0s autopkgtest [03:17:06]: starting date and time: 2025-11-14 03:17:06+0000 0s autopkgtest [03:17:06]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [03:17:06]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.4v6q1ar8/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:numpy --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=numpy/1:2.3.4+ds-3ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-ppc64el --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@bos03-ppc64el-10.secgroup --name adt-resolute-ppc64el-chemps2-20251114-031706-juju-7f2275-prod-proposed-migration-environment-20-ba81265e-15b5-4744-b735-0f8243724132 --image adt/ubuntu-resolute-ppc64el-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-proposed-migration-ppc64el -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 3s Creating nova instance adt-resolute-ppc64el-chemps2-20251114-031706-juju-7f2275-prod-proposed-migration-environment-20-ba81265e-15b5-4744-b735-0f8243724132 from image adt/ubuntu-resolute-ppc64el-server-20251114.img (UUID 54364115-0cac-4fbe-a123-084639c746bf)... 53s autopkgtest [03:17:59]: testbed dpkg architecture: ppc64el 54s autopkgtest [03:18:00]: testbed apt version: 3.1.11 54s autopkgtest [03:18:00]: @@@@@@@@@@@@@@@@@@@@ test bed setup 54s autopkgtest [03:18:00]: testbed release detected to be: None 55s autopkgtest [03:18:01]: updating testbed package index (apt update) 55s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [87.8 kB] 56s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 56s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 56s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 56s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [9848 B] 56s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [22.4 kB] 56s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [787 kB] 57s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [83.2 kB] 57s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main ppc64el Packages [141 kB] 57s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/restricted ppc64el Packages [940 B] 57s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/universe ppc64el Packages [442 kB] 57s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse ppc64el Packages [10.5 kB] 58s Fetched 1585 kB in 2s (701 kB/s) 58s Reading package lists... 59s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 59s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 59s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 60s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 60s Reading package lists... 61s Reading package lists... 61s Building dependency tree... 61s Reading state information... 61s Calculating upgrade... 61s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 61s autopkgtest [03:18:07]: upgrading testbed (apt dist-upgrade and autopurge) 61s Reading package lists... 61s Building dependency tree... 61s Reading state information... 61s Calculating upgrade... 62s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 62s Reading package lists... 62s Building dependency tree... 62s Reading state information... 62s Solving dependencies... 