s390x (1.1.5-1) ... 165s Setting up libpsl-dev:s390x (0.21.2-1.1build2) ... 165s Setting up libblas3:s390x (3.12.1-7ubuntu1) ... 165s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 165s Setting up libunbound8:s390x (1.24.2-1ubuntu1) ... 165s Setting up libpkgconf3:s390x (1.8.1-4build1) ... 165s Setting up libgmpxx4ldbl:s390x (2:6.3.0+dfsg-5ubuntu1) ... 165s Setting up rpcsvc-proto (1.4.3-1build1) ... 165s Setting up libgnutls-dane0t64:s390x (3.8.10-3ubuntu1) ... 165s Setting up libgssrpc4t64:s390x (1.22.1-2) ... 165s Setting up libjsoncpp26:s390x (1.9.6-5) ... 165s Setting up libldap-dev:s390x (2.6.10+dfsg-1ubuntu5) ... 165s Setting up libssl-dev:s390x (3.5.3-1ubuntu2) ... 165s Setting up libmpc3:s390x (1.3.1-2) ... 165s Setting up python3-numpy-dev:s390x (1:2.3.5+ds-3) ... 165s Setting up pkgconf-bin (1.8.1-4build1) ... 165s Setting up libjpeg-turbo8:s390x (2.1.5-4ubuntu3) ... 165s Setting up libidn2-dev:s390x (2.3.8-4build1) ... 165s Setting up libgfortran5:s390x (16-20260208-1ubuntu1) ... 165s Setting up libubsan1:s390x (16-20260208-1ubuntu1) ... 165s Setting up libcrypt-dev:s390x (1:4.5.1-1) ... 165s Setting up libasan8:s390x (16-20260208-1ubuntu1) ... 165s Setting up cmake-data (4.2.3-1ubuntu1) ... 165s Setting up librhash1:s390x (1.4.6-1.1) ... 165s Setting up libtsan2:s390x (16-20260208-1ubuntu1) ... 165s Setting up libisl23:s390x (0.27-1build1) ... 165s Setting up libc-dev-bin (2.42-2ubuntu4) ... 165s Setting up libtasn1-6-dev:s390x (4.21.0-2) ... 165s Setting up python3.14-minimal (3.14.2-1) ... 170s Setting up libcc1-0:s390x (16-20260208-1ubuntu1) ... 170s Setting up libbrotli-dev:s390x (1.2.0-3) ... 170s Setting up liblsan0:s390x (16-20260208-1ubuntu1) ... 170s Setting up libp11-kit-dev:s390x (0.25.10-1) ... 170s Setting up libsz2:s390x (1.1.5-1) ... 170s Setting up libitm1:s390x (16-20260208-1ubuntu1) ... 170s Setting up libkadm5clnt-mit12:s390x (1.22.1-2) ... 170s Setting up libjpeg8:s390x (8c-2ubuntu12) ... 170s Setting up liblapack3:s390x (3.12.1-7ubuntu1) ... 170s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 170s Setting up libgcc-15-dev:s390x (15.2.0-12ubuntu1) ... 170s Setting up libgmp-dev:s390x (2:6.3.0+dfsg-5ubuntu1) ... 170s Setting up nettle-dev:s390x (3.10.2-1) ... 170s Setting up libkdb5-10t64:s390x (1.22.1-2) ... 170s Setting up libaec-dev:s390x (1.1.5-1) ... 170s Setting up pkgconf:s390x (1.8.1-4build1) ... 170s Setting up python3-numpy (1:2.3.5+ds-3) ... 186s Setting up libhdf5-310:s390x (1.14.6+repack-2) ... 186s Setting up cpp-15-s390x-linux-gnu (15.2.0-12ubuntu1) ... 186s Setting up libkadm5srv-mit12:s390x (1.22.1-2) ... 186s Setting up cmake (4.2.3-1ubuntu1) ... 186s Setting up libc6-dev:s390x (2.42-2ubuntu4) ... 186s Setting up python3.14 (3.14.2-1) ... 192s Setting up libhdf5-fortran-310:s390x (1.14.6+repack-2) ... 192s Setting up gcc-15-s390x-linux-gnu (15.2.0-12ubuntu1) ... 192s Setting up libhdf5-cpp-310:s390x (1.14.6+repack-2) ... 192s Setting up libgnutls28-dev:s390x (3.8.10-3ubuntu1) ... 192s Setting up libnghttp2-dev:s390x (1.64.0-1.1ubuntu1) ... 192s Setting up libhdf5-hl-310:s390x (1.14.6+repack-2) ... 192s Setting up libjpeg-turbo8-dev:s390x (2.1.5-4ubuntu3) ... 192s Setting up cpp-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 192s Setting up python3-all (3.13.9-3) ... 192s Setting up libstdc++-15-dev:s390x (15.2.0-12ubuntu1) ... 192s Setting up gcc-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 192s Setting up comerr-dev:s390x (2.1-1.47.2-3ubuntu2) ... 192s Setting up libchemps2-3t64:s390x (1.8.12-5) ... 192s Setting up zlib1g-dev:s390x (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 192s Setting up chemps2 (1.8.12-5) ... 192s Setting up cpp-15 (15.2.0-12ubuntu1) ... 192s Setting up cpp (4:15.2.0-4ubuntu1) ... 192s Setting up libjpeg8-dev:s390x (8c-2ubuntu12) ... 192s Setting up python3-chemps2:s390x (1.8.12-5) ... 192s Setting up krb5-multidev:s390x (1.22.1-2) ... 192s Setting up g++-15-s390x-linux-gnu (15.2.0-12ubuntu1) ... 192s Setting up libhdf5-hl-cpp-310:s390x (1.14.6+repack-2) ... 192s Setting up libhdf5-hl-fortran-310:s390x (1.14.6+repack-2) ... 192s Setting up libchemps2-dev (1.8.12-5) ... 192s Setting up libjpeg-dev:s390x (8c-2ubuntu12) ... 192s Setting up g++-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 192s Setting up libkrb5-dev:s390x (1.22.1-2) ... 192s Setting up gcc-15 (15.2.0-12ubuntu1) ... 192s Setting up librtmp-dev:s390x (2.4+20151223.gitfa8646d.1-3) ... 192s Setting up libssh2-1-dev:s390x (1.11.1-1build1) ... 192s Setting up g++-15 (15.2.0-12ubuntu1) ... 192s Setting up gcc (4:15.2.0-4ubuntu1) ... 193s Setting up libcurl4-openssl-dev:s390x (8.18.0-1ubuntu1) ... 193s Setting up libhdf5-dev (1.14.6+repack-2) ... 193s update-alternatives: using /usr/lib/s390x-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/s390x-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 193s Setting up g++ (4:15.2.0-4ubuntu1) ... 193s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 193s Processing triggers for libc-bin (2.42-2ubuntu4) ... 193s Processing triggers for systemd (259-1ubuntu3) ... 193s Processing triggers for man-db (2.13.1-1build1) ... 197s Processing triggers for install-info (7.2-5) ... 199s autopkgtest [12:51:50]: test libtest: [----------------------- 200s 200s SRCDIR="$(pwd)" 200s cd $AUTOPKGTEST_TMP 200s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 200s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 200s cp $SRCDIR/debian/tests/CMakeLists.txt . 200s 200s cmake . 200s -- Configuring incomplete, errors occurred! 200s CMake Error at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 200s Compatibility with CMake < 3.5 has been removed from CMake. 200s 200s Update the VERSION argument value. Or, use the ... syntax 200s to tell CMake that the project requires at least but has been updated 200s to work with policies introduced by or earlier. 200s 200s Or, add -DCMAKE_POLICY_VERSION_MINIMUM=3.5 to try configuring anyway. 200s 200s 200s autopkgtest [12:51:51]: test libtest: -----------------------] 200s libtest FAIL non-zero exit status 1 200s autopkgtest [12:51:51]: test libtest: - - - - - - - - - - results - - - - - - - - - - 200s autopkgtest [12:51:51]: test pytest: preparing testbed 201s Reading package lists... 201s Building dependency tree... 201s Reading state information... 201s Solving dependencies... 202s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 203s autopkgtest [12:51:54]: test pytest: [----------------------- 203s 203s SRCDIR="$(pwd)" 203s cd $AUTOPKGTEST_TMP 203s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 203s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 203s 203s python3 pytest.py 203s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 203s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 203s 203s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 203s Copyright (C) 2013-2021 Sebastian Wouters 203s 203s This program is free software; you can redistribute it and/or modify 203s it under the terms of the GNU General Public License as published by 203s the Free Software Foundation; either version 2 of the License, or 203s (at your option) any later version. 203s 203s This program is distributed in the hope that it will be useful, 203s but WITHOUT ANY WARRANTY; without even the implied warranty of 203s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 203s GNU General Public License for more details. 203s 203s You should have received a copy of the GNU General Public License along 203s with this program; if not, write to the Free Software Foundation, Inc., 203s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 203s 203s Stats: nIt(DAVIDSON) = 12 203s Energy at sites (7, 8) is -33.0320932867713 203s Stats: nIt(DAVIDSON) = 18 203s Energy at sites (6, 7) is -34.6700985432961 203s Stats: nIt(DAVIDSON) = 26 203s Energy at sites (5, 6) is -37.8964258926122 204s Stats: nIt(DAVIDSON) = 36 204s Energy at sites (4, 5) is -38.0958953900331 205s Stats: nIt(DAVIDSON) = 36 205s Energy at sites (3, 4) is -39.8066245030367 205s Stats: nIt(DAVIDSON) = 12 205s Energy at sites (2, 3) is -39.8066426869324 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (1, 2) is -39.806642683411 205s ****************************************************************** 205s *** Information on left sweep 0 of instruction 0: 205s *** Elapsed wall time = 1.793075 seconds 205s *** |--> S.join = 0.000608 seconds 205s *** |--> S.solve = 1.705889 seconds 205s *** |--> S.split = 0.039889 seconds 205s *** |--> Tensor update = 0.046428 seconds 205s *** |--> create = 0.006109 seconds 205s *** |--> destroy = 0.000312 seconds 205s *** |--> disk write = 0.028822 seconds 205s *** |--> disk read = 0.002836 seconds 205s *** |--> calc = 0.008334 seconds 205s *** Disk write bandwidth = 11.3898267951782 MB/s 205s *** Disk read bandwidth = 116.157262718728 MB/s 205s *** Minimum energy = -39.8066426869324 205s *** Maximum discarded weight = 0 205s ****************************************************************** 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (0, 1) is -39.806642683411 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (1, 2) is -39.806642683411 205s Stats: nIt(DAVIDSON) = 3 205s Energy at sites (2, 3) is -39.8066426869378 205s Stats: nIt(DAVIDSON) = 7 206s Energy at sites (3, 4) is -39.8067016241594 206s Stats: nIt(DAVIDSON) = 8 206s Energy at sites (4, 5) is -39.8067887762501 206s Stats: nIt(DAVIDSON) = 3 206s Energy at sites (5, 6) is -39.8067869507192 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (6, 7) is -39.8067869507191 206s ****************************************************************** 206s *** Information on right sweep 0 of instruction 0: 206s *** Elapsed wall time = 0.933231 seconds 206s *** |--> S.join = 0.044733 seconds 206s *** |--> S.solve = 0.73419 seconds 206s *** |--> S.split = 0.00311 seconds 206s *** |--> Tensor update = 0.151117 seconds 206s *** |--> create = 0.017822 seconds 206s *** |--> destroy = 0.001766 seconds 206s *** |--> disk write = 0.032648 seconds 206s *** |--> disk read = 0.023246 seconds 206s *** |--> calc = 0.075617 seconds 206s *** Disk write bandwidth = 8.60807329555026 MB/s 206s *** Disk read bandwidth = 14.1218957192904 MB/s 206s *** Minimum energy = -39.8067887762501 206s *** Maximum discarded weight = 3.59067644459581e-06 206s *** Energy difference with respect to previous leftright sweep = 39.8067869507191 206s ****************************************************************** 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (7, 8) is -39.8067869507191 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (6, 7) is -39.8067869507189 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (5, 6) is -39.8067869507179 206s Stats: nIt(DAVIDSON) = 4 206s Energy at sites (4, 5) is -39.8067887762317 206s Stats: nIt(DAVIDSON) = 6 206s Energy at sites (3, 4) is -39.8068101129771 206s Stats: nIt(DAVIDSON) = 4 206s Energy at sites (2, 3) is -39.8067854947672 206s Stats: nIt(DAVIDSON) = 2 206s Energy at sites (1, 2) is -39.8067854933682 206s ****************************************************************** 206s *** Information on left sweep 1 of instruction 0: 206s *** Elapsed wall time = 0.340274 seconds 206s *** |--> S.join = 0.000324 seconds 206s *** |--> S.solve = 0.184353 seconds 206s *** |--> S.split = 0.055703 seconds 206s *** |--> Tensor update = 0.099809 seconds 206s *** |--> create = 0.059193 seconds 206s *** |--> destroy = 0.000309 seconds 206s *** |--> disk write = 0.017302 seconds 206s *** |--> disk read = 0.003081 seconds 206s *** |--> calc = 0.019908 seconds 206s *** Disk write bandwidth = 16.1768563040942 MB/s 206s *** Disk read bandwidth = 91.2159613609624 MB/s 206s *** Minimum energy = -39.8068101129771 206s *** Maximum discarded weight = 3.71275544389967e-06 206s ****************************************************************** 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (0, 1) is -39.8067854933267 206s Stats: nIt(DAVIDSON) = 2 206s Energy at sites (1, 2) is -39.8067854933682 206s Stats: nIt(DAVIDSON) = 3 206s Energy at sites (2, 3) is -39.8067854947688 206s Stats: nIt(DAVIDSON) = 6 206s Energy at sites (3, 4) is -39.8068100979308 206s Stats: nIt(DAVIDSON) = 5 206s Energy at sites (4, 5) is -39.80678884345 207s Stats: nIt(DAVIDSON) = 3 207s Energy at sites (5, 6) is -39.8067870282747 207s Stats: nIt(DAVIDSON) = 1 207s Energy at sites (6, 7) is -39.8067870282671 207s ****************************************************************** 207s *** Information on right sweep 1 of instruction 0: 207s *** Elapsed wall time = 0.517293 seconds 207s *** |--> S.join = 0.004288 seconds 207s *** |--> S.solve = 0.38249 seconds 207s *** |--> S.split = 0.00506 seconds 207s *** |--> Tensor update = 0.125349 seconds 207s *** |--> create = 0.010342 seconds 207s *** |--> destroy = 0.000407 seconds 207s *** |--> disk write = 0.077119 seconds 207s *** |--> disk read = 0.022963 seconds 207s *** |--> calc = 0.014499 seconds 207s *** Disk write bandwidth = 3.62292116247496 MB/s 207s *** Disk read bandwidth = 12.1888240984818 MB/s 207s *** Minimum energy = -39.8068100979308 207s *** Maximum discarded weight = 3.71546958038173e-06 207s *** Energy difference with respect to previous leftright sweep = 7.75479946923952e-08 207s ****************************************************************** 207s Stats: nIt(DAVIDSON) = 1 207s Energy at sites (7, 8) is -39.8067870282656 207s Stats: nIt(DAVIDSON) = 1 207s Energy at sites (6, 7) is -39.8067870282653 207s Stats: nIt(DAVIDSON) = 1 207s Energy at sites (5, 6) is -39.8067870282631 207s Stats: nIt(DAVIDSON) = 4 207s Energy at sites (4, 5) is -39.8067888434297 207s Stats: nIt(DAVIDSON) = 6 207s Energy at sites (3, 4) is -39.8068100982704 207s Stats: nIt(DAVIDSON) = 4 207s Energy at sites (2, 3) is -39.8067854950623 207s Stats: nIt(DAVIDSON) = 2 207s Energy at sites (1, 2) is -39.806785493963 207s ****************************************************************** 207s *** Information on left sweep 2 of instruction 0: 207s *** Elapsed wall time = 0.546447 seconds 207s *** |--> S.join = 0.000252 seconds 207s *** |--> S.solve = 0.408395 seconds 207s *** |--> S.split = 0.064619 seconds 207s *** |--> Tensor update = 0.072132 seconds 207s *** |--> create = 0.044805 seconds 207s *** |--> destroy = 0.000395 seconds 207s *** |--> disk write = 0.019618 seconds 207s *** |--> disk read = 0.003363 seconds 207s *** |--> calc = 0.003931 seconds 207s *** Disk write bandwidth = 14.1834869991446 MB/s 207s *** Disk read bandwidth = 83.0794103862344 MB/s 207s *** Minimum energy = -39.8068100982704 207s *** Maximum discarded weight = 3.71485658561946e-06 207s ****************************************************************** 207s Stats: nIt(DAVIDSON) = 1 207s Energy at sites (0, 1) is -39.8067854939196 207s Stats: nIt(DAVIDSON) = 2 207s Energy at sites (1, 2) is -39.8067854939629 207s Stats: nIt(DAVIDSON) = 3 207s Energy at sites (2, 3) is -39.8067854950647 207s Stats: nIt(DAVIDSON) = 6 207s Energy at sites (3, 4) is -39.8068101113509 207s Stats: nIt(DAVIDSON) = 5 207s Energy at sites (4, 5) is -39.8067888434892 207s Stats: nIt(DAVIDSON) = 3 207s Energy at sites (5, 6) is -39.8067870283102 207s Stats: nIt(DAVIDSON) = 1 207s Energy at sites (6, 7) is -39.8067870282991 207s ****************************************************************** 207s *** Information on right sweep 2 of instruction 0: 207s *** Elapsed wall time = 0.329437 seconds 207s *** |--> S.join = 0.007539 seconds 207s *** |--> S.solve = 0.142778 seconds 207s *** |--> S.split = 0.001037 seconds 207s *** |--> Tensor update = 0.177899 seconds 207s *** |--> create = 0.005559 seconds 207s *** |--> destroy = 0.000323 seconds 207s *** |--> disk write = 0.090308 seconds 207s *** |--> disk read = 0.07299 seconds 207s *** |--> calc = 0.008706 seconds 207s *** Disk write bandwidth = 3.09381291944132 MB/s 207s *** Disk read bandwidth = 3.81218862788353 MB/s 207s *** Minimum energy = -39.8068101113509 207s *** Maximum discarded weight = 3.71629204065721e-06 207s *** Energy difference with respect to previous leftright sweep = 3.20170556733501e-11 207s ****************************************************************** 207s *** Information on completed instruction 0: 207s *** The reduced virtual dimension DSU(2) = 30 207s *** The total number of reduced MPS variables = 1171 207s *** Minimum energy encountered during all instructions = -39.8068101129771 207s *** Minimum energy encountered during the last sweep = -39.8068101113509 207s *** Maximum discarded weight during the last sweep = 3.71629204065721e-06 207s ****************************************************************** 207s Stats: nIt(DAVIDSON) = 1 207s Energy at sites (7, 8) is -39.8067870282959 207s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (6, 7) is -39.8067870282959 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (5, 6) is -39.8067870282958 208s Stats: nIt(DAVIDSON) = 4 208s Energy at sites (4, 5) is -39.8067888434689 208s Stats: nIt(DAVIDSON) = 6 208s Energy at sites (3, 4) is -39.8068129991455 208s Stats: nIt(DAVIDSON) = 4 208s Energy at sites (2, 3) is -39.8068131148423 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (1, 2) is -39.8068131148424 208s ****************************************************************** 208s *** Information on left sweep 0 of instruction 1: 208s *** Elapsed wall time = 0.234878 seconds 208s *** |--> S.join = 0.001038 seconds 208s *** |--> S.solve = 0.1598 seconds 208s *** |--> S.split = 0.002631 seconds 208s *** |--> Tensor update = 0.071185 seconds 208s *** |--> create = 0.018181 seconds 208s *** |--> destroy = 0.000591 seconds 208s *** |--> disk write = 0.012691 seconds 208s *** |--> disk read = 0.003114 seconds 208s *** |--> calc = 0.036597 seconds 208s *** Disk write bandwidth = 68.424084481313 MB/s 208s *** Disk read bandwidth = 89.7225616984285 MB/s 208s *** Minimum energy = -39.8068131148424 208s *** Maximum discarded weight = 0 208s ****************************************************************** 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (0, 1) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (1, 2) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (2, 3) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (3, 4) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (4, 5) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (5, 6) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (6, 7) is -39.8068131148424 208s ****************************************************************** 208s *** Information on right sweep 0 of instruction 1: 208s *** Elapsed wall time = 0.196813 seconds 208s *** |--> S.join = 0.039495 seconds 208s *** |--> S.solve = 0.050038 seconds 208s *** |--> S.split = 0.015606 seconds 208s *** |--> Tensor update = 0.091384 seconds 208s *** |--> create = 0.009352 seconds 208s *** |--> destroy = 0.000349 seconds 208s *** |--> disk write = 0.060646 seconds 208s *** |--> disk read = 0.003271 seconds 208s *** |--> calc = 0.017752 seconds 208s *** Disk write bandwidth = 14.337540238961 MB/s 208s *** Disk read bandwidth = 265.475406955776 MB/s 208s *** Minimum energy = -39.8068131148424 208s *** Maximum discarded weight = 0 208s *** Energy difference with respect to previous leftright sweep = 2.60865432508695e-05 208s ****************************************************************** 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (7, 8) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (6, 7) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (5, 6) is -39.8068131148423 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (4, 5) is -39.8068131148423 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (3, 4) is -39.8068131148423 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (2, 3) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (1, 2) is -39.8068131148424 208s ****************************************************************** 208s *** Information on left sweep 1 of instruction 1: 208s *** Elapsed wall time = 0.479954 seconds 208s *** |--> S.join = 0.027348 seconds 208s *** |--> S.solve = 0.244799 seconds 208s *** |--> S.split = 0.001034 seconds 208s *** |--> Tensor update = 0.206505 seconds 208s *** |--> create = 0.011559 seconds 208s *** |--> destroy = 0.000492 seconds 208s *** |--> disk write = 0.061666 seconds 208s *** |--> disk read = 0.004352 seconds 208s *** |--> calc = 0.128416 seconds 208s *** Disk write bandwidth = 14.0818288222415 MB/s 208s *** Disk read bandwidth = 199.796522364897 MB/s 208s *** Minimum energy = -39.8068131148424 208s *** Maximum discarded weight = 0 208s ****************************************************************** 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (0, 1) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (1, 2) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (2, 3) is -39.8068131148424 208s Stats: nIt(DAVIDSON) = 1 208s Energy at sites (3, 4) is -39.8068131148423 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (4, 5) is -39.8068131148424 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (5, 6) is -39.8068131148424 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (6, 7) is -39.8068131148424 209s ****************************************************************** 209s *** Information on right sweep 1 of instruction 1: 209s *** Elapsed wall time = 0.117594 seconds 209s *** |--> S.join = 0.069969 seconds 209s *** |--> S.solve = 0.017671 seconds 209s *** |--> S.split = 0.00179 seconds 209s *** |--> Tensor update = 0.027817 seconds 209s *** |--> create = 0.005353 seconds 209s *** |--> destroy = 0.000386 seconds 209s *** |--> disk write = 0.003668 seconds 209s *** |--> disk read = 0.003071 seconds 209s *** |--> calc = 0.015327 seconds 209s *** Disk write bandwidth = 237.054107233378 MB/s 209s *** Disk read bandwidth = 282.764590085426 MB/s 209s *** Minimum energy = -39.8068131148424 209s *** Maximum discarded weight = 0 209s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-15 209s ****************************************************************** 209s *** Information on completed instruction 1: 209s *** The reduced virtual dimension DSU(2) = 1000 209s *** The total number of reduced MPS variables = 3039 209s *** Minimum energy encountered during all instructions = -39.8068131148424 209s *** Minimum energy encountered during the last sweep = -39.8068131148424 209s *** Maximum discarded weight during the last sweep = 0 209s ****************************************************************** 209s ******************************************** 209s *** 2-RDM and Correlations calculation *** 209s ******************************************** 209s N(N-1) = 90 209s Double trace of DMRG 2-RDM = 90 209s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148426 209s NOON of irrep A1 = [ 1.99996665504413 , 1.98461561786667 , 1.97509347019338 , 0.0231250679075009 , 0.020762101263208 ]. 209s NOON of irrep B1 = [ 1.97509347215075 , 0.0231250717128153 ]. 209s NOON of irrep B2 = [ 1.97509347217602 , 0.0231250716855185 ]. 209s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356264696125109 , 0.0847582873920569 , 0.12093436928557 , 0.113929828701999 , 0.107031842803001 , 0.108124272623789 , 0.103689940520959 , 0.108124272548891 , 0.103689940439581 ]. 209s Idistance(0) = 0.834026516570108 209s Idistance(1) = 2.05210402447699 209s Idistance(2) = 7.44397987939493 209s *************************************************** 209s *** Timing information 2-RDM and Correlations *** 209s *************************************************** 209s *** Elapsed wall time = 0.586919 seconds 209s *** |--> MPS gauge change = 0.032447 seconds 209s *** |--> Diagram calc = 0.156355 seconds 209s *** |--> Tensor update = 0.397472 seconds 209s *** |--> create = 0.013869 seconds 209s *** |--> destroy = 0.000963000000000001 seconds 209s *** |--> disk write = 0.14704 seconds 209s *** |--> disk read = 0.008644 seconds 209s *** |--> calc = 0.226897 seconds 209s *** Disk write bandwidth = 11.9623344014596 MB/s 209s *** Disk read bandwidth = 203.487002590308 MB/s 209s *************************************************** 209s FCI::Startup : Number of variables in the FCI vector = 4076 209s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 209s FCI::matvec : Wall time = 0.038172 seconds 209s FCI::matvec : Wall time = 0.010674 seconds 209s FCI::matvec : Wall time = 0.048895 seconds 209s FCI::matvec : Wall time = 0.024035 seconds 209s FCI::matvec : Wall time = 0.003783 seconds 209s FCI::matvec : Wall time = 0.031619 seconds 209s FCI::matvec : Wall time = 0.010332 seconds 209s FCI::matvec : Wall time = 0.056797 seconds 209s FCI::matvec : Wall time = 0.08211 seconds 209s FCI::matvec : Wall time = 0.00976 seconds 210s FCI::matvec : Wall time = 0.077101 seconds 210s FCI::matvec : Wall time = 0.035155 seconds 210s FCI::matvec : Wall time = 0.024387 seconds 210s FCI::matvec : Wall time = 0.013125 seconds 210s FCI::matvec : Wall time = 0.003172 seconds 210s FCI::matvec : Wall time = 0.006778 seconds 210s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 210s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.04323363625724e-18 and intended S(S+1) = 0 210s FCI::Fill2RDM : Wall time = 0.037452 seconds 210s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 210s Info on DMRG::operators rm call to system: 0 210s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.140738351252981e-06 210s ================> Did test 3 succeed : yes 210s 210s autopkgtest [12:52:01]: test pytest: -----------------------] 211s autopkgtest [12:52:02]: test pytest: - - - - - - - - - - results - - - - - - - - - - 211s pytest PASS 211s autopkgtest [12:52:02]: test bintest: preparing testbed 212s Reading package lists... 213s Building dependency tree... 213s Reading state information... 214s Solving dependencies... 214s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 216s autopkgtest [12:52:07]: test bintest: [----------------------- 216s 216s SRCDIR="$(pwd)" 216s cd $AUTOPKGTEST_TMP 216s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 216s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 217s 217s chemps2 --file=bintest.input 217s 217s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 217s 217s FCIDUMP = N2.CCPVDZ.FCIDUMP 217s GROUP = d2h 217s MULTIPLICITY = 1 217s NELECTRONS = 14 217s IRREP = Ag 217s EXCITATION = 0 217s SWEEP_STATES = [ 500 ; 1000 ] 217s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 217s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 217s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 217s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 217s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 217s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 217s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 217s SCF_STATE_AVG = FALSE 217s SCF_DIIS_THR = 0.01 217s SCF_GRAD_THR = 1e-07 217s SCF_MAX_ITER = 50 217s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 217s SCF_MOLDEN = 217s CASPT2_CALC = TRUE 217s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 217s CASPT2_IPEA = 0 217s CASPT2_IMAG = 0 217s CASPT2_CHECKPT = TRUE 217s CASPT2_CUMUL = FALSE 217s PRINT_CORR = FALSE 217s TMP_FOLDER = /tmp 217s 217s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 217s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 217s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 217s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 217s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 217s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 217s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 217s EdmistonRuedenberg::Optimize : Cost function at start = 6.30514461199766 217s Cost function at stop = 6.99966515471458 217s Gradient norm = 8.649307544866e-14 after 8 iterations. 217s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.534905871617478 217s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958653998 217s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 217s 217s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 217s Copyright (C) 2013-2021 Sebastian Wouters 217s 217s This program is free software; you can redistribute it and/or modify 217s it under the terms of the GNU General Public License as published by 217s the Free Software Foundation; either version 2 of the License, or 217s (at your option) any later version. 217s 217s This program is distributed in the hope that it will be useful, 217s but WITHOUT ANY WARRANTY; without even the implied warranty of 217s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 217s GNU General Public License for more details. 217s 217s You should have received a copy of the GNU General Public License along 217s with this program; if not, write to the Free Software Foundation, Inc., 217s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 217s 218s Stats: nIt(DAVIDSON) = 8 218s Energy at sites (10, 11) is -102.617739163543 218s Stats: nIt(DAVIDSON) = 13 218s Energy at sites (9, 10) is -102.884625859751 218s Stats: nIt(DAVIDSON) = 21 218s Energy at sites (8, 9) is -103.867612131667 218s Stats: nIt(DAVIDSON) = 15 218s Energy at sites (7, 8) is -106.232252978658 222s Stats: nIt(DAVIDSON) = 24 223s Energy at sites (6, 7) is -108.059201744565 245s Stats: nIt(DAVIDSON) = 32 245s Energy at sites (5, 6) is -109.099685064127 248s Stats: nIt(DAVIDSON) = 7 248s Energy at sites (4, 5) is -109.099687575554 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (3, 4) is -109.099687575554 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (2, 3) is -109.099687575554 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -109.099687575554 249s ****************************************************************** 249s *** Information on left sweep 0 of instruction 0: 249s *** Elapsed wall time = 31.058206 seconds 249s *** |--> S.join = 0.060723 seconds 249s *** |--> S.solve = 30.278874 seconds 249s *** |--> S.split = 0.0292 seconds 249s *** |--> Tensor update = 0.688664 seconds 249s *** |--> create = 0.07689 seconds 249s *** |--> destroy = 0.00175 seconds 249s *** |--> disk write = 0.028174 seconds 249s *** |--> disk read = 0.009906 seconds 249s *** |--> calc = 0.571917 seconds 249s *** Disk write bandwidth = 672.78510709952 MB/s 249s *** Disk read bandwidth = 1913.79195147275 MB/s 249s *** Minimum energy = -109.099687575554 249s *** Maximum discarded weight = 0 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (0, 1) is -109.099687575554 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -109.099687575554 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (2, 3) is -109.099687575554 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (3, 4) is -109.099687575554 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (4, 5) is -109.099687575554 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (5, 6) is -109.099687575554 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (6, 7) is -109.099687575554 251s Stats: nIt(DAVIDSON) = 1 251s Energy at sites (7, 8) is -109.099687575554 251s Stats: nIt(DAVIDSON) = 1 251s Energy at sites (8, 9) is -109.099687575554 251s Stats: nIt(DAVIDSON) = 1 251s Energy at sites (9, 10) is -109.099687575554 251s ****************************************************************** 251s *** Information on right sweep 0 of instruction 0: 251s *** Elapsed wall time = 2.415261 seconds 251s *** |--> S.join = 0.061817 seconds 251s *** |--> S.solve = 1.153157 seconds 251s *** |--> S.split = 0.014509 seconds 251s *** |--> Tensor update = 1.185371 seconds 251s *** |--> create = 0.234795 seconds 251s *** |--> destroy = 0.055762 seconds 251s *** |--> disk write = 0.0191 seconds 251s *** |--> disk read = 0.017633 seconds 251s *** |--> calc = 0.858055 seconds 251s *** Disk write bandwidth = 992.566652947072 MB/s 251s *** Disk read bandwidth = 1074.97576177746 MB/s 251s *** Minimum energy = -109.099687575554 251s *** Maximum discarded weight = 0 251s *** Energy difference with respect to previous leftright sweep = 109.099687575554 251s ****************************************************************** 251s Stats: nIt(DAVIDSON) = 1 251s Energy at sites (10, 11) is -109.099687575554 251s Stats: nIt(DAVIDSON) = 1 251s Energy at sites (9, 10) is -109.099687575554 251s Stats: nIt(DAVIDSON) = 1 251s Energy at sites (8, 9) is -109.099687575554 251s Stats: nIt(DAVIDSON) = 1 251s Energy at sites (7, 8) is -109.099687575554 251s Stats: nIt(DAVIDSON) = 1 251s Energy at sites (6, 7) is -109.099687575554 252s Stats: nIt(DAVIDSON) = 1 252s Energy at sites (5, 6) is -109.099687575554 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (4, 5) is -109.099687575554 254s Stats: nIt(DAVIDSON) = 1 254s Energy at sites (3, 4) is -109.099687575554 254s Stats: nIt(DAVIDSON) = 1 254s Energy at sites (2, 3) is -109.099687575554 254s Stats: nIt(DAVIDSON) = 1 254s Energy at sites (1, 2) is -109.099687575554 254s ****************************************************************** 254s *** Information on left sweep 1 of instruction 0: 254s *** Elapsed wall time = 3.11785 seconds 254s *** |--> S.join = 0.093735 seconds 254s *** |--> S.solve = 1.678989 seconds 254s *** |--> S.split = 0.048461 seconds 254s *** |--> Tensor update = 1.296255 seconds 254s *** |--> create = 0.157096 seconds 254s *** |--> destroy = 0.006685 seconds 254s *** |--> disk write = 0.165881 seconds 254s *** |--> disk read = 0.098124 seconds 254s *** |--> calc = 0.868444 seconds 254s *** Disk write bandwidth = 114.268949472344 MB/s 254s *** Disk read bandwidth = 193.204751857742 MB/s 254s *** Minimum energy = -109.099687575554 254s *** Maximum discarded weight = 0 254s ****************************************************************** 254s Stats: nIt(DAVIDSON) = 1 254s Energy at sites (0, 1) is -109.099687575554 254s Stats: nIt(DAVIDSON) = 1 254s Energy at sites (1, 2) is -109.099687575554 254s Stats: nIt(DAVIDSON) = 1 254s Energy at sites (2, 3) is -109.099687575554 254s Stats: nIt(DAVIDSON) = 1 254s Energy at sites (3, 4) is -109.099687575554 255s Stats: nIt(DAVIDSON) = 1 255s Energy at sites (4, 5) is -109.099687575554 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (5, 6) is -109.099687575554 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (6, 7) is -109.099687575554 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (7, 8) is -109.099687575554 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (8, 9) is -109.099687575554 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (9, 10) is -109.099687575554 257s ****************************************************************** 257s *** Information on right sweep 1 of instruction 0: 257s *** Elapsed wall time = 2.391174 seconds 257s *** |--> S.join = 0.03662 seconds 257s *** |--> S.solve = 1.236119 seconds 257s *** |--> S.split = 0.022635 seconds 257s *** |--> Tensor update = 1.093824 seconds 257s *** |--> create = 0.040628 seconds 257s *** |--> destroy = 0.077881 seconds 257s *** |--> disk write = 0.018735 seconds 257s *** |--> disk read = 0.009727 seconds 257s *** |--> calc = 0.946829 seconds 257s *** Disk write bandwidth = 1011.90408707174 MB/s 257s *** Disk read bandwidth = 1948.70439060572 MB/s 257s *** Minimum energy = -109.099687575554 257s *** Maximum discarded weight = 0 257s *** Energy difference with respect to previous leftright sweep = 0 257s ****************************************************************** 257s *** Information on completed instruction 0: 257s *** The reduced virtual dimension DSU(2) = 500 257s *** The total number of reduced MPS variables = 42088 257s *** Minimum energy encountered during all instructions = -109.099687575554 257s *** Minimum energy encountered during the last sweep = -109.099687575554 257s *** Maximum discarded weight during the last sweep = 0 257s ****************************************************************** 257s Stats: nIt(DAVIDSON) = 5 257s Energy at sites (10, 11) is -109.099687575555 257s Stats: nIt(DAVIDSON) = 8 257s Energy at sites (9, 10) is -109.099687575556 257s Stats: nIt(DAVIDSON) = 9 257s Energy at sites (8, 9) is -109.099687575557 257s Stats: nIt(DAVIDSON) = 11 257s Energy at sites (7, 8) is -109.099687575559 259s Stats: nIt(DAVIDSON) = 15 259s Energy at sites (6, 7) is -109.099687575565 270s Stats: nIt(DAVIDSON) = 15 270s Energy at sites (5, 6) is -109.099687575572 275s Stats: nIt(DAVIDSON) = 9 275s Energy at sites (4, 5) is -109.099687575573 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (3, 4) is -109.099687575573 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (2, 3) is -109.099687575573 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (1, 2) is -109.099687575573 276s ****************************************************************** 276s *** Information on left sweep 0 of instruction 1: 276s *** Elapsed wall time = 19.233258 seconds 276s *** |--> S.join = 0.101498 seconds 276s *** |--> S.solve = 18.31982 seconds 276s *** |--> S.split = 0.026167 seconds 276s *** |--> Tensor update = 0.785157 seconds 276s *** |--> create = 0.059268 seconds 276s *** |--> destroy = 0.005328 seconds 276s *** |--> disk write = 0.064155 seconds 276s *** |--> disk read = 0.011176 seconds 276s *** |--> calc = 0.645201 seconds 276s *** Disk write bandwidth = 295.457058801682 MB/s 276s *** Disk read bandwidth = 1696.31559335085 MB/s 276s *** Minimum energy = -109.099687575573 276s *** Maximum discarded weight = 0 276s ****************************************************************** 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (0, 1) is -109.099687575573 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (1, 2) is -109.099687575573 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (2, 3) is -109.099687575573 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (3, 4) is -109.099687575573 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (4, 5) is -109.099687575573 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (5, 6) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (6, 7) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (7, 8) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (8, 9) is -109.099687575573 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (9, 10) is -109.099687575573 278s ****************************************************************** 278s *** Information on right sweep 0 of instruction 1: 278s *** Elapsed wall time = 2.68856 seconds 278s *** |--> S.join = 0.037725 seconds 278s *** |--> S.solve = 1.599271 seconds 278s *** |--> S.split = 0.013383 seconds 279s *** |--> Tensor update = 1.036196 seconds 279s *** |--> create = 0.108221 seconds 279s *** |--> destroy = 0.008008 seconds 279s *** |--> disk write = 0.041365 seconds 279s *** |--> disk read = 0.024839 seconds 279s *** |--> calc = 0.853737 seconds 279s *** Disk write bandwidth = 458.310723347976 MB/s 279s *** Disk read bandwidth = 763.116373743785 MB/s 279s *** Minimum energy = -109.099687575573 279s *** Maximum discarded weight = 0 279s *** Energy difference with respect to previous leftright sweep = 1.85877979674842e-11 279s ****************************************************************** 279s *** Information on completed instruction 1: 279s *** The reduced virtual dimension DSU(2) = 1000 279s *** The total number of reduced MPS variables = 42088 279s *** Minimum energy encountered during all instructions = -109.099687575573 279s *** Minimum energy encountered during the last sweep = -109.099687575573 279s *** Maximum discarded weight during the last sweep = 0 279s ****************************************************************** 279s ******************************************** 279s *** 2-RDM and Correlations calculation *** 279s ******************************************** 280s N(N-1) = 90 280s Double trace of DMRG 2-RDM = 90.0000000000001 280s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 280s NOON of irrep Ag = [ 1.9913801693934 , 1.97745435178434 , 0.0088188283273114 , 0.00388042269329697 ]. 280s NOON of irrep B2g = [ 0.0590230249082388 ]. 280s NOON of irrep B3g = [ 0.0590230249082384 ]. 280s NOON of irrep B1u = [ 1.97882815432438 , 0.0197796460317282 , 0.00616290734233455 , 0.00047270937385438 ]. 280s NOON of irrep B2u = [ 1.94758838045644 ]. 280s NOON of irrep B3u = [ 1.94758838045644 ]. 281s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039928047186 , 1.3427647523666 , 0.843681999453507 , 1.11065680508442 , 0.219549550731834 , 0.219549550731833 , 0.651846653709793 , 1.11454423407976 , 1.38528984303558 , 0.840595716061095 , 0.205893588665352 , 0.205893588665354 ]. 281s Idistance(0) = 8.15621982462088 281s Idistance(1) = 11.0509321252481 281s Idistance(2) = 19.6710346011795 281s *************************************************** 281s *** Timing information 2-RDM and Correlations *** 281s *************************************************** 281s *** Elapsed wall time = 2.535894 seconds 281s *** |--> MPS gauge change = 0.02364 seconds 281s *** |--> Diagram calc = 0.692698 seconds 281s *** |--> Tensor update = 1.811929 seconds 281s *** |--> create = 0.136229 seconds 281s *** |--> destroy = 0.00855499999999999 seconds 281s *** |--> disk write = 0.099691 seconds 281s *** |--> disk read = 0.171754 seconds 281s *** |--> calc = 1.395573 seconds 281s *** Disk write bandwidth = 380.545545158368 MB/s 281s *** Disk read bandwidth = 220.879664766951 MB/s 281s *************************************************** 281s Info on DMRG::operators rm call to system: 0 281s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633382961 281s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 25 Davidson iterations. 281s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996938148 281s EdmistonRuedenberg::Optimize : Cost function at start = 6.81825849582072 281s Cost function at stop = 7.43226221253556 281s Gradient norm = 9.73460060195971e-16 after 8 iterations. 281s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.311468679440699 281s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659836725 281s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 281s 281s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 281s Copyright (C) 2013-2021 Sebastian Wouters 281s 281s This program is free software; you can redistribute it and/or modify 281s it under the terms of the GNU General Public License as published by 281s the Free Software Foundation; either version 2 of the License, or 281s (at your option) any later version. 281s 281s This program is distributed in the hope that it will be useful, 281s but WITHOUT ANY WARRANTY; without even the implied warranty of 281s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 281s GNU General Public License for more details. 281s 281s You should have received a copy of the GNU General Public License along 281s with this program; if not, write to the Free Software Foundation, Inc., 281s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 281s 282s Stats: nIt(DAVIDSON) = 8 282s Energy at sites (10, 11) is -102.696306325 282s Stats: nIt(DAVIDSON) = 14 282s Energy at sites (9, 10) is -103.195886322057 282s Stats: nIt(DAVIDSON) = 14 282s Energy at sites (8, 9) is -104.022764127657 282s Stats: nIt(DAVIDSON) = 21 282s Energy at sites (7, 8) is -105.24666451852 285s Stats: nIt(DAVIDSON) = 26 285s Energy at sites (6, 7) is -107.881550104997 306s Stats: nIt(DAVIDSON) = 32 306s Energy at sites (5, 6) is -109.143308928705 310s Stats: nIt(DAVIDSON) = 8 310s Energy at sites (4, 5) is -109.143312452716 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (3, 4) is -109.143312452716 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (2, 3) is -109.143312452716 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (1, 2) is -109.143312452716 312s ****************************************************************** 312s *** Information on left sweep 0 of instruction 0: 312s *** Elapsed wall time = 29.850989 seconds 312s *** |--> S.join = 0.043944 seconds 312s *** |--> S.solve = 28.695159 seconds 312s *** |--> S.split = 0.118258 seconds 312s *** |--> Tensor update = 0.98719 seconds 312s *** |--> create = 0.118247 seconds 312s *** |--> destroy = 0.001714 seconds 312s *** |--> disk write = 0.143719 seconds 312s *** |--> disk read = 0.078391 seconds 312s *** |--> calc = 0.645091 seconds 312s *** Disk write bandwidth = 131.88964303552 MB/s 312s *** Disk read bandwidth = 241.839280928794 MB/s 312s *** Minimum energy = -109.143312452716 312s *** Maximum discarded weight = 0 312s ****************************************************************** 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (0, 1) is -109.143312452716 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (1, 2) is -109.143312452716 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (2, 3) is -109.143312452716 312s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (3, 4) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (4, 5) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (5, 6) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (6, 7) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (7, 8) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (8, 9) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (9, 10) is -109.143312452716 315s ****************************************************************** 315s *** Information on right sweep 0 of instruction 0: 315s *** Elapsed wall time = 3.031903 seconds 315s *** |--> S.join = 0.08724 seconds 315s *** |--> S.solve = 1.527487 seconds 315s *** |--> S.split = 0.226202 seconds 315s *** |--> Tensor update = 1.138554 seconds 315s *** |--> create = 0.205983 seconds 315s *** |--> destroy = 0.003703 seconds 315s *** |--> disk write = 0.101704 seconds 315s *** |--> disk read = 0.162527 seconds 315s *** |--> calc = 0.664604 seconds 315s *** Disk write bandwidth = 186.403908118551 MB/s 315s *** Disk read bandwidth = 116.627068778861 MB/s 315s *** Minimum energy = -109.143312452716 315s *** Maximum discarded weight = 0 315s *** Energy difference with respect to previous leftright sweep = 109.143312452716 315s ****************************************************************** 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (10, 11) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (9, 10) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (8, 9) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (7, 8) is -109.143312452716 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (6, 7) is -109.143312452716 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (5, 6) is -109.143312452716 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (4, 5) is -109.143312452716 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (3, 4) is -109.143312452716 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (2, 3) is -109.143312452716 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (1, 2) is -109.143312452716 318s ****************************************************************** 318s *** Information on left sweep 1 of instruction 0: 318s *** Elapsed wall time = 3.637658 seconds 318s *** |--> S.join = 0.131086 seconds 318s *** |--> S.solve = 2.192215 seconds 318s *** |--> S.split = 0.077131 seconds 318s *** |--> Tensor update = 1.235512 seconds 318s *** |--> create = 0.069381 seconds 318s *** |--> destroy = 0.051351 seconds 318s *** |--> disk write = 0.170779 seconds 318s *** |--> disk read = 0.010223 seconds 318s *** |--> calc = 0.933747 seconds 318s *** Disk write bandwidth = 110.991677006083 MB/s 318s *** Disk read bandwidth = 1854.44811418263 MB/s 318s *** Minimum energy = -109.143312452716 318s *** Maximum discarded weight = 0 318s ****************************************************************** 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (0, 1) is -109.143312452716 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (1, 2) is -109.143312452716 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (2, 3) is -109.143312452716 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (3, 4) is -109.143312452716 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (4, 5) is -109.143312452716 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (5, 6) is -109.143312452716 321s Stats: nIt(DAVIDSON) = 1 321s Energy at sites (6, 7) is -109.143312452716 321s Stats: nIt(DAVIDSON) = 1 321s Energy at sites (7, 8) is -109.143312452716 321s Stats: nIt(DAVIDSON) = 1 321s Energy at sites (8, 9) is -109.143312452716 321s Stats: nIt(DAVIDSON) = 1 321s Energy at sites (9, 10) is -109.143312452716 321s ****************************************************************** 321s *** Information on right sweep 1 of instruction 0: 321s *** Elapsed wall time = 2.955321 seconds 321s *** |--> S.join = 0.004005 seconds 321s *** |--> S.solve = 1.787934 seconds 321s *** |--> S.split = 0.096359 seconds 321s *** |--> Tensor update = 1.066097 seconds 321s *** |--> create = 0.07969 seconds 321s *** |--> destroy = 0.003187 seconds 321s *** |--> disk write = 0.053949 seconds 321s *** |--> disk read = 0.016776 seconds 321s *** |--> calc = 0.912466 seconds 321s *** Disk write bandwidth = 351.406385128345 MB/s 321s *** Disk read bandwidth = 1129.8907729746 MB/s 321s *** Minimum energy = -109.143312452716 321s *** Maximum discarded weight = 0 321s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 321s ****************************************************************** 321s *** Information on completed instruction 0: 321s *** The reduced virtual dimension DSU(2) = 500 321s *** The total number of reduced MPS variables = 42088 321s *** Minimum energy encountered during all instructions = -109.143312452716 321s *** Minimum energy encountered during the last sweep = -109.143312452716 321s *** Maximum discarded weight during the last sweep = 0 321s ****************************************************************** 321s Stats: nIt(DAVIDSON) = 6 321s Energy at sites (10, 11) is -109.143312452717 321s Stats: nIt(DAVIDSON) = 8 321s Energy at sites (9, 10) is -109.143312452719 321s Stats: nIt(DAVIDSON) = 10 321s Energy at sites (8, 9) is -109.14331245272 322s Stats: nIt(DAVIDSON) = 11 322s Energy at sites (7, 8) is -109.143312452722 324s Stats: nIt(DAVIDSON) = 15 324s Energy at sites (6, 7) is -109.143312452724 336s Stats: nIt(DAVIDSON) = 15 336s Energy at sites (5, 6) is -109.143312452727 341s Stats: nIt(DAVIDSON) = 8 341s Energy at sites (4, 5) is -109.143312452728 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (3, 4) is -109.143312452728 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (2, 3) is -109.143312452728 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (1, 2) is -109.143312452728 342s ****************************************************************** 342s *** Information on left sweep 0 of instruction 1: 342s *** Elapsed wall time = 20.596595 seconds 342s *** |--> S.join = 0.002394 seconds 342s *** |--> S.solve = 19.547681 seconds 342s *** |--> S.split = 0.189763 seconds 342s *** |--> Tensor update = 0.851976 seconds 343s *** |--> create = 0.164937 seconds 343s *** |--> destroy = 0.002562 seconds 343s *** |--> disk write = 0.095955 seconds 343s *** |--> disk read = 0.011925 seconds 343s *** |--> calc = 0.57656 seconds 343s *** Disk write bandwidth = 197.541009925714 MB/s 343s *** Disk read bandwidth = 1589.77132673284 MB/s 343s *** Minimum energy = -109.143312452728 343s *** Maximum discarded weight = 0 343s ****************************************************************** 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (0, 1) is -109.143312452728 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (1, 2) is -109.143312452728 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (2, 3) is -109.143312452728 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (3, 4) is -109.143312452728 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (4, 5) is -109.143312452728 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (5, 6) is -109.143312452728 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (6, 7) is -109.143312452728 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (7, 8) is -109.143312452728 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (8, 9) is -109.143312452728 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (9, 10) is -109.143312452728 346s ****************************************************************** 346s *** Information on right sweep 0 of instruction 1: 346s *** Elapsed wall time = 4.060826 seconds 346s *** |--> S.join = 0.100327 seconds 346s *** |--> S.solve = 2.412292 seconds 346s *** |--> S.split = 0.020737 seconds 346s *** |--> Tensor update = 1.523412 seconds 346s *** |--> create = 0.254891 seconds 346s *** |--> destroy = 0.003961 seconds 346s *** |--> disk write = 0.073769 seconds 346s *** |--> disk read = 0.016316 seconds 346s *** |--> calc = 1.17444 seconds 346s *** Disk write bandwidth = 256.991731910275 MB/s 346s *** Disk read bandwidth = 1161.74599211951 MB/s 346s *** Minimum energy = -109.143312452728 346s *** Maximum discarded weight = 0 346s *** Energy difference with respect to previous leftright sweep = 1.19086962513393e-11 346s ****************************************************************** 346s *** Information on completed instruction 1: 346s *** The reduced virtual dimension DSU(2) = 1000 346s *** The total number of reduced MPS variables = 42088 346s *** Minimum energy encountered during all instructions = -109.143312452728 346s *** Minimum energy encountered during the last sweep = -109.143312452728 346s *** Maximum discarded weight during the last sweep = 0 346s ****************************************************************** 346s ******************************************** 346s *** 2-RDM and Correlations calculation *** 346s ******************************************** 348s N(N-1) = 90 348s Double trace of DMRG 2-RDM = 90.0000000000002 348s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 348s NOON of irrep Ag = [ 1.98934081800613 , 1.97543589340273 , 0.00997224133123458 , 0.00429459168769719 ]. 