62s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 65s autopkgtest [03:18:11]: testbed running kernel: Linux 6.17.0-5-generic #5-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 22 10:02:41 UTC 2025 65s autopkgtest [03:18:11]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 70s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (dsc) [2570 B] 70s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (tar) [1250 kB] 70s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (diff) [15.4 kB] 70s gpgv: Signature made Sun Mar 16 13:28:47 2025 UTC 70s gpgv: using RSA key 9CA877749FAB2E4FA96862ECDC686A27B43481B0 70s gpgv: Can't check signature: No public key 70s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-4.dsc: no acceptable signature found 71s autopkgtest [03:18:17]: testing package chemps2 version 1.8.12-4 71s autopkgtest [03:18:17]: build not needed 72s autopkgtest [03:18:18]: test libtest: preparing testbed 72s Reading package lists... 72s Building dependency tree... 72s Reading state information... 72s Solving dependencies... 73s The following NEW packages will be installed: 73s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-powerpc64le-linux-gnu 73s cpp-powerpc64le-linux-gnu g++ g++-15 g++-15-powerpc64le-linux-gnu 73s g++-powerpc64le-linux-gnu gcc gcc-15 gcc-15-powerpc64le-linux-gnu 73s gcc-powerpc64le-linux-gnu hdf5-helpers krb5-multidev libaec-dev libaec0 73s libasan8 libblas3 libbrotli-dev libcc1-0 libchemps2-3t64 libchemps2-dev 73s libcurl4-openssl-dev libevent-2.1-7t64 libgcc-15-dev libgfortran5 libgmp-dev 73s libgmpxx4ldbl libgnutls-dane0t64 libgnutls-openssl27t64 libgnutls28-dev 73s libgomp1 libgssrpc4t64 libhdf5-310 libhdf5-cpp-310 libhdf5-dev 73s libhdf5-fortran-310 libhdf5-hl-310 libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 73s libidn2-dev libisl23 libitm1 libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev 73s libjpeg8 libjpeg8-dev libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 73s libkdb5-10t64 libkrb5-dev liblapack3 libldap-dev liblsan0 libmpc3 73s libnghttp2-dev libp11-kit-dev libpkgconf3 libpsl-dev libquadmath0 librhash1 73s librtmp-dev libssh2-1-dev libssl-dev libstdc++-15-dev libsz2 libtasn1-6-dev 73s libtsan2 libubsan1 libunbound8 libzstd-dev nettle-dev pkgconf pkgconf-bin 73s python3-all python3-chemps2 python3-numpy python3-numpy-dev zlib1g-dev 73s 0 upgraded, 85 newly installed, 0 to remove and 0 not upgraded. 73s Need to get 106 MB of archives. 73s After this operation, 412 MB of additional disk space will be used. 73s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main ppc64el python3-numpy-dev ppc64el 1:2.3.4+ds-3ubuntu1 [153 kB] 73s Get:2 http://ftpmaster.internal/ubuntu resolute/main ppc64el libblas3 ppc64el 3.12.1-7 [291 kB] 73s Get:3 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgfortran5 ppc64el 15.2.0-7ubuntu1 [620 kB] 74s Get:4 http://ftpmaster.internal/ubuntu resolute/main ppc64el liblapack3 ppc64el 3.12.1-7 [2960 kB] 75s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main ppc64el python3-numpy ppc64el 1:2.3.4+ds-3ubuntu1 [5725 kB] 77s Get:6 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgomp1 ppc64el 15.2.0-7ubuntu1 [169 kB] 77s Get:7 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libaec0 ppc64el 1.1.4-2 [30.3 kB] 77s Get:8 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libsz2 ppc64el 1.1.4-2 [5646 B] 77s Get:9 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-310 ppc64el 1.14.5+repack-4 [1543 kB] 77s Get:10 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libchemps2-3t64 ppc64el 1.8.12-4 [617 kB] 78s Get:11 http://ftpmaster.internal/ubuntu resolute/universe ppc64el chemps2 ppc64el 1.8.12-4 [28.3 kB] 78s Get:12 http://ftpmaster.internal/ubuntu resolute/main ppc64el cmake-data all 3.31.6-2ubuntu6 [2295 kB] 78s Get:13 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjsoncpp26 ppc64el 1.9.6-4 [93.5 kB] 78s Get:14 http://ftpmaster.internal/ubuntu resolute/main ppc64el librhash1 ppc64el 1.4.6-1 [151 kB] 78s Get:15 http://ftpmaster.internal/ubuntu resolute/main ppc64el cmake ppc64el 3.31.6-2ubuntu6 [12.9 MB] 80s Get:16 http://ftpmaster.internal/ubuntu resolute/main ppc64el libisl23 ppc64el 0.27-1 [882 kB] 80s Get:17 http://ftpmaster.internal/ubuntu resolute/main ppc64el libmpc3 ppc64el 1.3.1-2 [62.5 kB] 80s Get:18 http://ftpmaster.internal/ubuntu resolute/main ppc64el cpp-15-powerpc64le-linux-gnu ppc64el 15.2.0-7ubuntu1 [11.4 MB] 81s Get:19 http://ftpmaster.internal/ubuntu resolute/main ppc64el cpp-15 ppc64el 15.2.0-7ubuntu1 [1032 B] 81s Get:20 http://ftpmaster.internal/ubuntu resolute/main ppc64el cpp-powerpc64le-linux-gnu ppc64el 4:15.2.0-4ubuntu1 [5746 B] 81s Get:21 http://ftpmaster.internal/ubuntu resolute/main ppc64el cpp ppc64el 4:15.2.0-4ubuntu1 [22.4 kB] 81s Get:22 http://ftpmaster.internal/ubuntu resolute/main ppc64el libcc1-0 ppc64el 15.2.0-7ubuntu1 [49.0 kB] 81s Get:23 http://ftpmaster.internal/ubuntu resolute/main ppc64el libitm1 ppc64el 15.2.0-7ubuntu1 [32.3 kB] 81s Get:24 http://ftpmaster.internal/ubuntu resolute/main ppc64el libasan8 ppc64el 15.2.0-7ubuntu1 [3006 kB] 82s Get:25 http://ftpmaster.internal/ubuntu resolute/main ppc64el liblsan0 ppc64el 15.2.0-7ubuntu1 [1374 kB] 82s Get:26 http://ftpmaster.internal/ubuntu resolute/main ppc64el libtsan2 ppc64el 15.2.0-7ubuntu1 [2728 kB] 82s Get:27 http://ftpmaster.internal/ubuntu resolute/main ppc64el libubsan1 ppc64el 15.2.0-7ubuntu1 [1231 kB] 82s Get:28 http://ftpmaster.internal/ubuntu resolute/main ppc64el libquadmath0 ppc64el 15.2.0-7ubuntu1 [160 kB] 82s Get:29 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgcc-15-dev ppc64el 15.2.0-7ubuntu1 [1670 kB] 82s Get:30 http://ftpmaster.internal/ubuntu resolute/main ppc64el gcc-15-powerpc64le-linux-gnu ppc64el 15.2.0-7ubuntu1 [22.4 MB] 85s Get:31 http://ftpmaster.internal/ubuntu resolute/main ppc64el gcc-15 ppc64el 15.2.0-7ubuntu1 [524 kB] 85s Get:32 http://ftpmaster.internal/ubuntu resolute/main ppc64el gcc-powerpc64le-linux-gnu ppc64el 4:15.2.0-4ubuntu1 [1220 B] 85s Get:33 http://ftpmaster.internal/ubuntu resolute/main ppc64el gcc ppc64el 4:15.2.0-4ubuntu1 [5032 B] 85s Get:34 http://ftpmaster.internal/ubuntu resolute/main ppc64el libstdc++-15-dev ppc64el 15.2.0-7ubuntu1 [2744 kB] 85s Get:35 http://ftpmaster.internal/ubuntu resolute/main ppc64el g++-15-powerpc64le-linux-gnu ppc64el 15.2.0-7ubuntu1 [13.0 MB] 87s Get:36 http://ftpmaster.internal/ubuntu resolute/main ppc64el g++-15 ppc64el 15.2.0-7ubuntu1 [23.7 kB] 87s Get:37 http://ftpmaster.internal/ubuntu resolute/main ppc64el g++-powerpc64le-linux-gnu ppc64el 4:15.2.0-4ubuntu1 [970 B] 87s Get:38 http://ftpmaster.internal/ubuntu resolute/main ppc64el g++ ppc64el 4:15.2.0-4ubuntu1 [1092 B] 87s Get:39 http://ftpmaster.internal/ubuntu resolute/universe ppc64el hdf5-helpers ppc64el 1.14.5+repack-4 [17.1 kB] 87s Get:40 