348s NOON of irrep B2g = [ 0.0716418903080857 ]. 348s NOON of irrep B3g = [ 0.0716418903070824 ]. 348s NOON of irrep B1u = [ 1.9777603762046 , 0.0224295801808848 , 0.00741953549890407 , 0.000592114463056853 ]. 348s NOON of irrep B2u = [ 1.93473553430555 ]. 348s NOON of irrep B3u = [ 1.93473553430407 ]. 349s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404573629 , 1.35495486999335 , 1.17745864479841 , 0.911363901455085 , 0.255601236521299 , 0.255601236518434 , 0.693543029915248 , 1.13226800428562 , 1.38170397640056 , 0.689762987049945 , 0.243176982768621 , 0.243176982772488 ]. 350s Idistance(0) = 8.76697176634979 350s Idistance(1) = 11.6059903473033 350s Idistance(2) = 19.8581211347431 350s *************************************************** 350s *** Timing information 2-RDM and Correlations *** 350s *************************************************** 350s *** Elapsed wall time = 3.561022 seconds 350s *** |--> MPS gauge change = 0.124007 seconds 350s *** |--> Diagram calc = 0.811976 seconds 350s *** |--> Tensor update = 2.624258 seconds 350s *** |--> create = 0.173796 seconds 350s *** |--> destroy = 0.043952 seconds 350s *** |--> disk write = 0.39675 seconds 350s *** |--> disk read = 0.13994 seconds 350s *** |--> calc = 1.869674 seconds 350s *** Disk write bandwidth = 95.6193218459554 MB/s 350s *** Disk read bandwidth = 271.094511521958 MB/s 350s *************************************************** 350s Info on DMRG::operators rm call to system: 0 350s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626255085 350s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 350s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947315939 350s EdmistonRuedenberg::Optimize : Cost function at start = 7.01431135257139 350s Cost function at stop = 7.72294718493143 350s Gradient norm = 6.83735420971822e-15 after 11 iterations. 350s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.524549200752721 350s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558188849 350s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 350s 350s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 350s Copyright (C) 2013-2021 Sebastian Wouters 350s 350s This program is free software; you can redistribute it and/or modify 350s it under the terms of the GNU General Public License as published by 350s the Free Software Foundation; either version 2 of the License, or 350s (at your option) any later version. 350s 350s This program is distributed in the hope that it will be useful, 350s but WITHOUT ANY WARRANTY; without even the implied warranty of 350s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 350s GNU General Public License for more details. 350s 350s You should have received a copy of the GNU General Public License along 350s with this program; if not, write to the Free Software Foundation, Inc., 350s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 350s 351s Stats: nIt(DAVIDSON) = 8 351s Energy at sites (10, 11) is -102.164735203141 351s Stats: nIt(DAVIDSON) = 9 351s Energy at sites (9, 10) is -103.02365030073 351s Stats: nIt(DAVIDSON) = 12 351s Energy at sites (8, 9) is -104.17760509504 351s Stats: nIt(DAVIDSON) = 13 351s Energy at sites (7, 8) is -105.371231754487 355s Stats: nIt(DAVIDSON) = 30 355s Energy at sites (6, 7) is -107.615413711595 380s Stats: nIt(DAVIDSON) = 32 380s Energy at sites (5, 6) is -109.14935134825 385s Stats: nIt(DAVIDSON) = 11 385s Energy at sites (4, 5) is -109.149378607067 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (3, 4) is -109.149378607067 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (2, 3) is -109.149378607067 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (1, 2) is -109.149378607067 386s ****************************************************************** 386s *** Information on left sweep 0 of instruction 0: 386s *** Elapsed wall time = 35.678102 seconds 386s *** |--> S.join = 0.007206 seconds 386s *** |--> S.solve = 34.455515 seconds 386s *** |--> S.split = 0.130649 seconds 386s *** |--> Tensor update = 1.084136 seconds 386s *** |--> create = 0.149547 seconds 386s *** |--> destroy = 0.002442 seconds 386s *** |--> disk write = 0.04378 seconds 386s *** |--> disk read = 0.112634 seconds 386s *** |--> calc = 0.775701 seconds 386s *** Disk write bandwidth = 432.961343248558 MB/s 386s *** Disk read bandwidth = 168.315278435366 MB/s 386s *** Minimum energy = -109.149378607067 386s *** Maximum discarded weight = 0 386s ****************************************************************** 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (0, 1) is -109.149378607067 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (1, 2) is -109.149378607067 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (2, 3) is -109.149378607067 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (3, 4) is -109.149378607068 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (4, 5) is -109.149378607068 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (5, 6) is -109.149378607067 389s Stats: nIt(DAVIDSON) = 1 389s Energy at sites (6, 7) is -109.149378607068 389s Stats: nIt(DAVIDSON) = 1 389s Energy at sites (7, 8) is -109.149378607067 389s Stats: nIt(DAVIDSON) = 1 389s Energy at sites (8, 9) is -109.149378607067 389s Stats: nIt(DAVIDSON) = 1 389s Energy at sites (9, 10) is -109.149378607067 389s ****************************************************************** 389s *** Information on right sweep 0 of instruction 0: 389s *** Elapsed wall time = 3.135991 seconds 389s *** |--> S.join = 0.20845 seconds 389s *** |--> S.solve = 1.207026 seconds 389s *** |--> S.split = 0.075481 seconds 389s *** |--> Tensor update = 1.644712 seconds 389s *** |--> create = 0.160097 seconds 389s *** |--> destroy = 0.029575 seconds 389s *** |--> disk write = 0.150811 seconds 389s *** |--> disk read = 0.226483 seconds 389s *** |--> calc = 1.077706 seconds 389s *** Disk write bandwidth = 125.707163743288 MB/s 389s *** Disk read bandwidth = 83.693025999399 MB/s 389s *** Minimum energy = -109.149378607068 389s *** Maximum discarded weight = 0 389s *** Energy difference with respect to previous leftright sweep = 109.149378607067 389s ****************************************************************** 389s Stats: nIt(DAVIDSON) = 1 389s Energy at sites (10, 11) is -109.149378607067 389s Stats: nIt(DAVIDSON) = 1 389s Energy at sites (9, 10) is -109.149378607067 389s Stats: nIt(DAVIDSON) = 1 389s Energy at sites (8, 9) is -109.149378607067 390s Stats: nIt(DAVIDSON) = 1 390s Energy at sites (7, 8) is -109.149378607067 390s Stats: nIt(DAVIDSON) = 1 390s Energy at sites (6, 7) is -109.149378607067 390s Stats: nIt(DAVIDSON) = 1 391s Energy at sites (5, 6) is -109.149378607068 391s Stats: nIt(DAVIDSON) = 1 392s Energy at sites (4, 5) is -109.149378607068 392s Stats: nIt(DAVIDSON) = 1 392s Energy at sites (3, 4) is -109.149378607068 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (2, 3) is -109.149378607067 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (1, 2) is -109.149378607067 393s ****************************************************************** 393s *** Information on left sweep 1 of instruction 0: 393s *** Elapsed wall time = 3.484097 seconds 393s *** |--> S.join = 0.009771 seconds 393s *** |--> S.solve = 2.069209 seconds 393s *** |--> S.split = 0.243949 seconds 393s *** |--> Tensor update = 1.160642 seconds 393s *** |--> create = 0.188071 seconds 393s *** |--> destroy = 0.004062 seconds 393s *** |--> disk write = 0.042444 seconds 393s *** |--> disk read = 0.013472 seconds 393s *** |--> calc = 0.912558 seconds 393s *** Disk write bandwidth = 446.589567604888 MB/s 393s *** Disk read bandwidth = 1407.21667690685 MB/s 393s *** Minimum energy = -109.149378607068 393s *** Maximum discarded weight = 0 393s ****************************************************************** 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (0, 1) is -109.149378607067 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (1, 2) is -109.149378607067 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (2, 3) is -109.149378607067 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (3, 4) is -109.149378607068 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (4, 5) is -109.149378607068 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (5, 6) is -109.149378607068 396s Stats: nIt(DAVIDSON) = 1 396s Energy at sites (6, 7) is -109.149378607067 396s Stats: nIt(DAVIDSON) = 1 396s Energy at sites (7, 8) is -109.149378607067 396s Stats: nIt(DAVIDSON) = 1 396s Energy at sites (8, 9) is -109.149378607067 396s Stats: nIt(DAVIDSON) = 1 396s Energy at sites (9, 10) is -109.149378607067 396s ****************************************************************** 396s *** Information on right sweep 1 of instruction 0: 396s *** Elapsed wall time = 3.600934 seconds 396s *** |--> S.join = 0.068229 seconds 396s *** |--> S.solve = 2.193022 seconds 396s *** |--> S.split = 0.123982 seconds 396s *** |--> Tensor update = 1.215133 seconds 396s *** |--> create = 0.236017 seconds 396s *** |--> destroy = 0.002354 seconds 396s *** |--> disk write = 0.023826 seconds 396s *** |--> disk read = 0.041637 seconds 396s *** |--> calc = 0.911276 seconds 396s *** Disk write bandwidth = 795.686354037147 MB/s 396s *** Disk read bandwidth = 455.245277215502 MB/s 396s *** Minimum energy = -109.149378607068 396s *** Maximum discarded weight = 0 396s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 396s ****************************************************************** 396s *** Information on completed instruction 0: 396s *** The reduced virtual dimension DSU(2) = 500 396s *** The total number of reduced MPS variables = 42088 396s *** Minimum energy encountered during all instructions = -109.149378607068 396s *** Minimum energy encountered during the last sweep = -109.149378607068 396s *** Maximum discarded weight during the last sweep = 0 396s ****************************************************************** 396s Stats: nIt(DAVIDSON) = 6 396s Energy at sites (10, 11) is -109.149378607069 396s Stats: nIt(DAVIDSON) = 8 396s Energy at sites (9, 10) is -109.149378607074 397s Stats: nIt(DAVIDSON) = 9 397s Energy at sites (8, 9) is -109.149378607075 397s Stats: nIt(DAVIDSON) = 10 397s Energy at sites (7, 8) is -109.149378607076 400s Stats: nIt(DAVIDSON) = 14 400s Energy at sites (6, 7) is -109.149378607079 412s Stats: nIt(DAVIDSON) = 15 412s Energy at sites (5, 6) is -109.149378607082 419s Stats: nIt(DAVIDSON) = 9 419s Energy at sites (4, 5) is -109.149378607082 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (3, 4) is -109.149378607082 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (2, 3) is -109.149378607082 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (1, 2) is -109.149378607082 419s ****************************************************************** 419s *** Information on left sweep 0 of instruction 1: 419s *** Elapsed wall time = 22.909197 seconds 419s *** |--> S.join = 0.003682 seconds 419s *** |--> S.solve = 21.747115 seconds 419s *** |--> S.split = 0.059541 seconds 419s *** |--> Tensor update = 1.097031 seconds 419s *** |--> create = 0.15229 seconds 419s *** |--> destroy = 0.007945 seconds 419s *** |--> disk write = 0.18419 seconds 419s *** |--> disk read = 0.04318 seconds 419s *** |--> calc = 0.709392 seconds 419s *** Disk write bandwidth = 102.910297016243 MB/s 419s *** Disk read bandwidth = 439.046388867278 MB/s 419s *** Minimum energy = -109.149378607082 419s *** Maximum discarded weight = 0 419s ****************************************************************** 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (0, 1) is -109.149378607082 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (1, 2) is -109.149378607082 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (2, 3) is -109.149378607082 420s Stats: nIt(DAVIDSON) = 1 420s Energy at sites (3, 4) is -109.149378607082 421s Stats: nIt(DAVIDSON) = 1 421s Energy at sites (4, 5) is -109.149378607082 422s Stats: nIt(DAVIDSON) = 1 422s Energy at sites (5, 6) is -109.149378607082 422s Stats: nIt(DAVIDSON) = 1 422s Energy at sites (6, 7) is -109.149378607082 423s Stats: nIt(DAVIDSON) = 1 423s Energy at sites (7, 8) is -109.149378607082 423s Stats: nIt(DAVIDSON) = 1 423s Energy at sites (8, 9) is -109.149378607082 423s Stats: nIt(DAVIDSON) = 1 423s Energy at sites (9, 10) is -109.149378607082 423s ****************************************************************** 423s *** Information on right sweep 0 of instruction 1: 423s *** Elapsed wall time = 3.590834 seconds 423s *** |--> S.join = 0.110743 seconds 423s *** |--> S.solve = 2.283486 seconds 423s *** |--> S.split = 0.156587 seconds 423s *** |--> Tensor update = 1.029436 seconds 423s *** |--> create = 0.072893 seconds 423s *** |--> destroy = 0.001883 seconds 423s *** |--> disk write = 0.133388 seconds 423s *** |--> disk read = 0.064254 seconds 423s *** |--> calc = 0.756989 seconds 423s *** Disk write bandwidth = 142.126901005256 MB/s 423s *** Disk read bandwidth = 295.001830351758 MB/s 423s *** Minimum energy = -109.149378607082 423s *** Maximum discarded weight = 0 423s *** Energy difference with respect to previous leftright sweep = 1.49356083056773e-11 423s ****************************************************************** 423s *** Information on completed instruction 1: 423s *** The reduced virtual dimension DSU(2) = 1000 423s *** The total number of reduced MPS variables = 42088 423s *** Minimum energy encountered during all instructions = -109.149378607082 423s *** Minimum energy encountered during the last sweep = -109.149378607082 423s *** Maximum discarded weight during the last sweep = 0 423s ****************************************************************** 423s ******************************************** 423s *** 2-RDM and Correlations calculation *** 423s ******************************************** 425s N(N-1) = 90 425s Double trace of DMRG 2-RDM = 90.0000000000001 425s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 425s NOON of irrep Ag = [ 1.98861892590081 , 1.97502820963997 , 0.00988280515740328 , 0.00514180126107516 ]. 425s NOON of irrep B2g = [ 0.0701062703834275 ]. 425s NOON of irrep B3g = [ 0.0701062703839161 ]. 425s NOON of irrep B1u = [ 1.97758596088516 , 0.0231015581166063 , 0.00746073420866957 , 0.0015878226813042 ]. 425s NOON of irrep B2u = [ 1.93568982069063 ]. 425s NOON of irrep B3u = [ 1.93568982069103 ]. 426s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.2161397454891 , 1.3714038885418 , 1.2822353408939 , 1.01810798404558 , 0.252505064490691 , 0.25250506449155 , 1.18520320733374 , 0.872667193528429 , 1.38495216266835 , 0.427093499408223 , 0.241122234989733 , 0.241122234988996 ]. 426s Idistance(0) = 8.80571697756266 426s Idistance(1) = 12.3226220369366 426s Idistance(2) = 21.9944373187125 426s *************************************************** 426s *** Timing information 2-RDM and Correlations *** 426s *************************************************** 426s *** Elapsed wall time = 3.219392 seconds 426s *** |--> MPS gauge change = 0.207323 seconds 426s *** |--> Diagram calc = 0.975414 seconds 426s *** |--> Tensor update = 2.034956 seconds 426s *** |--> create = 0.152467 seconds 426s *** |--> destroy = 0.105032 seconds 426s *** |--> disk write = 0.131566 seconds 426s *** |--> disk read = 0.030973 seconds 426s *** |--> calc = 1.614786 seconds 426s *** Disk write bandwidth = 288.349314734679 MB/s 426s *** Disk read bandwidth = 1224.83989094963 MB/s 426s *************************************************** 426s Info on DMRG::operators rm call to system: 0 426s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125590937639 426s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 426s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831962743 426s EdmistonRuedenberg::Optimize : Cost function at start = 7.23663469957656 426s Cost function at stop = 7.8770719110177 426s Gradient norm = 1.71862442249121e-09 after 10 iterations. 426s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.76895269726002 426s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682911606 426s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 426s 426s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 426s Copyright (C) 2013-2021 Sebastian Wouters 426s 426s This program is free software; you can redistribute it and/or modify 426s it under the terms of the GNU General Public License as published by 426s the Free Software Foundation; either version 2 of the License, or 426s (at your option) any later version. 426s 426s This program is distributed in the hope that it will be useful, 426s but WITHOUT ANY WARRANTY; without even the implied warranty of 426s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 426s GNU General Public License for more details. 426s 426s You should have received a copy of the GNU General Public License along 426s with this program; if not, write to the Free Software Foundation, Inc., 426s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 426s 427s Stats: nIt(DAVIDSON) = 8 427s Energy at sites (10, 11) is -101.304873799304 427s Stats: nIt(DAVIDSON) = 14 427s Energy at sites (9, 10) is -102.308023168787 428s Stats: nIt(DAVIDSON) = 18 428s Energy at sites (8, 9) is -103.457963364397 428s Stats: nIt(DAVIDSON) = 22 428s Energy at sites (7, 8) is -105.613337143914 432s Stats: nIt(DAVIDSON) = 28 432s Energy at sites (6, 7) is -107.463565080575 457s Stats: nIt(DAVIDSON) = 36 457s Energy at sites (5, 6) is -109.150905817844 462s Stats: nIt(DAVIDSON) = 10 462s Energy at sites (4, 5) is -109.150914172583 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (3, 4) is -109.150914172583 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (2, 3) is -109.150914172583 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (1, 2) is -109.150914172583 463s ****************************************************************** 463s *** Information on left sweep 0 of instruction 0: 463s *** Elapsed wall time = 35.607268 seconds 463s *** |--> S.join = 0.042941 seconds 463s *** |--> S.solve = 34.563834 seconds 463s *** |--> S.split = 0.072911 seconds 463s *** |--> Tensor update = 0.92688 seconds 463s *** |--> create = 0.115473 seconds 463s *** |--> destroy = 0.022265 seconds 463s *** |--> disk write = 0.035133 seconds 463s *** |--> disk read = 0.019929 seconds 463s *** |--> calc = 0.73405 seconds 463s *** Disk write bandwidth = 539.522602892491 MB/s 463s *** Disk read bandwidth = 951.278191143011 MB/s 463s *** Minimum energy = -109.150914172583 463s *** Maximum discarded weight = 0 463s ****************************************************************** 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (0, 1) is -109.150914172583 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (1, 2) is -109.150914172583 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (2, 3) is -109.150914172583 464s Stats: nIt(DAVIDSON) = 1 464s Energy at sites (3, 4) is -109.150914172583 464s Stats: nIt(DAVIDSON) = 1 464s Energy at sites (4, 5) is -109.150914172583 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (5, 6) is -109.150914172583 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (6, 7) is -109.150914172583 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (7, 8) is -109.150914172583 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (8, 9) is -109.150914172583 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (9, 10) is -109.150914172583 467s ****************************************************************** 467s *** Information on right sweep 0 of instruction 0: 467s *** Elapsed wall time = 3.830989 seconds 467s *** |--> S.join = 0.023767 seconds 467s *** |--> S.solve = 2.164904 seconds 467s *** |--> S.split = 0.026283 seconds 467s *** |--> Tensor update = 1.615474 seconds 467s *** |--> create = 0.105283 seconds 467s *** |--> destroy = 0.00443700000000005 seconds 467s *** |--> disk write = 0.192468 seconds 467s *** |--> disk read = 0.043722 seconds 467s *** |--> calc = 1.26954 seconds 467s *** Disk write bandwidth = 98.4996106952276 MB/s 467s *** Disk read bandwidth = 433.535693870863 MB/s 467s *** Minimum energy = -109.150914172583 467s *** Maximum discarded weight = 0 467s *** Energy difference with respect to previous leftright sweep = 109.150914172583 467s ****************************************************************** 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (10, 11) is -109.150914172583 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (9, 10) is -109.150914172583 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (8, 9) is -109.150914172583 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (7, 8) is -109.150914172583 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (6, 7) is -109.150914172583 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (5, 6) is -109.150914172583 469s Stats: nIt(DAVIDSON) = 1 469s Energy at sites (4, 5) is -109.150914172584 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (3, 4) is -109.150914172583 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (2, 3) is -109.150914172583 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (1, 2) is -109.150914172583 470s ****************************************************************** 470s *** Information on left sweep 1 of instruction 0: 470s *** Elapsed wall time = 3.109221 seconds 470s *** |--> S.join = 0.13298 seconds 470s *** |--> S.solve = 1.554766 seconds 470s *** |--> S.split = 0.224984 seconds 470s *** |--> Tensor update = 1.195363 seconds 470s *** |--> create = 0.230569 seconds 470s *** |--> destroy = 0.002093 seconds 470s *** |--> disk write = 0.116282 seconds 470s *** |--> disk read = 0.01025 seconds 470s *** |--> calc = 0.836135 seconds 470s *** Disk write bandwidth = 163.009301589428 MB/s 470s *** Disk read bandwidth = 1849.56322646723 MB/s 470s *** Minimum energy = -109.150914172584 470s *** Maximum discarded weight = 0 470s ****************************************************************** 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (0, 1) is -109.150914172583 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (1, 2) is -109.150914172583 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (2, 3) is -109.150914172583 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (3, 4) is -109.150914172583 471s Stats: nIt(DAVIDSON) = 1 471s Energy at sites (4, 5) is -109.150914172584 472s Stats: nIt(DAVIDSON) = 1 472s Energy at sites (5, 6) is -109.150914172583 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (6, 7) is -109.150914172583 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (7, 8) is -109.150914172583 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (8, 9) is -109.150914172583 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (9, 10) is -109.150914172583 473s ****************************************************************** 473s *** Information on right sweep 1 of instruction 0: 473s *** Elapsed wall time = 3.477461 seconds 473s *** |--> S.join = 0.174772 seconds 473s *** |--> S.solve = 1.806474 seconds 473s *** |--> S.split = 0.051804 seconds 473s *** |--> Tensor update = 1.441934 seconds 473s *** |--> create = 0.2021 seconds 473s *** |--> destroy = 0.003151 seconds 473s *** |--> disk write = 0.111259 seconds 473s *** |--> disk read = 0.051964 seconds 473s *** |--> calc = 1.073425 seconds 473s *** Disk write bandwidth = 170.395411349096 MB/s 473s *** Disk read bandwidth = 364.772681229734 MB/s 473s *** Minimum energy = -109.150914172584 473s *** Maximum discarded weight = 0 473s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 473s ****************************************************************** 473s *** Information on completed instruction 0: 473s *** The reduced virtual dimension DSU(2) = 500 473s *** The total number of reduced MPS variables = 42088 473s *** Minimum energy encountered during all instructions = -109.150914172584 473s *** Minimum energy encountered during the last sweep = -109.150914172584 473s *** Maximum discarded weight during the last sweep = 0 473s ****************************************************************** 473s Stats: nIt(DAVIDSON) = 6 473s Energy at sites (10, 11) is -109.150914172588 473s Stats: nIt(DAVIDSON) = 9 473s Energy at sites (9, 10) is -109.150914172595 473s Stats: nIt(DAVIDSON) = 9 473s Energy at sites (8, 9) is -109.150914172596 474s Stats: nIt(DAVIDSON) = 10 474s Energy at sites (7, 8) is -109.150914172597 476s Stats: nIt(DAVIDSON) = 14 476s Energy at sites (6, 7) is -109.150914172599 486s Stats: nIt(DAVIDSON) = 15 486s Energy at sites (5, 6) is -109.150914172603 491s Stats: nIt(DAVIDSON) = 9 491s Energy at sites (4, 5) is -109.150914172603 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (3, 4) is -109.150914172603 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (2, 3) is -109.150914172603 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (1, 2) is -109.150914172603 492s ****************************************************************** 492s *** Information on left sweep 0 of instruction 1: 492s *** Elapsed wall time = 18.642645 seconds 492s *** |--> S.join = 0.091497 seconds 492s *** |--> S.solve = 17.119102 seconds 492s *** |--> S.split = 0.160965 seconds 492s *** |--> Tensor update = 1.270498 seconds 492s *** |--> create = 0.13862 seconds 492s *** |--> destroy = 0.108839 seconds 492s *** |--> disk write = 0.072318 seconds 492s *** |--> disk read = 0.084027 seconds 492s *** |--> calc = 0.866659 seconds 492s *** Disk write bandwidth = 262.106911245083 MB/s 492s *** Disk read bandwidth = 225.618230703096 MB/s 492s *** Minimum energy = -109.150914172603 492s *** Maximum discarded weight = 0 492s ****************************************************************** 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (0, 1) is -109.150914172603 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (1, 2) is -109.150914172603 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (2, 3) is -109.150914172603 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (3, 4) is -109.150914172603 493s Stats: nIt(DAVIDSON) = 1 493s Energy at sites (4, 5) is -109.150914172603 493s Stats: nIt(DAVIDSON) = 1 493s Energy at sites (5, 6) is -109.150914172603 494s Stats: nIt(DAVIDSON) = 1 494s Energy at sites (6, 7) is -109.150914172603 494s Stats: nIt(DAVIDSON) = 1 494s Energy at sites (7, 8) is -109.150914172603 494s Stats: nIt(DAVIDSON) = 1 494s Energy at sites (8, 9) is -109.150914172603 494s Stats: nIt(DAVIDSON) = 1 494s Energy at sites (9, 10) is -109.150914172603 494s ****************************************************************** 494s *** Information on right sweep 0 of instruction 1: 494s *** Elapsed wall time = 2.148994 seconds 494s *** |--> S.join = 0.026557 seconds 494s *** |--> S.solve = 1.035897 seconds 494s *** |--> S.split = 0.048889 seconds 494s *** |--> Tensor update = 1.036914 seconds 494s *** |--> create = 0.074198 seconds 494s *** |--> destroy = 0.008346 seconds 494s *** |--> disk write = 0.029474 seconds 494s *** |--> disk read = 0.046478 seconds 494s *** |--> calc = 0.878393 seconds 494s *** Disk write bandwidth = 643.211748364289 MB/s 494s *** Disk read bandwidth = 407.828383480827 MB/s 494s *** Minimum energy = -109.150914172603 494s *** Maximum discarded weight = 0 494s *** Energy difference with respect to previous leftright sweep = 1.98667748918524e-11 494s ****************************************************************** 494s *** Information on completed instruction 1: 494s *** The reduced virtual dimension DSU(2) = 1000 494s *** The total number of reduced MPS variables = 42088 494s *** Minimum energy encountered during all instructions = -109.150914172603 494s *** Minimum energy encountered during the last sweep = -109.150914172603 494s *** Maximum discarded weight during the last sweep = 0 494s ****************************************************************** 494s ******************************************** 494s *** 2-RDM and Correlations calculation *** 494s ******************************************** 496s N(N-1) = 90 496s Double trace of DMRG 2-RDM = 90.0000000000001 496s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 496s NOON of irrep Ag = [ 1.98864246342568 , 1.97519337912855 , 0.00985677964970141 , 0.00495862581952608 ]. 496s NOON of irrep B2g = [ 0.069837326070362 ]. 496s NOON of irrep B3g = [ 0.0698373260702899 ]. 496s NOON of irrep B1u = [ 1.97763471148027 , 0.0232962910517351 , 0.00728450232998925 , 0.00165114695592497 ]. 496s NOON of irrep B2u = [ 1.93590372400902 ]. 496s NOON of irrep B3u = [ 1.93590372400896 ]. 497s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.20957616533827 , 1.37743596557976 , 1.32233847822026 , 1.05815443557737 , 0.251680292826213 , 0.25168029282608 , 0.997129133869344 , 1.23868729803675 , 1.38041394514339 , 0.274752993047832 , 0.240397040762646 , 0.240397040762765 ]. 497s Idistance(0) = 8.87873561985491 497s Idistance(1) = 11.7868335647148 497s Idistance(2) = 19.9406403731882 497s *************************************************** 497s *** Timing information 2-RDM and Correlations *** 497s *************************************************** 497s *** Elapsed wall time = 2.702895 seconds 497s *** |--> MPS gauge change = 0.089273 seconds 497s *** |--> Diagram calc = 0.904663 seconds 497s *** |--> Tensor update = 1.707638 seconds 497s *** |--> create = 0.143282 seconds 497s *** |--> destroy = 0.007409 seconds 497s *** |--> disk write = 0.090119 seconds 497s *** |--> disk read = 0.067738 seconds 497s *** |--> calc = 1.398966 seconds 497s *** Disk write bandwidth = 420.965234216789 MB/s 497s *** Disk read bandwidth = 560.054414691647 MB/s 497s *************************************************** 497s Info on DMRG::operators rm call to system: 0 497s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925349198 497s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 497s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149148496 497s EdmistonRuedenberg::Optimize : Cost function at start = 7.22285801683084 497s Cost function at stop = 7.9140332624733 497s Gradient norm = 8.62969171155384e-11 after 8 iterations. 497s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.589054660384309 497s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480785199 497s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 497s 497s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 497s Copyright (C) 2013-2021 Sebastian Wouters 497s 497s This program is free software; you can redistribute it and/or modify 497s it under the terms of the GNU General Public License as published by 497s the Free Software Foundation; either version 2 of the License, or 497s (at your option) any later version. 497s 497s This program is distributed in the hope that it will be useful, 497s but WITHOUT ANY WARRANTY; without even the implied warranty of 497s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 497s GNU General Public License for more details. 497s 497s You should have received a copy of the GNU General Public License along 497s with this program; if not, write to the Free Software Foundation, Inc., 497s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 497s 499s Stats: nIt(DAVIDSON) = 8 499s Energy at sites (10, 11) is -101.468231546915 499s Stats: nIt(DAVIDSON) = 9 499s Energy at sites (9, 10) is -102.319597874405 499s Stats: nIt(DAVIDSON) = 22 499s Energy at sites (8, 9) is -103.17028103663 499s Stats: nIt(DAVIDSON) = 15 499s Energy at sites (7, 8) is -105.306918264491 503s Stats: nIt(DAVIDSON) = 28 503s Energy at sites (6, 7) is -107.350993205385 532s Stats: nIt(DAVIDSON) = 37 532s Energy at sites (5, 6) is -109.151027510395 538s Stats: nIt(DAVIDSON) = 10 538s Energy at sites (4, 5) is -109.151034664739 538s Stats: nIt(DAVIDSON) = 1 538s Energy at sites (3, 4) is -109.151034664739 538s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (2, 3) is -109.151034664739 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (1, 2) is -109.151034664739 539s ****************************************************************** 539s *** Information on left sweep 0 of instruction 0: 539s *** Elapsed wall time = 40.47606 seconds 539s *** |--> S.join = 0.025841 seconds 539s *** |--> S.solve = 39.291087 seconds 539s *** |--> S.split = 0.226773 seconds 539s *** |--> Tensor update = 0.931543 seconds 539s *** |--> create = 0.077162 seconds 539s *** |--> destroy = 0.001868 seconds 539s *** |--> disk write = 0.17512 seconds 539s *** |--> disk read = 0.050193 seconds 539s *** |--> calc = 0.627123 seconds 539s *** Disk write bandwidth = 108.24033581214 MB/s 539s *** Disk read bandwidth = 377.702529661289 MB/s 539s *** Minimum energy = -109.151034664739 539s *** Maximum discarded weight = 0 539s ****************************************************************** 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (0, 1) is -109.151034664739 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (1, 2) is -109.151034664739 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (2, 3) is -109.151034664739 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (3, 4) is -109.151034664739 540s Stats: nIt(DAVIDSON) = 1 540s Energy at sites (4, 5) is -109.151034664739 540s Stats: nIt(DAVIDSON) = 1 540s Energy at sites (5, 6) is -109.151034664739 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (6, 7) is -109.151034664739 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (7, 8) is -109.151034664739 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (8, 9) is -109.151034664739 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (9, 10) is -109.151034664739 541s ****************************************************************** 541s *** Information on right sweep 0 of instruction 0: 541s *** Elapsed wall time = 2.875268 seconds 541s *** |--> S.join = 0.012679 seconds 541s *** |--> S.solve = 1.551852 seconds 541s *** |--> S.split = 0.010829 seconds 541s *** |--> Tensor update = 1.296145 seconds 541s *** |--> create = 0.037365 seconds 541s *** |--> destroy = 0.002255 seconds 541s *** |--> disk write = 0.11786 seconds 541s *** |--> disk read = 0.009732 seconds 541s *** |--> calc = 1.128908 seconds 541s *** Disk write bandwidth = 160.852053888419 MB/s 541s *** Disk read bandwidth = 1947.70320668125 MB/s 541s *** Minimum energy = -109.151034664739 541s *** Maximum discarded weight = 0 541s *** Energy difference with respect to previous leftright sweep = 109.151034664739 541s ****************************************************************** 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (10, 11) is -109.151034664739 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (9, 10) is -109.151034664739 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (8, 9) is -109.151034664739 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (7, 8) is -109.151034664739 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (6, 7) is -109.151034664739 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (5, 6) is -109.151034664739 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (4, 5) is -109.151034664739 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (3, 4) is -109.151034664739 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (2, 3) is -109.151034664739 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (1, 2) is -109.151034664739 544s ****************************************************************** 544s *** Information on left sweep 1 of instruction 0: 544s *** Elapsed wall time = 2.986412 seconds 544s *** |--> S.join = 0.123111 seconds 544s *** |--> S.solve = 1.717253 seconds 544s *** |--> S.split = 0.05527 seconds 544s *** |--> Tensor update = 1.087309 seconds 544s *** |--> create = 0.060569 seconds 544s *** |--> destroy = 0.002132 seconds 544s *** |--> disk write = 0.057808 seconds 544s *** |--> disk read = 0.020924 seconds 544s *** |--> calc = 0.945845 seconds 544s *** Disk write bandwidth = 327.896616513664 MB/s 544s *** Disk read bandwidth = 906.042012583113 MB/s 544s *** Minimum energy = -109.151034664739 544s *** Maximum discarded weight = 0 544s ****************************************************************** 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (0, 1) is -109.151034664739 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (1, 2) is -109.151034664739 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (2, 3) is -109.151034664739 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (3, 4) is -109.151034664739 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (4, 5) is -109.151034664739 546s Stats: nIt(DAVIDSON) = 1 546s Energy at sites (5, 6) is -109.151034664739 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (6, 7) is -109.151034664739 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (7, 8) is -109.151034664739 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (8, 9) is -109.151034664739 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (9, 10) is -109.151034664739 548s ****************************************************************** 548s *** Information on right sweep 1 of instruction 0: 548s *** Elapsed wall time = 3.120616 seconds 548s *** |--> S.join = 0.023233 seconds 548s *** |--> S.solve = 1.836464 seconds 548s *** |--> S.split = 0.030449 seconds 548s *** |--> Tensor update = 1.224002 seconds 548s *** |--> create = 0.144674 seconds 548s *** |--> destroy = 0.007061 seconds 548s *** |--> disk write = 0.215849 seconds 548s *** |--> disk read = 0.047878 seconds 548s *** |--> calc = 0.808503 seconds 548s *** Disk write bandwidth = 87.8300250234611 MB/s 548s *** Disk read bandwidth = 395.903078813273 MB/s 548s *** Minimum energy = -109.151034664739 548s *** Maximum discarded weight = 0 548s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 548s ****************************************************************** 548s *** Information on completed instruction 0: 548s *** The reduced virtual dimension DSU(2) = 500 548s *** The total number of reduced MPS variables = 42088 548s *** Minimum energy encountered during all instructions = -109.151034664739 548s *** Minimum energy encountered during the last sweep = -109.151034664739 548s *** Maximum discarded weight during the last sweep = 0 548s ****************************************************************** 548s Stats: nIt(DAVIDSON) = 6 548s Energy at sites (10, 11) is -109.151034664744 548s Stats: nIt(DAVIDSON) = 9 548s Energy at sites (9, 10) is -109.151034664753 548s Stats: nIt(DAVIDSON) = 9 548s Energy at sites (8, 9) is -109.151034664754 548s Stats: nIt(DAVIDSON) = 10 548s Energy at sites (7, 8) is -109.151034664755 551s Stats: nIt(DAVIDSON) = 15 551s Energy at sites (6, 7) is -109.151034664758 563s Stats: nIt(DAVIDSON) = 15 563s Energy at sites (5, 6) is -109.151034664763 568s Stats: nIt(DAVIDSON) = 9 568s Energy at sites (4, 5) is -109.151034664763 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (3, 4) is -109.151034664763 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (2, 3) is -109.151034664763 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (1, 2) is -109.151034664763 568s ****************************************************************** 568s *** Information on left sweep 0 of instruction 1: 568s *** Elapsed wall time = 20.935558 seconds 568s *** |--> S.join = 0.127179 seconds 568s *** |--> S.solve = 19.688122 seconds 568s *** |--> S.split = 0.049002 seconds 568s *** |--> Tensor update = 1.070819 seconds 568s *** |--> create = 0.108864 seconds 568s *** |--> destroy = 0.002169 seconds 568s *** |--> disk write = 0.110408 seconds 568s *** |--> disk read = 0.095977 seconds 568s *** |--> calc = 0.753362 seconds 568s *** Disk write bandwidth = 171.681831093959 MB/s 568s *** Disk read bandwidth = 197.526731105255 MB/s 568s *** Minimum energy = -109.151034664763 568s *** Maximum discarded weight = 0 568s ****************************************************************** 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (0, 1) is -109.151034664763 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (1, 2) is -109.151034664763 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (2, 3) is -109.151034664763 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (3, 4) is -109.151034664763 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (4, 5) is -109.151034664763 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (5, 6) is -109.151034664763 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (6, 7) is -109.151034664763 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (7, 8) is -109.151034664763 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (8, 9) is -109.151034664763 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (9, 10) is -109.151034664763 570s ****************************************************************** 570s *** Information on right sweep 0 of instruction 1: 570s *** Elapsed wall time = 1.917213 seconds 570s *** |--> S.join = 0.002101 seconds 570s *** |--> S.solve = 0.674638 seconds 570s *** |--> S.split = 0.047414 seconds 570s *** |--> Tensor update = 1.175657 seconds 570s *** |--> create = 0.0302 seconds 570s *** |--> destroy = 0.003316 seconds 570s *** |--> disk write = 0.098849 seconds 570s *** |--> disk read = 0.010155 seconds 570s *** |--> calc = 1.033116 seconds 570s *** Disk write bandwidth = 191.787707223028 MB/s 570s *** Disk read bandwidth = 1866.57288108536 MB/s 570s *** Minimum energy = -109.151034664763 570s *** Maximum discarded weight = 0 570s *** Energy difference with respect to previous leftright sweep = 2.35473862630897e-11 570s ****************************************************************** 570s *** Information on completed instruction 1: 570s *** The reduced virtual dimension DSU(2) = 1000 570s *** The total number of reduced MPS variables = 42088 570s *** Minimum energy encountered during all instructions = -109.151034664763 570s *** Minimum energy encountered during the last sweep = -109.151034664763 570s *** Maximum discarded weight during the last sweep = 0 570s ****************************************************************** 570s ******************************************** 570s *** 2-RDM and Correlations calculation *** 570s ******************************************** 572s N(N-1) = 90 572s Double trace of DMRG 2-RDM = 90 572s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 572s NOON of irrep Ag = [ 1.98869660454224 , 1.9753084426629 , 0.00985101901716772 , 0.00479449839436809 ]. 572s NOON of irrep B2g = [ 0.0697683231357402 ]. 572s NOON of irrep B3g = [ 0.0697683231359111 ]. 572s NOON of irrep B1u = [ 1.97772256216868 , 0.0233101297819602 , 0.00722894183465938 , 0.00160659948503307 ]. 572s NOON of irrep B2u = [ 1.93597227792066 ]. 572s NOON of irrep B3u = [ 1.93597227792068 ]. 573s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695776256 , 1.33488141752199 , 1.37923980298316 , 1.2056941582299 , 0.251426440776039 , 0.251426440776558 , 1.03706351508268 , 1.36923058156204 , 1.26780149232636 , 0.232057489467003 , 0.24014275220272 , 0.240142752202512 ]. 573s Idistance(0) = 8.93895094411887 573s Idistance(1) = 11.681513145496 573s Idistance(2) = 19.883414845904 573s *************************************************** 573s *** Timing information 2-RDM and Correlations *** 573s *************************************************** 573s *** Elapsed wall time = 2.985006 seconds 573s *** |--> MPS gauge change = 0.078677 seconds 573s *** |--> Diagram calc = 0.388265 seconds 573s *** |--> Tensor update = 2.516677 seconds 573s *** |--> create = 0.337358 seconds 573s *** |--> destroy = 0.00572000000000001 seconds 573s *** |--> disk write = 0.358951 seconds 573s *** |--> disk read = 0.033743 seconds 573s *** |--> calc = 1.780755 seconds 573s *** Disk write bandwidth = 105.688425279168 MB/s 573s *** Disk read bandwidth = 1124.29143651669 MB/s 573s *************************************************** 573s Info on DMRG::operators rm call to system: 0 574s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128511994 574s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 574s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246456948 574s EdmistonRuedenberg::Optimize : Cost function at start = 7.57232068172472 574s Cost function at stop = 7.9210545305276 574s Gradient norm = 7.83549842118671e-16 after 10 iterations. 574s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.629582169261587 574s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844224963 574s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 574s 574s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 574s Copyright (C) 2013-2021 Sebastian Wouters 574s 574s This program is free software; you can redistribute it and/or modify 574s it under the terms of the GNU General Public License as published by 574s the Free Software Foundation; either version 2 of the License, or 574s (at your option) any later version. 574s 574s This program is distributed in the hope that it will be useful, 574s but WITHOUT ANY WARRANTY; without even the implied warranty of 574s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 574s GNU General Public License for more details. 574s 574s You should have received a copy of the GNU General Public License along 574s with this program; if not, write to the Free Software Foundation, Inc., 574s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 574s 575s Stats: nIt(DAVIDSON) = 8 575s Energy at sites (10, 11) is -101.327845293656 575s Stats: nIt(DAVIDSON) = 13 575s Energy at sites (9, 10) is -101.812278694888 575s Stats: nIt(DAVIDSON) = 18 575s Energy at sites (8, 9) is -103.294146569183 576s Stats: nIt(DAVIDSON) = 19 576s Energy at sites (7, 8) is -105.008951440868 580s Stats: nIt(DAVIDSON) = 27 580s Energy at sites (6, 7) is -107.639920163307 604s Stats: nIt(DAVIDSON) = 36 604s Energy at sites (5, 6) is -109.151037283883 611s Stats: nIt(DAVIDSON) = 10 611s Energy at sites (4, 5) is -109.151042624482 611s Stats: nIt(DAVIDSON) = 1 611s Energy at sites (3, 4) is -109.151042624482 612s Stats: nIt(DAVIDSON) = 1 612s Energy at sites (2, 3) is -109.151042624482 612s Stats: nIt(DAVIDSON) = 1 612s Energy at sites (1, 2) is -109.151042624482 612s ****************************************************************** 612s *** Information on left sweep 0 of instruction 0: 612s *** Elapsed wall time = 36.709993 seconds 612s *** |--> S.join = 0.027748 seconds 612s *** |--> S.solve = 35.687805 seconds 612s *** |--> S.split = 0.032703 seconds 612s *** |--> Tensor update = 0.961211 seconds 612s *** |--> create = 0.116652 seconds 612s *** |--> destroy = 0.028223 seconds 612s *** |--> disk write = 0.123723 seconds 612s *** |--> disk read = 0.023163 seconds 612s *** |--> calc = 0.669421 seconds 612s *** Disk write bandwidth = 153.205528538929 MB/s 612s *** Disk read bandwidth = 818.461471799381 MB/s 612s *** Minimum energy = -109.151042624482 612s *** Maximum discarded weight = 0 612s ****************************************************************** 612s Stats: nIt(DAVIDSON) = 1 612s Energy at sites (0, 1) is -109.151042624482 612s Stats: nIt(DAVIDSON) = 1 612s Energy at sites (1, 2) is -109.151042624482 612s Stats: nIt(DAVIDSON) = 1 612s Energy at sites (2, 3) is -109.151042624482 612s Stats: nIt(DAVIDSON) = 1 612s Energy at sites (3, 4) is -109.151042624482 612s Stats: nIt(DAVIDSON) = 1 612s Energy at sites (4, 5) is -109.151042624482 614s Stats: nIt(DAVIDSON) = 1 614s Energy at sites (5, 6) is -109.151042624482 614s Stats: nIt(DAVIDSON) = 1 614s Energy at sites (6, 7) is -109.151042624482 615s Stats: nIt(DAVIDSON) = 1 615s Energy at sites (7, 8) is -109.151042624482 615s Stats: nIt(DAVIDSON) = 1 615s Energy at sites (8, 9) is -109.151042624482 615s Stats: nIt(DAVIDSON) = 1 615s Energy at sites (9, 10) is -109.151042624482 615s ****************************************************************** 615s *** Information on right sweep 0 of instruction 0: 615s *** Elapsed wall time = 2.961184 seconds 615s *** |--> S.join = 0.099122 seconds 615s *** |--> S.solve = 1.589342 seconds 615s *** |--> S.split = 0.012954 seconds 615s *** |--> Tensor update = 1.259081 seconds 615s *** |--> create = 0.108778 seconds 615s *** |--> destroy = 0.002222 seconds 615s *** |--> disk write = 0.113813 seconds 615s *** |--> disk read = 0.072261 seconds 615s *** |--> calc = 0.961975 seconds 615s *** Disk write bandwidth = 166.571684001731 MB/s 615s *** Disk read bandwidth = 262.313663074437 MB/s 615s *** Minimum energy = -109.151042624482 615s *** Maximum discarded weight = 0 615s *** Energy difference with respect to previous leftright sweep = 109.151042624482 615s ****************************************************************** 615s Stats: nIt(DAVIDSON) = 1 615s Energy at sites (10, 11) is -109.151042624482 615s Stats: nIt(DAVIDSON) = 1 615s Energy at sites (9, 10) is -109.151042624482 615s Stats: nIt(DAVIDSON) = 1 615s Energy at sites (8, 9) is -109.151042624482 615s Stats: nIt(DAVIDSON) = 1 615s Energy at sites (7, 8) is -109.151042624482 615s Stats: nIt(DAVIDSON) = 1 615s Energy at sites (6, 7) is -109.151042624482 616s Stats: nIt(DAVIDSON) = 1 616s Energy at sites (5, 6) is -109.151042624482 616s Stats: nIt(DAVIDSON) = 1 616s Energy at sites (4, 5) is -109.151042624482 617s Stats: nIt(DAVIDSON) = 1 617s Energy at sites (3, 4) is -109.151042624482 617s Stats: nIt(DAVIDSON) = 1 617s Energy at sites (2, 3) is -109.151042624482 617s Stats: nIt(DAVIDSON) = 1 617s Energy at sites (1, 2) is -109.151042624482 617s ****************************************************************** 617s *** Information on left sweep 1 of instruction 0: 617s *** Elapsed wall time = 2.476802 seconds 617s *** |--> S.join = 0.032413 seconds 617s *** |--> S.solve = 1.429202 seconds 617s *** |--> S.split = 0.040573 seconds 617s *** |--> Tensor update = 0.974014 seconds 617s *** |--> create = 0.187071 seconds 617s *** |--> destroy = 0.002479 seconds 617s *** |--> disk write = 0.047623 seconds 617s *** |--> disk read = 0.011008 seconds 617s *** |--> calc = 0.725807 seconds 617s *** Disk write bandwidth = 398.022963849859 MB/s 617s *** Disk read bandwidth = 1722.20413074937 MB/s 617s *** Minimum energy = -109.151042624482 617s *** Maximum discarded weight = 0 617s ****************************************************************** 617s Stats: nIt(DAVIDSON) = 1 617s Energy at sites (0, 1) is -109.151042624482 617s Stats: nIt(DAVIDSON) = 1 617s Energy at sites (1, 2) is -109.151042624482 617s Stats: nIt(DAVIDSON) = 1 617s Energy at sites (2, 3) is -109.151042624482 617s Stats: nIt(DAVIDSON) = 1 617s Energy at sites (3, 4) is -109.151042624482 618s Stats: nIt(DAVIDSON) = 1 618s Energy at sites (4, 5) is -109.151042624482 619s Stats: nIt(DAVIDSON) = 1 619s Energy at sites (5, 6) is -109.151042624482 620s Stats: nIt(DAVIDSON) = 1 620s Energy at sites (6, 7) is -109.151042624482 620s Stats: nIt(DAVIDSON) = 1 620s Energy at sites (7, 8) is -109.151042624482 620s Stats: nIt(DAVIDSON) = 1 620s Energy at sites (8, 9) is -109.151042624482 620s Stats: nIt(DAVIDSON) = 1 620s Energy at sites (9, 10) is -109.151042624482 620s ****************************************************************** 620s *** Information on right sweep 1 of instruction 0: 620s *** Elapsed wall time = 3.086367 seconds 620s *** |--> S.join = 0.061647 seconds 620s *** |--> S.solve = 2.058354 seconds 620s *** |--> S.split = 0.030728 seconds 620s *** |--> Tensor update = 0.928018 seconds 620s *** |--> create = 0.058298 seconds 620s *** |--> destroy = 0.002224 seconds 620s *** |--> disk write = 0.093853 seconds 620s *** |--> disk read = 0.020962 seconds 620s *** |--> calc = 0.752654 seconds 620s *** Disk write bandwidth = 201.996985405784 MB/s 620s *** Disk read bandwidth = 904.257590278689 MB/s 620s *** Minimum energy = -109.151042624482 620s *** Maximum discarded weight = 0 620s *** Energy difference with respect to previous leftright sweep = 5.6843418860808e-14 620s ****************************************************************** 620s *** Information on completed instruction 0: 620s *** The reduced virtual dimension DSU(2) = 500 620s *** The total number of reduced MPS variables = 42088 620s *** Minimum energy encountered during all instructions = -109.151042624482 620s *** Minimum energy encountered during the last sweep = -109.151042624482 620s *** Maximum discarded weight during the last sweep = 0 620s ****************************************************************** 620s Stats: nIt(DAVIDSON) = 6 620s Energy at sites (10, 11) is -109.151042624485 620s Stats: nIt(DAVIDSON) = 8 620s Energy at sites (9, 10) is -109.151042624491 620s Stats: nIt(DAVIDSON) = 9 620s Energy at sites (8, 9) is -109.151042624493 621s Stats: nIt(DAVIDSON) = 11 621s Energy at sites (7, 8) is -109.151042624494 623s Stats: nIt(DAVIDSON) = 15 623s Energy at sites (6, 7) is -109.151042624496 635s Stats: nIt(DAVIDSON) = 15 635s Energy at sites (5, 6) is -109.151042624501 639s Stats: nIt(DAVIDSON) = 8 639s Energy at sites (4, 5) is -109.151042624501 640s Stats: nIt(DAVIDSON) = 1 640s Energy at sites (3, 4) is -109.151042624501 640s Stats: nIt(DAVIDSON) = 1 640s Energy at sites (2, 3) is -109.151042624501 640s Stats: nIt(DAVIDSON) = 1 640s Energy at sites (1, 2) is -109.151042624501 640s ****************************************************************** 640s *** Information on left sweep 0 of instruction 1: 640s *** Elapsed wall time = 19.910345 seconds 640s *** |--> S.join = 0.003746 seconds 640s *** |--> S.solve = 19.083001 seconds 640s *** |--> S.split = 0.099093 seconds 640s *** |--> Tensor update = 0.719046 seconds 640s *** |--> create = 0.063691 seconds 640s *** |--> destroy = 0.003007 seconds 640s *** |--> disk write = 0.054361 seconds 640s *** |--> disk read = 0.103486 seconds 640s *** |--> calc = 0.494472 seconds 640s *** Disk write bandwidth = 348.688353919572 MB/s 640s *** Disk read bandwidth = 183.194084912829 MB/s 640s *** Minimum energy = -109.151042624501 640s *** Maximum discarded weight = 0 640s ****************************************************************** 640s Stats: nIt(DAVIDSON) = 1 640s Energy at sites (0, 1) is -109.151042624501 640s Stats: nIt(DAVIDSON) = 1 640s Energy at sites (1, 2) is -109.151042624501 640s Stats: nIt(DAVIDSON) = 1 640s Energy at sites (2, 3) is -109.151042624501 640s Stats: nIt(DAVIDSON) = 1 640s Energy at sites (3, 4) is -109.151042624501 640s Stats: nIt(DAVIDSON) = 1 641s Energy at sites (4, 5) is -109.151042624501 642s Stats: nIt(DAVIDSON) = 1 642s Energy at sites (5, 6) is -109.151042624501 642s Stats: nIt(DAVIDSON) = 1 642s Energy at sites (6, 7) is -109.151042624501 642s Stats: nIt(DAVIDSON) = 1 642s Energy at sites (7, 8) is -109.151042624501 642s Stats: nIt(DAVIDSON) = 1 642s Energy at sites (8, 9) is -109.151042624501 642s Stats: nIt(DAVIDSON) = 1 642s Energy at sites (9, 10) is -109.151042624501 642s ****************************************************************** 642s *** Information on right sweep 0 of instruction 1: 642s *** Elapsed wall time = 2.356088 seconds 642s *** |--> S.join = 0.011879 seconds 642s *** |--> S.solve = 1.110118 seconds 642s *** |--> S.split = 0.065237 seconds 642s *** |--> Tensor update = 1.155296 seconds 642s *** |--> create = 0.029938 seconds 642s *** |--> destroy = 0.002259 seconds 642s *** |--> disk write = 0.032533 seconds 642s *** |--> disk read = 0.009519 seconds 642s *** |--> calc = 1.08103 seconds 642s *** Disk write bandwidth = 582.732089610213 MB/s 642s *** Disk read bandwidth = 1991.28559800629 MB/s 642s *** Minimum energy = -109.151042624501 642s *** Maximum discarded weight = 0 642s *** Energy difference with respect to previous leftright sweep = 1.85593762580538e-11 642s ****************************************************************** 642s *** Information on completed instruction 1: 642s *** The reduced virtual dimension DSU(2) = 1000 642s *** The total number of reduced MPS variables = 42088 642s *** Minimum energy encountered during all instructions = -109.151042624501 642s *** Minimum energy encountered during the last sweep = -109.151042624501 642s *** Maximum discarded weight during the last sweep = 0 642s ****************************************************************** 642s ******************************************** 642s *** 2-RDM and Correlations calculation *** 642s ******************************************** 644s N(N-1) = 90 644s Double trace of DMRG 2-RDM = 90 644s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 644s NOON of irrep Ag = [ 1.98870782892864 , 1.97534498486335 , 0.00984781956451002 , 0.00473493288693873 ]. 644s NOON of irrep B2g = [ 0.0697543096213616 ]. 644s NOON of irrep B3g = [ 0.0697543096216923 ]. 644s NOON of irrep B1u = [ 1.97775023117648 , 0.0233165020522116 , 0.00721349789186085 , 0.00160000350596304 ]. 644s NOON of irrep B2u = [ 1.93598778994334 ]. 644s NOON of irrep B3u = [ 1.93598778994365 ]. 645s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.20424666009824 , 1.37979266035689 , 1.33875975828353 , 1.07468629740272 , 0.251370268445725 , 0.251370268446318 , 1.04227641950327 , 1.36623151241596 , 1.27402408072772 , 0.225833725190739 , 0.240083457732001 , 0.240083457731425 ]. 645s Idistance(0) = 8.93656918204891 645s Idistance(1) = 11.6403272730382 645s Idistance(2) = 19.2781724669581 645s *************************************************** 645s *** Timing information 2-RDM and Correlations *** 645s *************************************************** 645s *** Elapsed wall time = 2.472223 seconds 645s *** |--> MPS gauge change = 0.157666 seconds 645s *** |--> Diagram calc = 0.486183 seconds 645s *** |--> Tensor update = 1.826932 seconds 645s *** |--> create = 0.222917 seconds 645s *** |--> destroy = 0.005343 seconds 645s *** |--> disk write = 0.328471 seconds 645s *** |--> disk read = 0.044 seconds 645s *** |--> calc = 1.226064 seconds 645s *** Disk write bandwidth = 115.495632620179 MB/s 645s *** Disk read bandwidth = 862.203771417791 MB/s 645s *************************************************** 645s Info on DMRG::operators rm call to system: 0 645s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431794971412 645s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 645s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331989524374 645s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 645s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 5.7772636974067e-14 645s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 645s 645s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 645s Copyright (C) 2013-2021 Sebastian Wouters 645s 645s This program is free software; you can redistribute it and/or modify 645s it under the terms of the GNU General Public License as published by 645s the Free Software Foundation; either version 2 of the License, or 645s (at your option) any later version. 645s 645s This program is distributed in the hope that it will be useful, 645s but WITHOUT ANY WARRANTY; without even the implied warranty of 645s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 645s GNU General Public License for more details. 645s 645s You should have received a copy of the GNU General Public License along 645s with this program; if not, write to the Free Software Foundation, Inc., 645s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 645s 646s Stats: nIt(DAVIDSON) = 8 646s Energy at sites (10, 11) is -101.392080847942 646s Stats: nIt(DAVIDSON) = 10 646s Energy at sites (9, 10) is -102.140518982102 646s Stats: nIt(DAVIDSON) = 21 646s Energy at sites (8, 9) is -103.053549416333 647s Stats: nIt(DAVIDSON) = 21 647s Energy at sites (7, 8) is -105.033410340122 651s Stats: nIt(DAVIDSON) = 26 651s Energy at sites (6, 7) is -107.876816670352 676s Stats: nIt(DAVIDSON) = 37 676s Energy at sites (5, 6) is -109.151036525292 682s Stats: nIt(DAVIDSON) = 10 682s Energy at sites (4, 5) is -109.151043410426 683s Stats: nIt(DAVIDSON) = 1 683s Energy at sites (3, 4) is -109.151043410425 683s Stats: nIt(DAVIDSON) = 1 683s Energy at sites (2, 3) is -109.151043410426 683s Stats: nIt(DAVIDSON) = 1 683s Energy at sites (1, 2) is -109.151043410426 683s ****************************************************************** 683s *** Information on left sweep 0 of instruction 0: 683s *** Elapsed wall time = 37.324824 seconds 683s *** |--> S.join = 0.022957 seconds 683s *** |--> S.solve = 35.924767 seconds 683s *** |--> S.split = 0.18962 seconds 683s *** |--> Tensor update = 1.186228 seconds 683s *** |--> create = 0.077085 seconds 683s *** |--> destroy = 0.017025 seconds 683s *** |--> disk write = 0.076194 seconds 683s *** |--> disk read = 0.049058 seconds 683s *** |--> calc = 0.966833 seconds 683s *** Disk write bandwidth = 248.773494073311 MB/s 683s *** Disk read bandwidth = 386.441010055222 MB/s 683s *** Minimum energy = -109.151043410426 683s *** Maximum discarded weight = 0 683s ****************************************************************** 683s Stats: nIt(DAVIDSON) = 1 683s Energy at sites (0, 1) is -109.151043410426 683s Stats: nIt(DAVIDSON) = 1 683s Energy at sites (1, 2) is -109.151043410426 683s Stats: nIt(DAVIDSON) = 1 683s Energy at sites (2, 3) is -109.151043410426 684s Stats: nIt(DAVIDSON) = 1 684s Energy at sites (3, 4) is -109.151043410426 684s Stats: nIt(DAVIDSON) = 1 684s Energy at sites (4, 5) is -109.151043410425 685s Stats: nIt(DAVIDSON) = 1 685s Energy at sites (5, 6) is -109.151043410426 686s Stats: nIt(DAVIDSON) = 1 686s Energy at sites (6, 7) is -109.151043410426 686s Stats: nIt(DAVIDSON) = 1 686s Energy at sites (7, 8) is -109.151043410426 686s Stats: nIt(DAVIDSON) = 1 686s Energy at sites (8, 9) is -109.151043410426 686s Stats: nIt(DAVIDSON) = 1 686s Energy at sites (9, 10) is -109.151043410426 686s ****************************************************************** 686s *** Information on right sweep 0 of instruction 0: 686s *** Elapsed wall time = 2.854766 seconds 686s *** |--> S.join = 0.016581 seconds 686s *** |--> S.solve = 1.616823 seconds 686s *** |--> S.split = 0.118414 seconds 686s *** |--> Tensor update = 1.102434 seconds 686s *** |--> create = 0.084099 seconds 686s *** |--> destroy = 0.008666 seconds 686s *** |--> disk write = 0.04274 seconds 686s *** |--> disk read = 0.071632 seconds 686s *** |--> calc = 0.895271 seconds 686s *** Disk write bandwidth = 443.566286178967 MB/s 686s *** Disk read bandwidth = 264.617037182012 MB/s 686s *** Minimum energy = -109.151043410426 686s *** Maximum discarded weight = 0 686s *** Energy difference with respect to previous leftright sweep = 109.151043410426 686s ****************************************************************** 686s Stats: nIt(DAVIDSON) = 1 686s Energy at sites (10, 11) is -109.151043410426 686s Stats: nIt(DAVIDSON) = 1 686s Energy at sites (9, 10) is -109.151043410426 686s Stats: nIt(DAVIDSON) = 1 686s Energy at sites (8, 9) is -109.151043410426 686s Stats: nIt(DAVIDSON) = 1 686s Energy at sites (7, 8) is -109.151043410426 687s Stats: nIt(DAVIDSON) = 1 687s Energy at sites (6, 7) is -109.151043410426 688s Stats: nIt(DAVIDSON) = 1 688s Energy at sites (5, 6) is -109.151043410425 688s Stats: nIt(DAVIDSON) = 1 688s Energy at sites (4, 5) is -109.151043410425 689s Stats: nIt(DAVIDSON) = 1 689s Energy at sites (3, 4) is -109.151043410426 689s Stats: nIt(DAVIDSON) = 1 689s Energy at sites (2, 3) is -109.151043410426 690s Stats: nIt(DAVIDSON) = 1 690s Energy at sites (1, 2) is -109.151043410426 690s ****************************************************************** 690s *** Information on left sweep 1 of instruction 0: 690s *** Elapsed wall time = 3.311223 seconds 690s *** |--> S.join = 0.021353 seconds 690s *** |--> S.solve = 2.029929 seconds 690s *** |--> S.split = 0.185033 seconds 690s *** |--> Tensor update = 1.074431 seconds 690s *** |--> create = 0.14385 seconds 690s *** |--> destroy = 0.002185 seconds 690s *** |--> disk write = 0.125258 seconds 690s *** |--> disk read = 0.018843 seconds 690s *** |--> calc = 0.784267 seconds 690s *** Disk write bandwidth = 151.328039785258 MB/s 690s *** Disk read bandwidth = 1006.10428654084 MB/s 690s *** Minimum energy = -109.151043410426 690s *** Maximum discarded weight = 0 690s ****************************************************************** 690s Stats: nIt(DAVIDSON) = 1 690s Energy at sites (0, 1) is -109.151043410426 690s Stats: nIt(DAVIDSON) = 1 690s Energy at sites (1, 2) is -109.151043410426 690s Stats: nIt(DAVIDSON) = 1 690s Energy at sites (2, 3) is -109.151043410426 690s Stats: nIt(DAVIDSON) = 1 690s Energy at sites (3, 4) is -109.151043410426 691s Stats: nIt(DAVIDSON) = 1 691s Energy at sites (4, 5) is -109.151043410425 692s Stats: nIt(DAVIDSON) = 1 692s Energy at sites (5, 6) is -109.151043410425 692s Stats: nIt(DAVIDSON) = 1 692s Energy at sites (6, 7) is -109.151043410426 692s Stats: nIt(DAVIDSON) = 1 692s Energy at sites (7, 8) is -109.151043410426 692s Stats: nIt(DAVIDSON) = 1 692s Energy at sites (8, 9) is -109.151043410426 692s Stats: nIt(DAVIDSON) = 1 692s Energy at sites (9, 10) is -109.151043410426 693s ****************************************************************** 693s *** Information on right sweep 1 of instruction 0: 693s *** Elapsed wall time = 2.966279 seconds 693s *** |--> S.join = 0.0981030000000001 seconds 693s *** |--> S.solve = 1.723507 seconds 693s *** |--> S.split = 0.193269 seconds 693s *** |--> Tensor update = 0.938449 seconds 693s *** |--> create = 0.239129 seconds 693s *** |--> destroy = 0.012815 seconds 693s *** |--> disk write = 0.042343 seconds 693s *** |--> disk read = 0.010848 seconds 693s *** |--> calc = 0.633285 seconds 693s *** Disk write bandwidth = 447.725080208985 MB/s 693s *** Disk read bandwidth = 1747.33108475497 MB/s 693s *** Minimum energy = -109.151043410426 693s *** Maximum discarded weight = 0 693s *** Energy difference with respect to previous leftright sweep = 0 693s ****************************************************************** 693s *** Information on completed instruction 0: 693s *** The reduced virtual dimension DSU(2) = 500 693s *** The total number of reduced MPS variables = 42088 693s *** Minimum energy encountered during all instructions = -109.151043410426 693s *** Minimum energy encountered during the last sweep = -109.151043410426 693s *** Maximum discarded weight during the last sweep = 0 693s ****************************************************************** 693s Stats: nIt(DAVIDSON) = 6 693s Energy at sites (10, 11) is -109.151043410429 693s Stats: nIt(DAVIDSON) = 8 693s Energy at sites (9, 10) is -109.151043410435 693s Stats: nIt(DAVIDSON) = 9 693s Energy at sites (8, 9) is -109.151043410437 693s Stats: nIt(DAVIDSON) = 10 693s Energy at sites (7, 8) is -109.151043410438 695s Stats: nIt(DAVIDSON) = 15 695s Energy at sites (6, 7) is -109.151043410441 706s Stats: nIt(DAVIDSON) = 15 706s Energy at sites (5, 6) is -109.151043410446 710s Stats: nIt(DAVIDSON) = 9 710s Energy at sites (4, 5) is -109.151043410446 711s Stats: nIt(DAVIDSON) = 1 711s Energy at sites (3, 4) is -109.151043410446 711s Stats: nIt(DAVIDSON) = 1 711s Energy at sites (2, 3) is -109.151043410447 711s Stats: nIt(DAVIDSON) = 1 711s Energy at sites (1, 2) is -109.151043410446 711s ****************************************************************** 711s *** Information on left sweep 0 of instruction 1: 711s *** Elapsed wall time = 18.325618 seconds 711s *** |--> S.join = 0.069709 seconds 711s *** |--> S.solve = 17.375389 seconds 711s *** |--> S.split = 0.154999 seconds 711s *** |--> Tensor update = 0.716849 seconds 711s *** |--> create = 0.101226 seconds 711s *** |--> destroy = 0.037191 seconds 711s *** |--> disk write = 0.092691 seconds 711s *** |--> disk read = 0.029847 seconds 711s *** |--> calc = 0.455871 seconds 711s *** Disk write bandwidth = 204.497174563031 MB/s 711s *** Disk read bandwidth = 635.173487160822 MB/s 711s *** Minimum energy = -109.151043410447 711s *** Maximum discarded weight = 0 711s ****************************************************************** 711s Stats: nIt(DAVIDSON) = 1 711s Energy at sites (0, 1) is -109.151043410446 711s Stats: nIt(DAVIDSON) = 1 711s Energy at sites (1, 2) is -109.151043410446 711s Stats: nIt(DAVIDSON) = 1 711s Energy at sites (2, 3) is -109.151043410447 711s Stats: nIt(DAVIDSON) = 1 711s Energy at sites (3, 4) is -109.151043410447 712s Stats: nIt(DAVIDSON) = 1 712s Energy at sites (4, 5) is -109.151043410446 713s Stats: nIt(DAVIDSON) = 1 713s Energy at sites (5, 6) is -109.151043410446 713s Stats: nIt(DAVIDSON) = 1 713s Energy at sites (6, 7) is -109.151043410446 714s Stats: nIt(DAVIDSON) = 1 714s Energy at sites (7, 8) is -109.151043410446 714s Stats: nIt(DAVIDSON) = 1 714s Energy at sites (8, 9) is -109.151043410446 714s Stats: nIt(DAVIDSON) = 1 714s Energy at sites (9, 10) is -109.151043410446 714s ****************************************************************** 714s *** Information on right sweep 0 of instruction 1: 714s *** Elapsed wall time = 2.976862 seconds 714s *** |--> S.join = 0.05574 seconds 714s *** |--> S.solve = 1.457317 seconds 714s *** |--> S.split = 0.008671 seconds 714s *** |--> Tensor update = 1.450452 seconds 714s *** |--> create = 0.175259 seconds 714s *** |--> destroy = 0.030716 seconds 714s *** |--> disk write = 0.206001 seconds 714s *** |--> disk read = 0.023205 seconds 714s *** |--> calc = 1.015233 seconds 714s *** Disk write bandwidth = 92.0287914684349 MB/s 714s *** Disk read bandwidth = 816.851868451708 MB/s 714s *** Minimum energy = -109.151043410447 714s *** Maximum discarded weight = 0 714s *** Energy difference with respect to previous leftright sweep = 2.09467998502078e-11 714s ****************************************************************** 714s *** Information on completed instruction 1: 714s *** The reduced virtual dimension DSU(2) = 1000 714s *** The total number of reduced MPS variables = 42088 714s *** Minimum energy encountered during all instructions = -109.151043410447 714s *** Minimum energy encountered during the last sweep = -109.151043410447 714s *** Maximum discarded weight during the last sweep = 0 714s ****************************************************************** 714s ******************************************** 714s *** 2-RDM and Correlations calculation *** 714s ******************************************** 715s N(N-1) = 90 715s Double trace of DMRG 2-RDM = 89.9999999999999 715s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410446 715s NOON of irrep Ag = [ 1.98870993934594 , 1.97535639881419 , 0.00984658522949067 , 0.00471479202190861 ]. 715s NOON of irrep B2g = [ 0.0697523373918437 ]. 715s NOON of irrep B3g = [ 0.0697523373933713 ]. 715s NOON of irrep B1u = [ 1.97775815302111 , 0.0233194557794023 , 0.00720915368211182 , 0.00159949148610148 ]. 715s NOON of irrep B2u = [ 1.93599067791658 ]. 715s NOON of irrep B3u = [ 1.93599067791794 ]. 717s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.20422722447943 , 1.3797887823589 , 1.33875135445455 , 1.07465252970102 , 0.251359552852833 , 0.251359552855838 , 1.04224606516156 , 1.36623478651474 , 1.27403575332843 , 0.22583123151432 , 0.24007098361904 , 0.240070983616258 ]. 717s Idistance(0) = 8.93659280528018 717s Idistance(1) = 11.6403318226072 717s Idistance(2) = 19.2777975526534 717s *************************************************** 717s *** Timing information 2-RDM and Correlations *** 717s *************************************************** 717s *** Elapsed wall time = 2.78189 seconds 717s *** |--> MPS gauge change = 0.127124 seconds 717s *** |--> Diagram calc = 0.469939 seconds 717s *** |--> Tensor update = 2.183621 seconds 717s *** |--> create = 0.178543 seconds 717s *** |--> destroy = 0.006164 seconds 717s *** |--> disk write = 0.102001 seconds 717s *** |--> disk read = 0.094736 seconds 717s *** |--> calc = 1.802046 seconds 717s *** Disk write bandwidth = 371.927392303829 MB/s 717s *** Disk read bandwidth = 400.449311163473 MB/s 717s *************************************************** 717s Info on DMRG::operators rm call to system: 0 717s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352552056215 717s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 717s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967926004 717s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 717s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.78820062338589e-14 717s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46227259658227 -0.462272596582266 717s 717s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 717s Copyright (C) 2013-2021 Sebastian Wouters 717s 717s This program is free software; you can redistribute it and/or modify 717s it under the terms of the GNU General Public License as published by 717s the Free Software Foundation; either version 2 of the License, or 717s (at your option) any later version. 717s 717s This program is distributed in the hope that it will be useful, 717s but WITHOUT ANY WARRANTY; without even the implied warranty of 717s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 717s GNU General Public License for more details. 717s 717s You should have received a copy of the GNU General Public License along 717s with this program; if not, write to the Free Software Foundation, Inc., 717s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 717s 717s Stats: nIt(DAVIDSON) = 8 717s Energy at sites (10, 11) is -101.239995183644 717s Stats: nIt(DAVIDSON) = 15 717s Energy at sites (9, 10) is -101.954918135848 717s Stats: nIt(DAVIDSON) = 17 717s Energy at sites (8, 9) is -102.889411539271 718s Stats: nIt(DAVIDSON) = 19 718s Energy at sites (7, 8) is -105.630015598726 722s Stats: nIt(DAVIDSON) = 27 722s Energy at sites (6, 7) is -107.511278612067 747s Stats: nIt(DAVIDSON) = 36 747s Energy at sites (5, 6) is -109.151036062451 754s Stats: nIt(DAVIDSON) = 11 754s Energy at sites (4, 5) is -109.151043507891 754s Stats: nIt(DAVIDSON) = 1 754s Energy at sites (3, 4) is -109.151043507891 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (2, 3) is -109.151043507891 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (1, 2) is -109.151043507891 755s ****************************************************************** 755s *** Information on left sweep 0 of instruction 0: 755s *** Elapsed wall time = 37.590251 seconds 755s *** |--> S.join = 0.075762 seconds 755s *** |--> S.solve = 36.636366 seconds 755s *** |--> S.split = 0.01526 seconds 755s *** |--> Tensor update = 0.862385 seconds 755s *** |--> create = 0.059021 seconds 755s *** |--> destroy = 0.075591 seconds 755s *** |--> disk write = 0.060143 seconds 755s *** |--> disk read = 0.031192 seconds 755s *** |--> calc = 0.636413 seconds 755s *** Disk write bandwidth = 315.166313742611 MB/s 755s *** Disk read bandwidth = 607.784786845635 MB/s 755s *** Minimum energy = -109.151043507891 755s *** Maximum discarded weight = 0 755s ****************************************************************** 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (0, 1) is -109.151043507891 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (1, 2) is -109.151043507891 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (2, 3) is -109.151043507891 755s Stats: nIt(DAVIDSON) = 1 755s Energy at sites (3, 4) is -109.151043507891 756s Stats: nIt(DAVIDSON) = 1 756s Energy at sites (4, 5) is -109.151043507891 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (5, 6) is -109.151043507891 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (6, 7) is -109.151043507891 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (7, 8) is -109.151043507891 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (8, 9) is -109.151043507891 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (9, 10) is -109.151043507891 757s ****************************************************************** 757s *** Information on right sweep 0 of instruction 0: 757s *** Elapsed wall time = 2.756922 seconds 757s *** |--> S.join = 0.019413 seconds 757s *** |--> S.solve = 1.515749 seconds 757s *** |--> S.split = 0.029047 seconds 757s *** |--> Tensor update = 1.188679 seconds 757s *** |--> create = 0.15399 seconds 757s *** |--> destroy = 0.003809 seconds 757s *** |--> disk write = 0.037064 seconds 757s *** |--> disk read = 0.041667 seconds 757s *** |--> calc = 0.952124 seconds 757s *** Disk write bandwidth = 511.494255107087 MB/s 757s *** Disk read bandwidth = 454.917503238099 MB/s 757s *** Minimum energy = -109.151043507891 757s *** Maximum discarded weight = 0 757s *** Energy difference with respect to previous leftright sweep = 109.151043507891 757s ****************************************************************** 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (10, 11) is -109.151043507891 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (9, 10) is -109.151043507891 757s Stats: nIt(DAVIDSON) = 1 757s Energy at sites (8, 9) is -109.151043507891 758s Stats: nIt(DAVIDSON) = 1 758s Energy at sites (7, 8) is -109.151043507891 758s Stats: nIt(DAVIDSON) = 1 758s Energy at sites (6, 7) is -109.151043507891 758s Stats: nIt(DAVIDSON) = 1 758s Energy at sites (5, 6) is -109.151043507891 759s Stats: nIt(DAVIDSON) = 1 759s Energy at sites (4, 5) is -109.151043507891 759s Stats: nIt(DAVIDSON) = 1 759s Energy at sites (3, 4) is -109.151043507891 759s Stats: nIt(DAVIDSON) = 1 759s Energy at sites (2, 3) is -109.151043507891 759s Stats: nIt(DAVIDSON) = 1 759s Energy at sites (1, 2) is -109.151043507891 760s ****************************************************************** 760s *** Information on left sweep 1 of instruction 0: 760s *** Elapsed wall time = 2.042841 seconds 760s *** |--> S.join = 0.07518 seconds 760s *** |--> S.solve = 1.32677 seconds 760s *** |--> S.split = 0.01281 seconds 760s *** |--> Tensor update = 0.625462 seconds 760s *** |--> create = 0.03621 seconds 760s *** |--> destroy = 0.050743 seconds 760s *** |--> disk write = 0.043208 seconds 760s *** |--> disk read = 0.041794 seconds 760s *** |--> calc = 0.453484 seconds 760s *** Disk write bandwidth = 438.693010725372 MB/s 760s *** Disk read bandwidth = 453.606332758029 MB/s 760s *** Minimum energy = -109.151043507891 760s *** Maximum discarded weight = 0 760s ****************************************************************** 760s Stats: nIt(DAVIDSON) = 1 760s Energy at sites (0, 1) is -109.151043507891 760s Stats: nIt(DAVIDSON) = 1 760s Energy at sites (1, 2) is -109.151043507891 760s Stats: nIt(DAVIDSON) = 1 760s Energy at sites (2, 3) is -109.151043507891 760s Stats: nIt(DAVIDSON) = 1 760s Energy at sites (3, 4) is -109.151043507891 760s Stats: nIt(DAVIDSON) = 1 760s Energy at sites (4, 5) is -109.151043507891 761s Stats: nIt(DAVIDSON) = 1 761s Energy at sites (5, 6) is -109.151043507891 762s Stats: nIt(DAVIDSON) = 1 762s Energy at sites (6, 7) is -109.151043507891 762s Stats: nIt(DAVIDSON) = 1 762s Energy at sites (7, 8) is -109.151043507891 762s Stats: nIt(DAVIDSON) = 1 762s Energy at sites (8, 9) is -109.151043507891 763s Stats: nIt(DAVIDSON) = 1 763s Energy at sites (9, 10) is -109.151043507891 763s ****************************************************************** 763s *** Information on right sweep 1 of instruction 0: 763s *** Elapsed wall time = 3.149894 seconds 763s *** |--> S.join = 0.028763 seconds 763s *** |--> S.solve = 1.595505 seconds 763s *** |--> S.split = 0.054306 seconds 763s *** |--> Tensor update = 1.470827 seconds 763s *** |--> create = 0.123331 seconds 763s *** |--> destroy = 0.018209 seconds 763s *** |--> disk write = 0.17097 seconds 763s *** |--> disk read = 0.020531 seconds 763s *** |--> calc = 1.137749 seconds 763s *** Disk write bandwidth = 110.885085519618 MB/s 763s *** Disk read bandwidth = 923.240349102424 MB/s 763s *** Minimum energy = -109.151043507891 763s *** Maximum discarded weight = 0 763s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 763s ****************************************************************** 763s *** Information on completed instruction 0: 763s *** The reduced virtual dimension DSU(2) = 500 763s *** The total number of reduced MPS variables = 42088 763s *** Minimum energy encountered during all instructions = -109.151043507891 763s *** Minimum energy encountered during the last sweep = -109.151043507891 763s *** Maximum discarded weight during the last sweep = 0 763s ****************************************************************** 763s Stats: nIt(DAVIDSON) = 6 763s Energy at sites (10, 11) is -109.151043507892 763s Stats: nIt(DAVIDSON) = 8 763s Energy at sites (9, 10) is -109.151043507894 763s Stats: nIt(DAVIDSON) = 9 763s Energy at sites (8, 9) is -109.151043507895 763s Stats: nIt(DAVIDSON) = 10 763s Energy at sites (7, 8) is -109.151043507896 765s Stats: nIt(DAVIDSON) = 15 765s Energy at sites (6, 7) is -109.151043507898 774s Stats: nIt(DAVIDSON) = 15 774s Energy at sites (5, 6) is -109.151043507901 779s Stats: nIt(DAVIDSON) = 8 779s Energy at sites (4, 5) is -109.151043507901 780s Stats: nIt(DAVIDSON) = 1 780s Energy at sites (3, 4) is -109.151043507901 780s Stats: nIt(DAVIDSON) = 1 780s Energy at sites (2, 3) is -109.151043507901 780s Stats: nIt(DAVIDSON) = 1 780s Energy at sites (1, 2) is -109.151043507901 780s ****************************************************************** 780s *** Information on left sweep 0 of instruction 1: 780s *** Elapsed wall time = 17.393597 seconds 780s *** |--> S.join = 0.006272 seconds 780s *** |--> S.solve = 16.278518 seconds 780s *** |--> S.split = 0.032425 seconds 780s *** |--> Tensor update = 1.075821 seconds 780s *** |--> create = 0.109568 seconds 780s *** |--> destroy = 0.002302 seconds 780s *** |--> disk write = 0.273698 seconds 780s *** |--> disk read = 0.038569 seconds 780s *** |--> calc = 0.651647 seconds 780s *** Disk write bandwidth = 69.2553383927609 MB/s 780s *** Disk read bandwidth = 491.535250363999 MB/s 780s *** Minimum energy = -109.151043507901 780s *** Maximum discarded weight = 0 780s ****************************************************************** 780s Stats: nIt(DAVIDSON) = 1 780s Energy at sites (0, 1) is -109.151043507901 780s Stats: nIt(DAVIDSON) = 1 780s Energy at sites (1, 2) is -109.151043507901 780s Stats: nIt(DAVIDSON) = 1 780s Energy at sites (2, 3) is -109.151043507901 781s Stats: nIt(DAVIDSON) = 1 781s Energy at sites (3, 4) is -109.151043507901 781s Stats: nIt(DAVIDSON) = 1 781s Energy at sites (4, 5) is -109.151043507901 782s Stats: nIt(DAVIDSON) = 1 782s Energy at sites (5, 6) is -109.151043507901 782s Stats: nIt(DAVIDSON) = 1 782s Energy at sites (6, 7) is -109.151043507901 782s Stats: nIt(DAVIDSON) = 1 782s Energy at sites (7, 8) is -109.151043507901 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (8, 9) is -109.151043507901 783s Stats: nIt(DAVIDSON) = 1 783s Energy at sites (9, 10) is -109.151043507901 783s ****************************************************************** 783s *** Information on right sweep 0 of instruction 1: 783s *** Elapsed wall time = 2.568827 seconds 783s *** |--> S.join = 0.007374 seconds 783s *** |--> S.solve = 1.676554 seconds 783s *** |--> S.split = 0.042764 seconds 783s *** |--> Tensor update = 0.837784 seconds 783s *** |--> create = 0.071559 seconds 783s *** |--> destroy = 0.003066 seconds 783s *** |--> disk write = 0.11829 seconds 783s *** |--> disk read = 0.010576 seconds 783s *** |--> calc = 0.634268 seconds 783s *** Disk write bandwidth = 160.267335119529 MB/s 783s *** Disk read bandwidth = 1792.27000826606 MB/s 783s *** Minimum energy = -109.151043507901 783s *** Maximum discarded weight = 0 783s *** Energy difference with respect to previous leftright sweep = 1.01891828307998e-11 783s ****************************************************************** 783s *** Information on completed instruction 1: 783s *** The reduced virtual dimension DSU(2) = 1000 783s *** The total number of reduced MPS variables = 42088 783s *** Minimum energy encountered during all instructions = -109.151043507901 783s *** Minimum energy encountered during the last sweep = -109.151043507901 783s *** Maximum discarded weight during the last sweep = 0 783s ****************************************************************** 783s ******************************************** 783s *** 2-RDM and Correlations calculation *** 783s ******************************************** 784s N(N-1) = 90 784s Double trace of DMRG 2-RDM = 90 784s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507901 784s NOON of irrep Ag = [ 1.98871065974974 , 1.97536183754331 , 0.00984594680259813 , 0.00470488838977007 ]. 784s NOON of irrep B2g = [ 0.0697521651805336 ]. 784s NOON of irrep B3g = [ 0.0697521651792194 ]. 784s NOON of irrep B1u = [ 1.97776167245921 , 0.0233210634183908 , 0.00720720292531798 , 0.00159952888686141 ]. 784s NOON of irrep B2u = [ 1.93599143473315 ]. 784s NOON of irrep B3u = [ 1.93599143473189 ]. 785s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.20421799245865 , 1.37978704643975 , 1.33874698368405 , 1.07463523454079 , 0.251356522713071 , 0.251356522710614 , 1.04223030926587 , 1.36623614103358 , 1.27404267123725 , 0.225830122504537 , 0.240066858299509 , 0.240066858301955 ]. 785s Idistance(0) = 8.93660223417571 785s Idistance(1) = 11.6403325304804 785s Idistance(2) = 19.2776357779594 785s *************************************************** 785s *** Timing information 2-RDM and Correlations *** 785s *************************************************** 785s *** Elapsed wall time = 2.407428 seconds 785s *** |--> MPS gauge change = 0.114427 seconds 785s *** |--> Diagram calc = 0.72689 seconds 785s *** |--> Tensor update = 1.565242 seconds 785s *** |--> create = 0.274683 seconds 785s *** |--> destroy = 0.00689300000000001 seconds 785s *** |--> disk write = 0.078069 seconds 785s *** |--> disk read = 0.107309 seconds 785s *** |--> calc = 1.098178 seconds 785s *** Disk write bandwidth = 485.941486920325 MB/s 785s *** Disk read bandwidth = 353.530141389658 MB/s 785s *************************************************** 785s Info on DMRG::operators rm call to system: 0 785s DMRGSCF::construct_gradient : Norm of the gradient = 5.83085770250257e-05 785s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 785s DMRGSCF::augmentedHessianNR : Norm of the update = 6.74077224846759e-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) = 4.88776399690265e-14 785s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15393602246432 -0.215499383486462 0.0615633610221395 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 786s Stats: nIt(DAVIDSON) = 7 786s Energy at sites (10, 11) is -101.714410146773 786s Stats: nIt(DAVIDSON) = 12 786s Energy at sites (9, 10) is -101.953874347138 786s Stats: nIt(DAVIDSON) = 16 786s Energy at sites (8, 9) is -103.361853224656 787s Stats: nIt(DAVIDSON) = 20 787s Energy at sites (7, 8) is -105.159131726821 791s Stats: nIt(DAVIDSON) = 28 793s Energy at sites (6, 7) is -107.676258580981 815s Stats: nIt(DAVIDSON) = 36 815s Energy at sites (5, 6) is -109.151033349266 820s Stats: nIt(DAVIDSON) = 11 820s Energy at sites (4, 5) is -109.151043508008 821s Stats: nIt(DAVIDSON) = 1 821s Energy at sites (3, 4) is -109.151043508008 821s Stats: nIt(DAVIDSON) = 1 821s Energy at sites (2, 3) is -109.151043508008 821s Stats: nIt(DAVIDSON) = 1 821s Energy at sites (1, 2) is -109.151043508008 821s ****************************************************************** 821s *** Information on left sweep 0 of instruction 0: 821s *** Elapsed wall time = 35.499348 seconds 821s *** |--> S.join = 0.015226 seconds 821s *** |--> S.solve = 34.45165 seconds 821s *** |--> S.split = 0.009584 seconds 821s *** |--> Tensor update = 1.022366 seconds 821s *** |--> create = 0.112719 seconds 821s *** |--> destroy = 0.003012 seconds 821s *** |--> disk write = 0.251455 seconds 822s *** |--> disk read = 0.034556 seconds 822s *** |--> calc = 0.620594 seconds 822s *** Disk write bandwidth = 75.3814702727004 MB/s 822s *** Disk read bandwidth = 548.617405697681 MB/s 822s *** Minimum energy = -109.151043508008 822s *** Maximum discarded weight = 0 822s ****************************************************************** 822s Stats: nIt(DAVIDSON) = 1 822s Energy at sites (0, 1) is -109.151043508008 822s Stats: nIt(DAVIDSON) = 1 822s Energy at sites (1, 2) is -109.151043508008 822s Stats: nIt(DAVIDSON) = 1 822s Energy at sites (2, 3) is -109.151043508008 822s Stats: nIt(DAVIDSON) = 1 822s Energy at sites (3, 4) is -109.151043508008 822s Stats: nIt(DAVIDSON) = 1 822s Energy at sites (4, 5) is -109.151043508008 823s Stats: nIt(DAVIDSON) = 1 823s Energy at sites (5, 6) is -109.151043508008 823s Stats: nIt(DAVIDSON) = 1 823s Energy at sites (6, 7) is -109.151043508008 824s Stats: nIt(DAVIDSON) = 1 824s Energy at sites (7, 8) is -109.151043508008 824s Stats: nIt(DAVIDSON) = 1 824s Energy at sites (8, 9) is -109.151043508008 824s Stats: nIt(DAVIDSON) = 1 824s Energy at sites (9, 10) is -109.151043508008 824s ****************************************************************** 824s *** Information on right sweep 0 of instruction 0: 824s *** Elapsed wall time = 2.127056 seconds 824s *** |--> S.join = 0.021886 seconds 824s *** |--> S.solve = 1.131088 seconds 824s *** |--> S.split = 0.036743 seconds 824s *** |--> Tensor update = 0.935821 seconds 824s *** |--> create = 0.071531 seconds 824s *** |--> destroy = 0.004775 seconds 824s *** |--> disk write = 0.170277 seconds 824s *** |--> disk read = 0.088567 seconds 824s *** |--> calc = 0.600643 seconds 824s *** Disk write bandwidth = 111.336369981202 MB/s 824s *** Disk read bandwidth = 214.019302984428 MB/s 824s *** Minimum energy = -109.151043508008 824s *** Maximum discarded weight = 0 824s *** Energy difference with respect to previous leftright sweep = 109.151043508008 824s ****************************************************************** 824s Stats: nIt(DAVIDSON) = 1 824s Energy at sites (10, 11) is -109.151043508008 824s Stats: nIt(DAVIDSON) = 1 824s Energy at sites (9, 10) is -109.151043508008 824s Stats: nIt(DAVIDSON) = 1 824s Energy at sites (8, 9) is -109.151043508008 824s Stats: nIt(DAVIDSON) = 1 824s Energy at sites (7, 8) is -109.151043508008 824s Stats: nIt(DAVIDSON) = 1 824s Energy at sites (6, 7) is -109.151043508008 825s Stats: nIt(DAVIDSON) = 1 825s Energy at sites (5, 6) is -109.151043508008 825s Stats: nIt(DAVIDSON) = 1 825s Energy at sites (4, 5) is -109.151043508008 826s Stats: nIt(DAVIDSON) = 1 826s Energy at sites (3, 4) is -109.151043508008 826s Stats: nIt(DAVIDSON) = 1 826s Energy at sites (2, 3) is -109.151043508008 826s Stats: nIt(DAVIDSON) = 1 826s Energy at sites (1, 2) is -109.151043508008 826s ****************************************************************** 826s *** Information on left sweep 1 of instruction 0: 826s *** Elapsed wall time = 2.523792 seconds 826s *** |--> S.join = 0.045781 seconds 826s *** |--> S.solve = 1.330634 seconds 826s *** |--> S.split = 0.123646 seconds 826s *** |--> Tensor update = 0.97074 seconds 826s *** |--> create = 0.030224 seconds 826s *** |--> destroy = 0.002272 seconds 826s *** |--> disk write = 0.0998 seconds 826s *** |--> disk read = 0.011315 seconds 826s *** |--> calc = 0.827101 seconds 826s *** Disk write bandwidth = 189.930336747714 MB/s 826s *** Disk read bandwidth = 1675.47707214221 MB/s 826s *** Minimum energy = -109.151043508008 826s *** Maximum discarded weight = 0 826s ****************************************************************** 826s Stats: nIt(DAVIDSON) = 1 826s Energy at sites (0, 1) is -109.151043508008 826s Stats: nIt(DAVIDSON) = 1 826s Energy at sites (1, 2) is -109.151043508008 826s Stats: nIt(DAVIDSON) = 1 826s Energy at sites (2, 3) is -109.151043508008 827s Stats: nIt(DAVIDSON) = 1 827s Energy at sites (3, 4) is -109.151043508008 828s Stats: nIt(DAVIDSON) = 1 828s Energy at sites (4, 5) is -109.151043508008 828s Stats: nIt(DAVIDSON) = 1 828s Energy at sites (5, 6) is -109.151043508008 829s Stats: nIt(DAVIDSON) = 1 829s Energy at sites (6, 7) is -109.151043508008 829s Stats: nIt(DAVIDSON) = 1 829s Energy at sites (7, 8) is -109.151043508008 829s Stats: nIt(DAVIDSON) = 1 829s Energy at sites (8, 9) is -109.151043508008 829s Stats: nIt(DAVIDSON) = 1 829s Energy at sites (9, 10) is -109.151043508008 829s ****************************************************************** 829s *** Information on right sweep 1 of instruction 0: 829s *** Elapsed wall time = 3.148921 seconds 829s *** |--> S.join = 0.02349 seconds 829s *** |--> S.solve = 1.742261 seconds 829s *** |--> S.split = 0.03988 seconds 829s *** |--> Tensor update = 1.342611 seconds 829s *** |--> create = 0.241626 seconds 829s *** |--> destroy = 0.003189 seconds 829s *** |--> disk write = 0.112554 seconds 829s *** |--> disk read = 0.065075 seconds 829s *** |--> calc = 0.920119 seconds 829s *** Disk write bandwidth = 168.43491187598 MB/s 829s *** Disk read bandwidth = 291.280024701066 MB/s 829s *** Minimum energy = -109.151043508008 829s *** Maximum discarded weight = 0 829s *** Energy difference with respect to previous leftright sweep = 0 829s ****************************************************************** 829s *** Information on completed instruction 0: 829s *** The reduced virtual dimension DSU(2) = 500 829s *** The total number of reduced MPS variables = 42088 829s *** Minimum energy encountered during all instructions = -109.151043508008 829s *** Minimum energy encountered during the last sweep = -109.151043508008 829s *** Maximum discarded weight during the last sweep = 0 829s ****************************************************************** 829s Stats: nIt(DAVIDSON) = 6 829s Energy at sites (10, 11) is -109.15104350801 829s Stats: nIt(DAVIDSON) = 8 829s Energy at sites (9, 10) is -109.151043508012 829s Stats: nIt(DAVIDSON) = 9 829s Energy at sites (8, 9) is -109.151043508013 830s Stats: nIt(DAVIDSON) = 10 830s Energy at sites (7, 8) is -109.151043508014 832s Stats: nIt(DAVIDSON) = 15 832s Energy at sites (6, 7) is -109.151043508016 842s Stats: nIt(DAVIDSON) = 15 842s Energy at sites (5, 6) is -109.151043508019 846s Stats: nIt(DAVIDSON) = 9 846s Energy at sites (4, 5) is -109.15104350802 847s Stats: nIt(DAVIDSON) = 1 847s Energy at sites (3, 4) is -109.15104350802 847s Stats: nIt(DAVIDSON) = 1 847s Energy at sites (2, 3) is -109.15104350802 847s Stats: nIt(DAVIDSON) = 1 847s Energy at sites (1, 2) is -109.15104350802 847s ****************************************************************** 847s *** Information on left sweep 0 of instruction 1: 847s *** Elapsed wall time = 18.144737 seconds 847s *** |--> S.join = 0.016553 seconds 847s *** |--> S.solve = 16.595068 seconds 847s *** |--> S.split = 0.031277 seconds 847s *** |--> Tensor update = 1.467013 seconds 847s *** |--> create = 0.356753 seconds 847s *** |--> destroy = 0.037181 seconds 847s *** |--> disk write = 0.138494 seconds 847s *** |--> disk read = 0.012123 seconds 847s *** |--> calc = 0.92243 seconds 847s *** Disk write bandwidth = 136.865478702484 MB/s 847s *** Disk read bandwidth = 1563.80624196066 MB/s 847s *** Minimum energy = -109.15104350802 847s *** Maximum discarded weight = 0 847s ****************************************************************** 847s Stats: nIt(DAVIDSON) = 1 847s Energy at sites (0, 1) is -109.15104350802 847s Stats: nIt(DAVIDSON) = 1 847s Energy at sites (1, 2) is -109.15104350802 847s Stats: nIt(DAVIDSON) = 1 847s Energy at sites (2, 3) is -109.15104350802 848s Stats: nIt(DAVIDSON) = 1 848s Energy at sites (3, 4) is -109.15104350802 849s Stats: nIt(DAVIDSON) = 1 849s Energy at sites (4, 5) is -109.15104350802 849s Stats: nIt(DAVIDSON) = 1 850s Energy at sites (5, 6) is -109.15104350802 850s Stats: nIt(DAVIDSON) = 1 850s Energy at sites (6, 7) is -109.15104350802 850s Stats: nIt(DAVIDSON) = 1 850s Energy at sites (7, 8) is -109.15104350802 850s Stats: nIt(DAVIDSON) = 1 850s Energy at sites (8, 9) is -109.15104350802 851s Stats: nIt(DAVIDSON) = 1 851s Energy at sites (9, 10) is -109.15104350802 851s ****************************************************************** 851s *** Information on right sweep 0 of instruction 1: 851s *** Elapsed wall time = 3.176969 seconds 851s *** |--> S.join = 0.05933 seconds 851s *** |--> S.solve = 1.852104 seconds 851s *** |--> S.split = 0.140269 seconds 851s *** |--> Tensor update = 1.123018 seconds 851s *** |--> create = 0.100231 seconds 851s *** |--> destroy = 0.010627 seconds 851s *** |--> disk write = 0.108785 seconds 851s *** |--> disk read = 0.010214 seconds 851s *** |--> calc = 0.893136 seconds 851s *** Disk write bandwidth = 174.270561854015 MB/s 851s *** Disk read bandwidth = 1855.79083683394 MB/s 851s *** Minimum energy = -109.15104350802 851s *** Maximum discarded weight = 0 851s *** Energy difference with respect to previous leftright sweep = 1.19229071060545e-11 851s ****************************************************************** 851s *** Information on completed instruction 1: 851s *** The reduced virtual dimension DSU(2) = 1000 851s *** The total number of reduced MPS variables = 42088 851s *** Minimum energy encountered during all instructions = -109.15104350802 851s *** Minimum energy encountered during the last sweep = -109.15104350802 851s *** Maximum discarded weight during the last sweep = 0 851s ****************************************************************** 851s ******************************************** 851s *** 2-RDM and Correlations calculation *** 851s ******************************************** 852s N(N-1) = 90 852s Double trace of DMRG 2-RDM = 90.0000000000001 852s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 852s NOON of irrep Ag = [ 1.98871063345888 , 1.97536197467251 , 0.00984591816820822 , 0.00470461484577864 ]. 852s NOON of irrep B2g = [ 0.0697523242683393 ]. 852s NOON of irrep B3g = [ 0.0697523242690695 ]. 852s NOON of irrep B1u = [ 1.97776169893408 , 0.023321131541481 , 0.00720716909229318 , 0.00159956944390293 ]. 852s NOON of irrep B2u = [ 1.93599132065235 ]. 852s NOON of irrep B3u = [ 1.93599132065311 ]. 854s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.20421767981629 , 1.37978702878301 , 1.33874689748773 , 1.07463464974256 , 0.25135688153404 , 0.251356881535364 , 1.04222967110331 , 1.36623614489655 , 1.27404305576943 , 0.225830090384871 , 0.240067137568684 , 0.240067137567241 ]. 854s Idistance(0) = 8.93660241714987 854s Idistance(1) = 11.6403327770699 854s Idistance(2) = 19.2776356600133 854s *************************************************** 854s *** Timing information 2-RDM and Correlations *** 854s *************************************************** 854s *** Elapsed wall time = 3.118626 seconds 854s *** |--> MPS gauge change = 0.152175 seconds 854s *** |--> Diagram calc = 0.650073 seconds 854s *** |--> Tensor update = 2.236758 seconds 854s *** |--> create = 0.153357 seconds 854s *** |--> destroy = 0.042725 seconds 854s *** |--> disk write = 0.3646 seconds 854s *** |--> disk read = 0.214683 seconds 854s *** |--> calc = 1.461236 seconds 854s *** Disk write bandwidth = 104.050921399843 MB/s 854s *** Disk read bandwidth = 176.711551181895 MB/s 854s *************************************************** 854s Info on DMRG::operators rm call to system: 0 854s DMRGSCF::construct_gradient : Norm of the gradient = 7.23390191663899e-06 854s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 854s DMRGSCF::augmentedHessianNR : Norm of the update = 7.86040209764012e-07 854s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 854s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.87073611042236e-14 854s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.02227442063995 -0.0243127889869616 0.00276578359002739 -0.000727415243020849 854s 854s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 854s Copyright (C) 2013-2021 Sebastian Wouters 854s 854s This program is free software; you can redistribute it and/or modify 854s it under the terms of the GNU General Public License as published by 854s the Free Software Foundation; either version 2 of the License, or 854s (at your option) any later version. 854s 854s This program is distributed in the hope that it will be useful, 854s but WITHOUT ANY WARRANTY; without even the implied warranty of 854s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 854s GNU General Public License for more details. 854s 854s You should have received a copy of the GNU General Public License along 854s with this program; if not, write to the Free Software Foundation, Inc., 854s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 854s 855s Stats: nIt(DAVIDSON) = 8 855s Energy at sites (10, 11) is -100.980233476767 855s Stats: nIt(DAVIDSON) = 16 855s Energy at sites (9, 10) is -101.855278372135 855s Stats: nIt(DAVIDSON) = 25 855s Energy at sites (8, 9) is -103.132155497043 856s Stats: nIt(DAVIDSON) = 17 856s Energy at sites (7, 8) is -105.335916203165 860s Stats: nIt(DAVIDSON) = 26 860s Energy at sites (6, 7) is -107.606958428865 887s Stats: nIt(DAVIDSON) = 32 887s Energy at sites (5, 6) is -109.151036656301 893s Stats: nIt(DAVIDSON) = 10 893s Energy at sites (4, 5) is -109.151043508003 893s Stats: nIt(DAVIDSON) = 1 893s Energy at sites (3, 4) is -109.151043508003 893s Stats: nIt(DAVIDSON) = 1 893s Energy at sites (2, 3) is -109.151043508003 893s Stats: nIt(DAVIDSON) = 1 893s Energy at sites (1, 2) is -109.151043508003 893s ****************************************************************** 893s *** Information on left sweep 0 of instruction 0: 893s *** Elapsed wall time = 38.220477 seconds 893s *** |--> S.join = 0.024853 seconds 893s *** |--> S.solve = 37.054588 seconds 893s *** |--> S.split = 0.085774 seconds 893s *** |--> Tensor update = 1.054768 seconds 893s *** |--> create = 0.158739 seconds 893s *** |--> destroy = 0.046385 seconds 893s *** |--> disk write = 0.017094 seconds 893s *** |--> disk read = 0.010897 seconds 893s *** |--> calc = 0.821624 seconds 893s *** Disk write bandwidth = 1108.87139390557 MB/s 893s *** Disk read bandwidth = 1739.74700112775 MB/s 893s *** Minimum energy = -109.151043508003 893s *** Maximum discarded weight = 0 893s ****************************************************************** 893s Stats: nIt(DAVIDSON) = 1 893s Energy at sites (0, 1) is -109.151043508003 893s Stats: nIt(DAVIDSON) = 1 893s Energy at sites (1, 2) is -109.151043508003 893s Stats: nIt(DAVIDSON) = 1 893s Energy at sites (2, 3) is -109.151043508003 894s Stats: nIt(DAVIDSON) = 1 894s Energy at sites (3, 4) is -109.151043508003 894s Stats: nIt(DAVIDSON) = 1 894s Energy at sites (4, 5) is -109.151043508003 895s Stats: nIt(DAVIDSON) = 1 895s Energy at sites (5, 6) is -109.151043508003 896s Stats: nIt(DAVIDSON) = 1 896s Energy at sites (6, 7) is -109.151043508003 896s Stats: nIt(DAVIDSON) = 1 896s Energy at sites (7, 8) is -109.151043508003 896s Stats: nIt(DAVIDSON) = 1 896s Energy at sites (8, 9) is -109.151043508003 896s Stats: nIt(DAVIDSON) = 1 896s Energy at sites (9, 10) is -109.151043508003 896s ****************************************************************** 896s *** Information on right sweep 0 of instruction 0: 896s *** Elapsed wall time = 2.975929 seconds 896s *** |--> S.join = 0.062272 seconds 896s *** |--> S.solve = 1.60335 seconds 896s *** |--> S.split = 0.085474 seconds 896s *** |--> Tensor update = 1.191738 seconds 896s *** |--> create = 0.101988 seconds 896s *** |--> destroy = 0.024944 seconds 896s *** |--> disk write = 0.058882 seconds 896s *** |--> disk read = 0.038282 seconds 896s *** |--> calc = 0.967613 seconds 896s *** Disk write bandwidth = 321.966357652408 MB/s 896s *** Disk read bandwidth = 495.142563278352 MB/s 896s *** Minimum energy = -109.151043508003 896s *** Maximum discarded weight = 0 896s *** Energy difference with respect to previous leftright sweep = 109.151043508003 896s ****************************************************************** 896s Stats: nIt(DAVIDSON) = 1 896s Energy at sites (10, 11) is -109.151043508003 896s Stats: nIt(DAVIDSON) = 1 896s Energy at sites (9, 10) is -109.151043508003 896s Stats: nIt(DAVIDSON) = 1 896s Energy at sites (8, 9) is -109.151043508003 896s Stats: nIt(DAVIDSON) = 1 896s Energy at sites (7, 8) is -109.151043508003 897s Stats: nIt(DAVIDSON) = 1 897s Energy at sites (6, 7) is -109.151043508003 897s Stats: nIt(DAVIDSON) = 1 897s Energy at sites (5, 6) is -109.151043508003 898s Stats: nIt(DAVIDSON) = 1 898s Energy at sites (4, 5) is -109.151043508003 899s Stats: nIt(DAVIDSON) = 1 899s Energy at sites (3, 4) is -109.151043508003 899s Stats: nIt(DAVIDSON) = 1 899s Energy at sites (2, 3) is -109.151043508003 899s Stats: nIt(DAVIDSON) = 1 899s Energy at sites (1, 2) is -109.151043508003 899s ****************************************************************** 899s *** Information on left sweep 1 of instruction 0: 899s *** Elapsed wall time = 2.478884 seconds 899s *** |--> S.join = 0.053908 seconds 899s *** |--> S.solve = 1.453197 seconds 899s *** |--> S.split = 0.038061 seconds 899s *** |--> Tensor update = 0.933276 seconds 899s *** |--> create = 0.190725 seconds 899s *** |--> destroy = 0.002416 seconds 899s *** |--> disk write = 0.178737 seconds 899s *** |--> disk read = 0.0591 seconds 899s *** |--> calc = 0.502269 seconds 899s *** Disk write bandwidth = 106.049937099883 MB/s 899s *** Disk read bandwidth = 320.778732170712 MB/s 899s *** Minimum energy = -109.151043508003 899s *** Maximum discarded weight = 0 899s ****************************************************************** 899s Stats: nIt(DAVIDSON) = 1 899s Energy at sites (0, 1) is -109.151043508003 899s Stats: nIt(DAVIDSON) = 1 899s Energy at sites (1, 2) is -109.151043508003 899s Stats: nIt(DAVIDSON) = 1 899s Energy at sites (2, 3) is -109.151043508003 899s Stats: nIt(DAVIDSON) = 1 899s Energy at sites (3, 4) is -109.151043508003 900s Stats: nIt(DAVIDSON) = 1 900s Energy at sites (4, 5) is -109.151043508003 901s Stats: nIt(DAVIDSON) = 1 901s Energy at sites (5, 6) is -109.151043508003 901s Stats: nIt(DAVIDSON) = 1 901s Energy at sites (6, 7) is -109.151043508003 901s Stats: nIt(DAVIDSON) = 1 901s Energy at sites (7, 8) is -109.151043508003 901s Stats: nIt(DAVIDSON) = 1 901s Energy at sites (8, 9) is -109.151043508003 901s Stats: nIt(DAVIDSON) = 1 901s Energy at sites (9, 10) is -109.151043508003 902s ****************************************************************** 902s *** Information on right sweep 1 of instruction 0: 902s *** Elapsed wall time = 2.682536 seconds 902s *** |--> S.join = 0.043721 seconds 902s *** |--> S.solve = 1.620305 seconds 902s *** |--> S.split = 0.063738 seconds 902s *** |--> Tensor update = 0.954323 seconds 902s *** |--> create = 0.089615 seconds 902s *** |--> destroy = 0.002855 seconds 902s *** |--> disk write = 0.057329 seconds 902s *** |--> disk read = 0.066651 seconds 902s *** |--> calc = 0.737849 seconds 902s *** Disk write bandwidth = 330.688186978476 MB/s 902s *** Disk read bandwidth = 284.392546359723 MB/s 902s *** Minimum energy = -109.151043508003 902s *** Maximum discarded weight = 0 902s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 902s ****************************************************************** 902s *** Information on completed instruction 0: 902s *** The reduced virtual dimension DSU(2) = 500 902s *** The total number of reduced MPS variables = 42088 902s *** Minimum energy encountered during all instructions = -109.151043508003 902s *** Minimum energy encountered during the last sweep = -109.151043508003 902s *** Maximum discarded weight during the last sweep = 0 902s ****************************************************************** 902s Stats: nIt(DAVIDSON) = 6 902s Energy at sites (10, 11) is -109.151043508007 902s Stats: nIt(DAVIDSON) = 9 902s Energy at sites (9, 10) is -109.151043508013 902s Stats: nIt(DAVIDSON) = 8 902s Energy at sites (8, 9) is -109.151043508014 902s Stats: nIt(DAVIDSON) = 11 902s Energy at sites (7, 8) is -109.151043508015 904s Stats: nIt(DAVIDSON) = 15 904s Energy at sites (6, 7) is -109.151043508017 913s Stats: nIt(DAVIDSON) = 14 913s Energy at sites (5, 6) is -109.15104350802 918s Stats: nIt(DAVIDSON) = 9 918s Energy at sites (4, 5) is -109.15104350802 919s Stats: nIt(DAVIDSON) = 1 919s Energy at sites (3, 4) is -109.15104350802 919s Stats: nIt(DAVIDSON) = 1 919s Energy at sites (2, 3) is -109.15104350802 919s Stats: nIt(DAVIDSON) = 1 919s Energy at sites (1, 2) is -109.15104350802 919s ****************************************************************** 919s *** Information on left sweep 0 of instruction 1: 919s *** Elapsed wall time = 17.195834 seconds 919s *** |--> S.join = 0.025634 seconds 919s *** |--> S.solve = 16.447265 seconds 919s *** |--> S.split = 0.131267 seconds 919s *** |--> Tensor update = 0.552789 seconds 919s *** |--> create = 0.059257 seconds 919s *** |--> destroy = 0.00237 seconds 919s *** |--> disk write = 0.161738 seconds 919s *** |--> disk read = 0.021228 seconds 919s *** |--> calc = 0.308164 seconds 919s *** Disk write bandwidth = 117.196005931951 MB/s 919s *** Disk read bandwidth = 893.066849033779 MB/s 919s *** Minimum energy = -109.15104350802 919s *** Maximum discarded weight = 0 919s ****************************************************************** 919s Stats: nIt(DAVIDSON) = 1 919s Energy at sites (0, 1) is -109.15104350802 919s Stats: nIt(DAVIDSON) = 1 919s Energy at sites (1, 2) is -109.15104350802 919s Stats: nIt(DAVIDSON) = 1 919s Energy at sites (2, 3) is -109.15104350802 919s Stats: nIt(DAVIDSON) = 1 919s Energy at sites (3, 4) is -109.15104350802 920s Stats: nIt(DAVIDSON) = 1 920s Energy at sites (4, 5) is -109.15104350802 921s Stats: nIt(DAVIDSON) = 1 921s Energy at sites (5, 6) is -109.15104350802 921s Stats: nIt(DAVIDSON) = 1 921s Energy at sites (6, 7) is -109.15104350802 922s Stats: nIt(DAVIDSON) = 1 922s Energy at sites (7, 8) is -109.15104350802 922s Stats: nIt(DAVIDSON) = 1 922s Energy at sites (8, 9) is -109.15104350802 922s Stats: nIt(DAVIDSON) = 1 922s Energy at sites (9, 10) is -109.15104350802 922s ****************************************************************** 922s *** Information on right sweep 0 of instruction 1: 922s *** Elapsed wall time = 3.110863 seconds 922s *** |--> S.join = 0.050335 seconds 922s *** |--> S.solve = 1.861172 seconds 922s *** |--> S.split = 0.059831 seconds 922s *** |--> Tensor update = 1.138372 seconds 922s *** |--> create = 0.175258 seconds 922s *** |--> destroy = 0.02872 seconds 922s *** |--> disk write = 0.113946 seconds 922s *** |--> disk read = 0.080669 seconds 922s *** |--> calc = 0.739748 seconds 922s *** Disk write bandwidth = 166.377258273999 MB/s 922s *** Disk read bandwidth = 234.973132274131 MB/s 922s *** Minimum energy = -109.15104350802 922s *** Maximum discarded weight = 0 922s *** Energy difference with respect to previous leftright sweep = 1.68398628375144e-11 922s ****************************************************************** 922s *** Information on completed instruction 1: 922s *** The reduced virtual dimension DSU(2) = 1000 922s *** The total number of reduced MPS variables = 42088 922s *** Minimum energy encountered during all instructions = -109.15104350802 922s *** Minimum energy encountered during the last sweep = -109.15104350802 922s *** Maximum discarded weight during the last sweep = 0 922s ****************************************************************** 922s ******************************************** 922s *** 2-RDM and Correlations calculation *** 922s ******************************************** 924s N(N-1) = 90 924s Double trace of DMRG 2-RDM = 90.0000000000002 924s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 924s NOON of irrep Ag = [ 1.98871063374211 , 1.97536197521758 , 0.00984591697245855 , 0.00470461420041313 ]. 924s NOON of irrep B2g = [ 0.0697523320716116 ]. 924s NOON of irrep B3g = [ 0.0697523320711273 ]. 924s NOON of irrep B1u = [ 1.9777616957025 , 0.0233211325023495 , 0.00720716802240328 , 0.0015995699197455 ]. 924s NOON of irrep B2u = [ 1.93599131478909 ]. 924s NOON of irrep B3u = [ 1.93599131478864 ]. 926s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.20421766556743 , 1.3797870307297 , 1.3387469017915 , 1.07463463123079 , 0.251356900863658 , 0.251356900862755 , 1.04222965344304 , 1.36623614222871 , 1.27404306838229 , 0.225830099296588 , 0.240067153474843 , 0.240067153475715 ]. 926s Idistance(0) = 8.93660242700947 926s Idistance(1) = 11.6403328355377 926s Idistance(2) = 19.277635944447 926s *************************************************** 926s *** Timing information 2-RDM and Correlations *** 926s *************************************************** 926s *** Elapsed wall time = 4.26993 seconds 926s *** |--> MPS gauge change = 0.128968 seconds 926s *** |--> Diagram calc = 1.088868 seconds 926s *** |--> Tensor update = 3.050628 seconds 926s *** |--> create = 0.302996 seconds 926s *** |--> destroy = 0.038218 seconds 926s *** |--> disk write = 0.210646 seconds 926s *** |--> disk read = 0.198923 seconds 926s *** |--> calc = 2.290313 seconds 926s *** Disk write bandwidth = 180.098202398255 MB/s 926s *** Disk read bandwidth = 190.711812823971 MB/s 926s *************************************************** 926s Info on DMRG::operators rm call to system: 0 926s DMRGSCF::construct_gradient : Norm of the gradient = 1.10937861471999e-07 926s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 20 Davidson iterations. 926s DMRGSCF::augmentedHessianNR : Norm of the update = 1.22063248384275e-07 926s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 926s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.96869098464971e-14 926s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.23962669790336 -0.242032925210001 0.00246618915113779 -6.22087060147305e-05 2.24686151964033e-06 926s 926s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 926s Copyright (C) 2013-2021 Sebastian Wouters 926s 926s This program is free software; you can redistribute it and/or modify 926s it under the terms of the GNU General Public License as published by 926s the Free Software Foundation; either version 2 of the License, or 926s (at your option) any later version. 926s 926s This program is distributed in the hope that it will be useful, 926s but WITHOUT ANY WARRANTY; without even the implied warranty of 926s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 926s GNU General Public License for more details. 926s 926s You should have received a copy of the GNU General Public License along 926s with this program; if not, write to the Free Software Foundation, Inc., 926s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 926s 927s Stats: nIt(DAVIDSON) = 8 927s Energy at sites (10, 11) is -101.898824785721 927s Stats: nIt(DAVIDSON) = 10 927s Energy at sites (9, 10) is -102.391348692739 927s Stats: nIt(DAVIDSON) = 15 927s Energy at sites (8, 9) is -103.515042806417 928s Stats: nIt(DAVIDSON) = 23 928s Energy at sites (7, 8) is -105.092410089182 932s Stats: nIt(DAVIDSON) = 30 932s Energy at sites (6, 7) is -107.403347965436 958s Stats: nIt(DAVIDSON) = 36 958s Energy at sites (5, 6) is -109.151034554497 965s Stats: nIt(DAVIDSON) = 11 965s Energy at sites (4, 5) is -109.15104350801 965s Stats: nIt(DAVIDSON) = 1 965s Energy at sites (3, 4) is -109.15104350801 966s Stats: nIt(DAVIDSON) = 1 966s Energy at sites (2, 3) is -109.15104350801 966s Stats: nIt(DAVIDSON) = 1 966s Energy at sites (1, 2) is -109.15104350801 966s ****************************************************************** 966s *** Information on left sweep 0 of instruction 0: 966s *** Elapsed wall time = 38.582734 seconds 966s *** |--> S.join = 0.020622 seconds 966s *** |--> S.solve = 37.578281 seconds 966s *** |--> S.split = 0.07678 seconds 966s *** |--> Tensor update = 0.904528 seconds 966s *** |--> create = 0.062785 seconds 966s *** |--> destroy = 0.020605 seconds 966s *** |--> disk write = 0.043486 seconds 966s *** |--> disk read = 0.014069 seconds 966s *** |--> calc = 0.763555 seconds 966s *** Disk write bandwidth = 435.88850681649 MB/s 966s *** Disk read bandwidth = 1347.5032391278 MB/s 966s *** Minimum energy = -109.15104350801 966s *** Maximum discarded weight = 0 966s ****************************************************************** 966s Stats: nIt(DAVIDSON) = 1 966s Energy at sites (0, 1) is -109.15104350801 966s Stats: nIt(DAVIDSON) = 1 966s Energy at sites (1, 2) is -109.15104350801 966s Stats: nIt(DAVIDSON) = 1 966s Energy at sites (2, 3) is -109.15104350801 966s Stats: nIt(DAVIDSON) = 1 966s Energy at sites (3, 4) is -109.151043508009 967s Stats: nIt(DAVIDSON) = 1 967s Energy at sites (4, 5) is -109.15104350801 968s Stats: nIt(DAVIDSON) = 1 968s Energy at sites (5, 6) is -109.15104350801 968s Stats: nIt(DAVIDSON) = 1 968s Energy at sites (6, 7) is -109.15104350801 969s Stats: nIt(DAVIDSON) = 1 969s Energy at sites (7, 8) is -109.15104350801 969s Stats: nIt(DAVIDSON) = 1 969s Energy at sites (8, 9) is -109.15104350801 969s Stats: nIt(DAVIDSON) = 1 969s Energy at sites (9, 10) is -109.15104350801 969s ****************************************************************** 969s *** Information on right sweep 0 of instruction 0: 969s *** Elapsed wall time = 3.095461 seconds 969s *** |--> S.join = 0.087962 seconds 969s *** |--> S.solve = 1.589824 seconds 969s *** |--> S.split = 0.210594 seconds 969s *** |--> Tensor update = 1.204279 seconds 969s *** |--> create = 0.222796 seconds 969s *** |--> destroy = 0.03626 seconds 969s *** |--> disk write = 0.07464 seconds 969s *** |--> disk read = 0.084336 seconds 969s *** |--> calc = 0.786214 seconds 969s *** Disk write bandwidth = 253.992806421343 MB/s 969s *** Disk read bandwidth = 224.756303446 MB/s 969s *** Minimum energy = -109.15104350801 969s *** Maximum discarded weight = 0 969s *** Energy difference with respect to previous leftright sweep = 109.15104350801 969s ****************************************************************** 969s Stats: nIt(DAVIDSON) = 1 969s Energy at sites (10, 11) is -109.15104350801 969s Stats: nIt(DAVIDSON) = 1 969s Energy at sites (9, 10) is -109.15104350801 969s Stats: nIt(DAVIDSON) = 1 969s Energy at sites (8, 9) is -109.15104350801 969s Stats: nIt(DAVIDSON) = 1 969s Energy at sites (7, 8) is -109.15104350801 969s Stats: nIt(DAVIDSON) = 1 969s Energy at sites (6, 7) is -109.15104350801 970s Stats: nIt(DAVIDSON) = 1 970s Energy at sites (5, 6) is -109.15104350801 971s Stats: nIt(DAVIDSON) = 1 971s Energy at sites (4, 5) is -109.15104350801 971s Stats: nIt(DAVIDSON) = 1 971s Energy at sites (3, 4) is -109.151043508009 972s Stats: nIt(DAVIDSON) = 1 972s Energy at sites (2, 3) is -109.15104350801 972s Stats: nIt(DAVIDSON) = 1 972s Energy at sites (1, 2) is -109.15104350801 972s ****************************************************************** 972s *** Information on left sweep 1 of instruction 0: 972s *** Elapsed wall time = 3.006082 seconds 972s *** |--> S.join = 0.106729 seconds 972s *** |--> S.solve = 2.006357 seconds 972s *** |--> S.split = 0.01225 seconds 972s *** |--> Tensor update = 0.880316 seconds 972s *** |--> create = 0.110754 seconds 972s *** |--> destroy = 0.018807 seconds 972s *** |--> disk write = 0.078812 seconds 972s *** |--> disk read = 0.016575 seconds 972s *** |--> calc = 0.655334 seconds 972s *** Disk write bandwidth = 240.509663597192 MB/s 972s *** Disk read bandwidth = 1143.77213099783 MB/s 972s *** Minimum energy = -109.15104350801 972s *** Maximum discarded weight = 0 972s ****************************************************************** 972s Stats: nIt(DAVIDSON) = 1 972s Energy at sites (0, 1) is -109.15104350801 972s Stats: nIt(DAVIDSON) = 1 972s Energy at sites (1, 2) is -109.15104350801 972s Stats: nIt(DAVIDSON) = 1 972s Energy at sites (2, 3) is -109.15104350801 972s Stats: nIt(DAVIDSON) = 1 972s Energy at sites (3, 4) is -109.151043508009 973s Stats: nIt(DAVIDSON) = 1 973s Energy at sites (4, 5) is -109.15104350801 974s Stats: nIt(DAVIDSON) = 1 974s Energy at sites (5, 6) is -109.15104350801 974s Stats: nIt(DAVIDSON) = 1 974s Energy at sites (6, 7) is -109.15104350801 975s Stats: nIt(DAVIDSON) = 1 975s Energy at sites (7, 8) is -109.15104350801 975s Stats: nIt(DAVIDSON) = 1 975s Energy at sites (8, 9) is -109.15104350801 975s Stats: nIt(DAVIDSON) = 1 975s Energy at sites (9, 10) is -109.15104350801 975s ****************************************************************** 975s *** Information on right sweep 1 of instruction 0: 975s *** Elapsed wall time = 2.817009 seconds 975s *** |--> S.join = 0.00251 seconds 975s *** |--> S.solve = 1.25829 seconds 975s *** |--> S.split = 0.049324 seconds 975s *** |--> Tensor update = 1.506467 seconds 975s *** |--> create = 0.235742 seconds 975s *** |--> destroy = 0.062662 seconds 975s *** |--> disk write = 0.098258 seconds 975s *** |--> disk read = 0.169171 seconds 975s *** |--> calc = 0.9406 seconds 975s *** Disk write bandwidth = 192.941267594385 MB/s 975s *** Disk read bandwidth = 112.046672345862 MB/s 975s *** Minimum energy = -109.15104350801 975s *** Maximum discarded weight = 0 975s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 975s ****************************************************************** 975s *** Information on completed instruction 0: 975s *** The reduced virtual dimension DSU(2) = 500 975s *** The total number of reduced MPS variables = 42088 975s *** Minimum energy encountered during all instructions = -109.15104350801 975s *** Minimum energy encountered during the last sweep = -109.15104350801 975s *** Maximum discarded weight during the last sweep = 0 975s ****************************************************************** 975s Stats: nIt(DAVIDSON) = 6 975s Energy at sites (10, 11) is -109.151043508011 975s Stats: nIt(DAVIDSON) = 8 975s Energy at sites (9, 10) is -109.151043508014 975s Stats: nIt(DAVIDSON) = 9 975s Energy at sites (8, 9) is -109.151043508014 975s Stats: nIt(DAVIDSON) = 11 975s Energy at sites (7, 8) is -109.151043508015 977s Stats: nIt(DAVIDSON) = 15 977s Energy at sites (6, 7) is -109.151043508017 988s Stats: nIt(DAVIDSON) = 14 988s Energy at sites (5, 6) is -109.15104350802 993s Stats: nIt(DAVIDSON) = 9 993s Energy at sites (4, 5) is -109.15104350802 993s Stats: nIt(DAVIDSON) = 1 993s Energy at sites (3, 4) is -109.15104350802 993s Stats: nIt(DAVIDSON) = 1 993s Energy at sites (2, 3) is -109.15104350802 993s Stats: nIt(DAVIDSON) = 1 993s Energy at sites (1, 2) is -109.15104350802 993s ****************************************************************** 993s *** Information on left sweep 0 of instruction 1: 993s *** Elapsed wall time = 18.745717 seconds 993s *** |--> S.join = 0.01962 seconds 993s *** |--> S.solve = 17.693453 seconds 993s *** |--> S.split = 0.037576 seconds 993s *** |--> Tensor update = 0.994053 seconds 993s *** |--> create = 0.145931 seconds 993s *** |--> destroy = 0.002892 seconds 993s *** |--> disk write = 0.029089 seconds 993s *** |--> disk read = 0.090756 seconds 993s *** |--> calc = 0.725353 seconds 993s *** Disk write bandwidth = 651.62252423328 MB/s 993s *** Disk read bandwidth = 208.890024585582 MB/s 993s *** Minimum energy = -109.15104350802 993s *** Maximum discarded weight = 0 993s ****************************************************************** 993s Stats: nIt(DAVIDSON) = 1 993s Energy at sites (0, 1) is -109.15104350802 993s Stats: nIt(DAVIDSON) = 1 993s Energy at sites (1, 2) is -109.15104350802 994s Stats: nIt(DAVIDSON) = 1 994s Energy at sites (2, 3) is -109.15104350802 994s Stats: nIt(DAVIDSON) = 1 994s Energy at sites (3, 4) is -109.15104350802 994s Stats: nIt(DAVIDSON) = 1 994s Energy at sites (4, 5) is -109.15104350802 995s Stats: nIt(DAVIDSON) = 1 995s Energy at sites (5, 6) is -109.15104350802 996s Stats: nIt(DAVIDSON) = 1 996s Energy at sites (6, 7) is -109.15104350802 996s Stats: nIt(DAVIDSON) = 1 996s Energy at sites (7, 8) is -109.15104350802 996s Stats: nIt(DAVIDSON) = 1 996s Energy at sites (8, 9) is -109.15104350802 996s Stats: nIt(DAVIDSON) = 1 996s Energy at sites (9, 10) is -109.15104350802 996s ****************************************************************** 996s *** Information on right sweep 0 of instruction 1: 996s *** Elapsed wall time = 2.655208 seconds 996s *** |--> S.join = 0.02697 seconds 996s *** |--> S.solve = 1.634495 seconds 996s *** |--> S.split = 0.070586 seconds 996s *** |--> Tensor update = 0.922446 seconds 996s *** |--> create = 0.129083 seconds 996s *** |--> destroy = 0.006803 seconds 996s *** |--> disk write = 0.046433 seconds 996s *** |--> disk read = 0.039904 seconds 996s *** |--> calc = 0.7002 seconds 996s *** Disk write bandwidth = 408.287706400385 MB/s 996s *** Disk read bandwidth = 475.016229135472 MB/s 996s *** Minimum energy = -109.15104350802 996s *** Maximum discarded weight = 0 996s *** Energy difference with respect to previous leftright sweep = 1.04876107798191e-11 996s ****************************************************************** 996s *** Information on completed instruction 1: 996s *** The reduced virtual dimension DSU(2) = 1000 996s *** The total number of reduced MPS variables = 42088 996s *** Minimum energy encountered during all instructions = -109.15104350802 996s *** Minimum energy encountered during the last sweep = -109.15104350802 996s *** Maximum discarded weight during the last sweep = 0 996s ****************************************************************** 996s ******************************************** 996s *** 2-RDM and Correlations calculation *** 996s ******************************************** 998s N(N-1) = 90 998s Double trace of DMRG 2-RDM = 89.9999999999999 998s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 998s NOON of irrep Ag = [ 1.98871063391586 , 1.97536197557999 , 0.00984591667489377 , 0.00470461414135621 ]. 998s NOON of irrep B2g = [ 0.0697523328993491 ]. 998s NOON of irrep B3g = [ 0.0697523328998237 ]. 998s NOON of irrep B1u = [ 1.97776169525394 , 0.023321132578882 , 0.00720716762521947 , 0.00159956993310215 ]. 998s NOON of irrep B2u = [ 1.93599131424846 ]. 998s NOON of irrep B3u = [ 1.93599131424913 ]. 999s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.20421766066149 , 1.37978703121416 , 1.33874690344145 , 1.07463462615618 , 0.25135690290959 , 0.251356902911036 , 1.04222964867745 , 1.36623614189138 , 1.27404307102752 , 0.225830100891163 , 0.240067154995123 , 0.240067154993275 ]. 999s Idistance(0) = 8.93660241871252 999s Idistance(1) = 11.6403328324815 999s Idistance(2) = 19.2776359663381 999s *************************************************** 999s *** Timing information 2-RDM and Correlations *** 999s *************************************************** 999s *** Elapsed wall time = 3.099844 seconds 999s *** |--> MPS gauge change = 0.088198 seconds 999s *** |--> Diagram calc = 0.96585 seconds 999s *** |--> Tensor update = 2.044357 seconds 999s *** |--> create = 0.275361 seconds 999s *** |--> destroy = 0.059888 seconds 999s *** |--> disk write = 0.250718 seconds 999s *** |--> disk read = 0.117378 seconds 999s *** |--> calc = 1.340873 seconds 999s *** Disk write bandwidth = 151.313291994922 MB/s 999s *** Disk read bandwidth = 323.203376632613 MB/s 999s *************************************************** 999s Info on DMRG::operators rm call to system: 0 999s DMRGSCF::construct_gradient : Norm of the gradient = 6.82993802408447e-09 999s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 18 Davidson iterations. 999s DMRGSCF::augmentedHessianNR : Norm of the update = 6.87929874090366e-09 999s No file /tmp/CheMPS2_eri_temp.h5 found. 999s 999s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 999s Copyright (C) 2013-2021 Sebastian Wouters 999s 999s This program is free software; you can redistribute it and/or modify 999s it under the terms of the GNU General Public License as published by 999s the Free Software Foundation; either version 2 of the License, or 999s (at your option) any later version. 999s 999s This program is distributed in the hope that it will be useful, 999s but WITHOUT ANY WARRANTY; without even the implied warranty of 999s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 999s GNU General Public License for more details. 999s 999s You should have received a copy of the GNU General Public License along 999s with this program; if not, write to the Free Software Foundation, Inc., 999s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 999s 1000s Stats: nIt(DAVIDSON) = 8 1000s Energy at sites (10, 11) is -101.642304116306 1000s Stats: nIt(DAVIDSON) = 17 1000s Energy at sites (9, 10) is -102.078309653709 1000s Stats: nIt(DAVIDSON) = 16 1000s Energy at sites (8, 9) is -103.186026057167 1001s Stats: nIt(DAVIDSON) = 19 1001s Energy at sites (7, 8) is -105.311172576599 1004s Stats: nIt(DAVIDSON) = 26 1004s Energy at sites (6, 7) is -107.705075220895 1026s Stats: nIt(DAVIDSON) = 32 1026s Energy at sites (5, 6) is -109.151036466202 1032s Stats: nIt(DAVIDSON) = 11 1032s Energy at sites (4, 5) is -109.151043508009 1033s Stats: nIt(DAVIDSON) = 1 1033s Energy at sites (3, 4) is -109.151043508009 1033s Stats: nIt(DAVIDSON) = 1 1033s Energy at sites (2, 3) is -109.151043508009 1033s Stats: nIt(DAVIDSON) = 1 1033s Energy at sites (1, 2) is -109.151043508009 1033s ****************************************************************** 1033s *** Information on left sweep 0 of instruction 0: 1033s *** Elapsed wall time = 32.728665 seconds 1033s *** |--> S.join = 0.016333 seconds 1033s *** |--> S.solve = 31.54286 seconds 1033s *** |--> S.split = 0.133436 seconds 1033s *** |--> Tensor update = 1.023158 seconds 1033s *** |--> create = 0.109473 seconds 1033s *** |--> destroy = 0.00393 seconds 1033s *** |--> disk write = 0.028653 seconds 1033s *** |--> disk read = 0.034053 seconds 1033s *** |--> calc = 0.847016 seconds 1033s *** Disk write bandwidth = 661.53797534017 MB/s 1033s *** Disk read bandwidth = 556.721083936483 MB/s 1033s *** Minimum energy = -109.151043508009 1033s *** Maximum discarded weight = 0 1033s ****************************************************************** 1033s Stats: nIt(DAVIDSON) = 1 1033s Energy at sites (0, 1) is -109.151043508009 1033s Stats: nIt(DAVIDSON) = 1 1033s Energy at sites (1, 2) is -109.151043508009 1033s Stats: nIt(DAVIDSON) = 1 1033s Energy at sites (2, 3) is -109.151043508009 1033s Stats: nIt(DAVIDSON) = 1 1033s Energy at sites (3, 4) is -109.151043508009 1034s Stats: nIt(DAVIDSON) = 1 1034s Energy at sites (4, 5) is -109.151043508008 1035s Stats: nIt(DAVIDSON) = 1 1035s Energy at sites (5, 6) is -109.151043508009 1036s Stats: nIt(DAVIDSON) = 1 1036s Energy at sites (6, 7) is -109.151043508009 1036s Stats: nIt(DAVIDSON) = 1 1036s Energy at sites (7, 8) is -109.151043508009 1036s Stats: nIt(DAVIDSON) = 1 1036s Energy at sites (8, 9) is -109.151043508009 1036s Stats: nIt(DAVIDSON) = 1 1036s Energy at sites (9, 10) is -109.151043508009 1036s ****************************************************************** 1036s *** Information on right sweep 0 of instruction 0: 1036s *** Elapsed wall time = 2.801111 seconds 1036s *** |--> S.join = 0.010814 seconds 1036s *** |--> S.solve = 1.768603 seconds 1036s *** |--> S.split = 0.009695 seconds 1036s *** |--> Tensor update = 1.008811 seconds 1036s *** |--> create = 0.051012 seconds 1036s *** |--> destroy = 0.024557 seconds 1036s *** |--> disk write = 0.070697 seconds 1036s *** |--> disk read = 0.038076 seconds 1036s *** |--> calc = 0.824448 seconds 1036s *** Disk write bandwidth = 268.158805483812 MB/s 1036s *** Disk read bandwidth = 497.821399501573 MB/s 1036s *** Minimum energy = -109.151043508009 1036s *** Maximum discarded weight = 0 1036s *** Energy difference with respect to previous leftright sweep = 109.151043508009 1036s ****************************************************************** 1036s Stats: nIt(DAVIDSON) = 1 1036s Energy at sites (10, 11) is -109.151043508009 1036s Stats: nIt(DAVIDSON) = 1 1036s Energy at sites (9, 10) is -109.151043508009 1036s Stats: nIt(DAVIDSON) = 1 1036s Energy at sites (8, 9) is -109.151043508009 1036s Stats: nIt(DAVIDSON) = 1 1036s Energy at sites (7, 8) is -109.151043508009 1036s Stats: nIt(DAVIDSON) = 1 1036s Energy at sites (6, 7) is -109.151043508009 1037s Stats: nIt(DAVIDSON) = 1 1037s Energy at sites (5, 6) is -109.151043508009 1037s Stats: nIt(DAVIDSON) = 1 1037s Energy at sites (4, 5) is -109.151043508009 1038s Stats: nIt(DAVIDSON) = 1 1038s Energy at sites (3, 4) is -109.151043508009 1038s Stats: nIt(DAVIDSON) = 1 1038s Energy at sites (2, 3) is -109.151043508009 1039s Stats: nIt(DAVIDSON) = 1 1039s Energy at sites (1, 2) is -109.151043508009 1039s ****************************************************************** 1039s *** Information on left sweep 1 of instruction 0: 1039s *** Elapsed wall time = 2.681684 seconds 1039s *** |--> S.join = 0.017319 seconds 1039s *** |--> S.solve = 1.58564 seconds 1039s *** |--> S.split = 0.042407 seconds 1039s *** |--> Tensor update = 1.027506 seconds 1039s *** |--> create = 0.042579 seconds 1039s *** |--> destroy = 0.003054 seconds 1039s *** |--> disk write = 0.151011 seconds 1039s *** |--> disk read = 0.022564 seconds 1039s *** |--> calc = 0.808272 seconds 1039s *** Disk write bandwidth = 125.520972693525 MB/s 1039s *** Disk read bandwidth = 840.188932427276 MB/s 1039s *** Minimum energy = -109.151043508009 1039s *** Maximum discarded weight = 0 1039s ****************************************************************** 1039s Stats: nIt(DAVIDSON) = 1 1039s Energy at sites (0, 1) is -109.151043508009 1039s Stats: nIt(DAVIDSON) = 1 1039s Energy at sites (1, 2) is -109.151043508009 1039s Stats: nIt(DAVIDSON) = 1 1039s Energy at sites (2, 3) is -109.151043508009 1039s Stats: nIt(DAVIDSON) = 1 1039s Energy at sites (3, 4) is -109.151043508009 1039s Stats: nIt(DAVIDSON) = 1 1039s Energy at sites (4, 5) is -109.151043508009 1040s Stats: nIt(DAVIDSON) = 1 1040s Energy at sites (5, 6) is -109.151043508009 1041s Stats: nIt(DAVIDSON) = 1 1041s Energy at sites (6, 7) is -109.151043508009 1041s Stats: nIt(DAVIDSON) = 1 1041s Energy at sites (7, 8) is -109.151043508009 1041s Stats: nIt(DAVIDSON) = 1 1041s Energy at sites (8, 9) is -109.151043508009 1041s Stats: nIt(DAVIDSON) = 1 1041s Energy at sites (9, 10) is -109.151043508009 1041s ****************************************************************** 1041s *** Information on right sweep 1 of instruction 0: 1041s *** Elapsed wall time = 2.375154 seconds 1041s *** |--> S.join = 0.077432 seconds 1041s *** |--> S.solve = 1.40138 seconds 1041s *** |--> S.split = 0.066568 seconds 1041s *** |--> Tensor update = 0.819193 seconds 1041s *** |--> create = 0.181996 seconds 1041s *** |--> destroy = 0.011831 seconds 1041s *** |--> disk write = 0.022296 seconds 1041s *** |--> disk read = 0.07967 seconds 1041s *** |--> calc = 0.523371 seconds 1041s *** Disk write bandwidth = 850.28808177651 MB/s 1041s *** Disk read bandwidth = 237.919513084246 MB/s 1041s *** Minimum energy = -109.151043508009 1041s *** Maximum discarded weight = 0 1041s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 1041s ****************************************************************** 1041s *** Information on completed instruction 0: 1041s *** The reduced virtual dimension DSU(2) = 500 1041s *** The total number of reduced MPS variables = 42088 1041s *** Minimum energy encountered during all instructions = -109.151043508009 1041s *** Minimum energy encountered during the last sweep = -109.151043508009 1041s *** Maximum discarded weight during the last sweep = 0 1041s ****************************************************************** 1041s Stats: nIt(DAVIDSON) = 6 1041s Energy at sites (10, 11) is -109.151043508011 1041s Stats: nIt(DAVIDSON) = 8 1041s Energy at sites (9, 10) is -109.151043508013 1041s Stats: nIt(DAVIDSON) = 9 1041s Energy at sites (8, 9) is -109.151043508014 1041s Stats: nIt(DAVIDSON) = 11 1041s Energy at sites (7, 8) is -109.151043508014 1044s Stats: nIt(DAVIDSON) = 15 1044s Energy at sites (6, 7) is -109.151043508017 1055s Stats: nIt(DAVIDSON) = 15 1055s Energy at sites (5, 6) is -109.15104350802 1061s Stats: nIt(DAVIDSON) = 9 1061s Energy at sites (4, 5) is -109.15104350802 1061s Stats: nIt(DAVIDSON) = 1 1061s Energy at sites (3, 4) is -109.15104350802 1061s Stats: nIt(DAVIDSON) = 1 1061s Energy at sites (2, 3) is -109.15104350802 1061s Stats: nIt(DAVIDSON) = 1 1061s Energy at sites (1, 2) is -109.15104350802 1061s ****************************************************************** 1061s *** Information on left sweep 0 of instruction 1: 1061s *** Elapsed wall time = 19.660959 seconds 1061s *** |--> S.join = 0.026769 seconds 1061s *** |--> S.solve = 18.90302 seconds 1061s *** |--> S.split = 0.050959 seconds 1061s *** |--> Tensor update = 0.679835 seconds 1061s *** |--> create = 0.052842 seconds 1061s *** |--> destroy = 0.005034 seconds 1061s *** |--> disk write = 0.022809 seconds 1061s *** |--> disk read = 0.043454 seconds 1061s *** |--> calc = 0.555671 seconds 1061s *** Disk write bandwidth = 831.033697550172 MB/s 1061s *** Disk read bandwidth = 436.277973749 MB/s 1061s *** Minimum energy = -109.15104350802 1061s *** Maximum discarded weight = 0 1061s ****************************************************************** 1061s Stats: nIt(DAVIDSON) = 1 1061s Energy at sites (0, 1) is -109.15104350802 1061s Stats: nIt(DAVIDSON) = 1 1061s Energy at sites (1, 2) is -109.15104350802 1061s Stats: nIt(DAVIDSON) = 1 1061s Energy at sites (2, 3) is -109.15104350802 1061s Stats: nIt(DAVIDSON) = 1 1061s Energy at sites (3, 4) is -109.15104350802 1061s Stats: nIt(DAVIDSON) = 1 1061s Energy at sites (4, 5) is -109.15104350802 1062s Stats: nIt(DAVIDSON) = 1 1062s Energy at sites (5, 6) is -109.15104350802 1063s Stats: nIt(DAVIDSON) = 1 1063s Energy at sites (6, 7) is -109.15104350802 1063s Stats: nIt(DAVIDSON) = 1 1063s Energy at sites (7, 8) is -109.15104350802 1063s Stats: nIt(DAVIDSON) = 1 1063s Energy at sites (8, 9) is -109.15104350802 1063s Stats: nIt(DAVIDSON) = 1 1063s Energy at sites (9, 10) is -109.15104350802 1063s ****************************************************************** 1063s *** Information on right sweep 0 of instruction 1: 1063s *** Elapsed wall time = 2.340925 seconds 1063s *** |--> S.join = 0.013996 seconds 1063s *** |--> S.solve = 1.404169 seconds 1063s *** |--> S.split = 0.051005 seconds 1063s *** |--> Tensor update = 0.87145 seconds 1063s *** |--> create = 0.219451 seconds 1063s *** |--> destroy = 0.009135 seconds 1063s *** |--> disk write = 0.015909 seconds 1063s *** |--> disk read = 0.010092 seconds 1063s *** |--> calc = 0.616846 seconds 1063s *** Disk write bandwidth = 1191.65397393231 MB/s 1063s *** Disk read bandwidth = 1878.22508991497 MB/s 1063s *** Minimum energy = -109.15104350802 1063s *** Maximum discarded weight = 0 1063s *** Energy difference with respect to previous leftright sweep = 1.15250031740288e-11 1063s ****************************************************************** 1063s *** Information on completed instruction 1: 1063s *** The reduced virtual dimension DSU(2) = 1000 1063s *** The total number of reduced MPS variables = 42088 1063s *** Minimum energy encountered during all instructions = -109.15104350802 1063s *** Minimum energy encountered during the last sweep = -109.15104350802 1063s *** Maximum discarded weight during the last sweep = 0 1063s ****************************************************************** 1063s **************************************************** 1063s *** 2-RDM, 3-RDM, and Correlations calculation *** 1063s **************************************************** 1065s N(N-1) = 90 1065s Double trace of DMRG 2-RDM = 90.0000000000001 1065s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 1065s NOON of irrep Ag = [ 1.98871063391583 , 1.97536197558002 , 0.00984591667502717 , 0.00470461414134368 ]. 1065s NOON of irrep B2g = [ 0.0697523328997062 ]. 1065s NOON of irrep B3g = [ 0.0697523329001836 ]. 1065s NOON of irrep B1u = [ 1.9777616952538 , 0.0233211325788713 , 0.00720716762525807 , 0.00159956993309903 ]. 1065s NOON of irrep B2u = [ 1.9359913142481 ]. 1065s NOON of irrep B3u = [ 1.93599131424877 ]. 1073s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.20421766066358 , 1.37978703121445 , 1.33874690344148 , 1.07463462615606 , 0.251356902909181 , 0.251356902910633 , 1.04222964867775 , 1.36623614189131 , 1.27404307102743 , 0.22583010089125 , 0.240067154994791 , 0.240067154992939 ]. 1073s Idistance(0) = 8.93660241870862 1073s Idistance(1) = 11.6403328324729 1073s Idistance(2) = 19.2776359663057 1073s N(N-1)(N-2) = 720 1073s Triple trace of DMRG 3-RDM = 720.000000000002 1073s *********************************************************** 1073s *** Timing information 2-RDM, 3-RDM, and Correlations *** 1073s *********************************************************** 1073s *** Elapsed wall time = 10.178214 seconds 1073s *** |--> MPS gauge change = 0.084574 seconds 1073s *** |--> Diagram calc = 3.319452 seconds 1073s *** |--> Tensor update = 6.747063 seconds 1073s *** |--> create = 0.55916 seconds 1073s *** |--> destroy = 0.199931 seconds 1073s *** |--> disk write = 0.217525 seconds 1073s *** |--> disk read = 0.064135 seconds 1073s *** |--> calc = 5.706732 seconds 1073s *** Disk write bandwidth = 174.402785621804 MB/s 1073s *** Disk read bandwidth = 591.517360916548 MB/s 1073s *********************************************************** 1090s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 16.848148 seconds. 1090s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 1107s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 16.472155 seconds. 1107s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 1126s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 17.435586 seconds. 1126s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 1143s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 18.027321 seconds. 1143s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 1164s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 20.922763 seconds. 1164s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 1182s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 18.714034 seconds. 1183s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 1206s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 23.255249 seconds. 1206s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 1224s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 18.079431 seconds. 1224s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 1244s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 20.02898 seconds. 1244s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 1263s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 18.330536 seconds. 1263s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 1283s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 20.296746 seconds. 1283s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 1304s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 20.695114 seconds. 1304s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 1305s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 1317s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 1325s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 20.918188 seconds. 1325s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 1327s DMRG::solve_fock : Accuracy = 2.88657986402541e-15 1336s DMRG::solve_fock : Accuracy = 9.99200722162641e-16 1342s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 16.360063 seconds. 1342s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 1342s DMRG::solve_fock : Accuracy = 2.88657986402541e-15 1349s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 1358s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 15.995036 seconds. 1358s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 1359s DMRG::solve_fock : Accuracy = 1.4432899320127e-15 1367s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 1374s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 16.513265 seconds. 1374s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 1375s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 1384s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 1392s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 17.36738 seconds. 1392s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 1393s DMRG::solve_fock : Accuracy = 1.4432899320127e-15 1398s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 1404s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 12.379587 seconds. 1404s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 1404s DMRG::solve_fock : Accuracy = 9.43689570931383e-16 1412s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 1419s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 15.18328 seconds. 1419s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 1420s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 1427s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 1435s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 15.990978 seconds. 1435s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 1436s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 1443s DMRG::solve_fock : Accuracy = 4.16333634234434e-16 1452s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 16.408639 seconds. 1452s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 1452s DMRG::solve_fock : Accuracy = 2.05391259555654e-15 1459s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 1467s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 14.518347 seconds. 1467s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 1467s DMRG::solve_fock : Accuracy = 2.1094237467878e-15 1474s DMRG::solve_fock : Accuracy = 3.88578058618805e-16 1482s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 14.999978 seconds. 1482s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 1482s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 1489s DMRG::solve_fock : Accuracy = 1.11022302462516e-16 1496s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 14.460795 seconds. 1496s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 1496s Info on DMRG::operators rm call to system: 0 1496s CASPT2 : Deviation from pseudocanonical = 3.11380842875709 1497s No file /tmp/CheMPS2_eri_temp.h5 found. 1497s CASPT2 : Deviation from pseudocanonical = 2.91447102432466e-15 1497s CASPT2 : Old size V_SD space = 7826 1498s CASPT2 : Wall time tensors = 0.808669 seconds 1517s CASPT2 : New size V_SD space = 7766 1517s CASPT2 : Wall time diag(ovlp) = 19.37227 seconds 1518s CASPT2 : Solution algorithm = Davidson 1518s CASPT2 : Minimum(diagonal) = 1.24525740152989 1518s CASPT2 : Number of iterations = 13 1518s CASPT2 : Residual norm = 3.55077362928112e-11 1518s CASPT2 : Reference weight = 0.971378386034418 1518s CASPT2 : Wall time solution = 0.860219 seconds 1518s CASPT2 : E2 [DIAGONAL] = -0.116186995378297 1518s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484251175 1518s CASPT2 : E2 [VARIATIONAL] = -0.116979484251182 1518s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992271 1518s Info on system( rm CheMPS2_DIIS.h5 ) = 0 1519s 1519s autopkgtest [13:13:50]: test bintest: -----------------------] 1520s autopkgtest [13:13:51]: test bintest: - - - - - - - - - - results - - - - - - - - - - 1520s bintest PASS 1521s autopkgtest [13:13:52]: @@@@@@@@@@@@@@@@@@@@ summary 1521s libtest FAIL non-zero exit status 1 1521s pytest PASS 1521s bintest PASS