http://ftpmaster.internal/ubuntu resolute/main ppc64el comerr-dev ppc64el 2.1-1.47.2-3ubuntu2 [45.4 kB] 87s Get:41 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgssrpc4t64 ppc64el 1.21.3-5ubuntu2 [64.9 kB] 87s Get:42 http://ftpmaster.internal/ubuntu resolute/main ppc64el libkadm5clnt-mit12 ppc64el 1.21.3-5ubuntu2 [43.7 kB] 87s Get:43 http://ftpmaster.internal/ubuntu resolute/main ppc64el libkdb5-10t64 ppc64el 1.21.3-5ubuntu2 [47.6 kB] 87s Get:44 http://ftpmaster.internal/ubuntu resolute/main ppc64el libkadm5srv-mit12 ppc64el 1.21.3-5ubuntu2 [63.7 kB] 87s Get:45 http://ftpmaster.internal/ubuntu resolute/main ppc64el krb5-multidev ppc64el 1.21.3-5ubuntu2 [125 kB] 87s Get:46 http://ftpmaster.internal/ubuntu resolute/main ppc64el libbrotli-dev ppc64el 1.1.0-2build6 [428 kB] 87s Get:47 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libchemps2-dev ppc64el 1.8.12-4 [694 kB] 87s Get:48 http://ftpmaster.internal/ubuntu resolute/main ppc64el libidn2-dev ppc64el 2.3.8-4 [125 kB] 87s Get:49 http://ftpmaster.internal/ubuntu resolute/main ppc64el libkrb5-dev ppc64el 1.21.3-5ubuntu2 [11.9 kB] 87s Get:50 http://ftpmaster.internal/ubuntu resolute/main ppc64el libldap-dev ppc64el 2.6.10+dfsg-1ubuntu2 [381 kB] 87s Get:51 http://ftpmaster.internal/ubuntu resolute/main ppc64el libpkgconf3 ppc64el 1.8.1-4build1 [37.9 kB] 87s Get:52 http://ftpmaster.internal/ubuntu resolute/main ppc64el pkgconf-bin ppc64el 1.8.1-4build1 [22.7 kB] 87s Get:53 http://ftpmaster.internal/ubuntu resolute/main ppc64el pkgconf ppc64el 1.8.1-4build1 [16.8 kB] 87s Get:54 http://ftpmaster.internal/ubuntu resolute/main ppc64el libnghttp2-dev ppc64el 1.64.0-1.1ubuntu1 [138 kB] 87s Get:55 http://ftpmaster.internal/ubuntu resolute/main ppc64el libpsl-dev ppc64el 0.21.2-1.1build1 [79.1 kB] 87s Get:56 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgmpxx4ldbl ppc64el 2:6.3.0+dfsg-5ubuntu1 [10.2 kB] 87s Get:57 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgmp-dev ppc64el 2:6.3.0+dfsg-5ubuntu1 [382 kB] 87s Get:58 http://ftpmaster.internal/ubuntu resolute/main ppc64el libevent-2.1-7t64 ppc64el 2.1.12-stable-10build1 [172 kB] 87s Get:59 http://ftpmaster.internal/ubuntu resolute/main ppc64el libunbound8 ppc64el 1.22.0-2ubuntu4 [570 kB] 87s Get:60 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgnutls-dane0t64 ppc64el 3.8.9-3ubuntu2 [25.4 kB] 87s Get:61 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgnutls-openssl27t64 ppc64el 3.8.9-3ubuntu2 [24.8 kB] 87s Get:62 http://ftpmaster.internal/ubuntu resolute/main ppc64el libp11-kit-dev ppc64el 0.25.9-2 [29.3 kB] 87s Get:63 http://ftpmaster.internal/ubuntu resolute/main ppc64el libtasn1-6-dev ppc64el 4.20.0-2build1 [106 kB] 87s Get:64 http://ftpmaster.internal/ubuntu resolute/main ppc64el nettle-dev ppc64el 3.10.2-1 [1235 kB] 87s Get:65 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgnutls28-dev ppc64el 3.8.9-3ubuntu2 [1236 kB] 87s Get:66 http://ftpmaster.internal/ubuntu resolute/main ppc64el zlib1g-dev ppc64el 1:1.3.dfsg+really1.3.1-1ubuntu2 [903 kB] 87s Get:67 http://ftpmaster.internal/ubuntu resolute/main ppc64el librtmp-dev ppc64el 2.4+20151223.gitfa8646d.1-3 [77.1 kB] 87s Get:68 http://ftpmaster.internal/ubuntu resolute/main ppc64el libssl-dev ppc64el 3.5.3-1ubuntu2 [3418 kB] 88s Get:69 http://ftpmaster.internal/ubuntu resolute/main ppc64el libssh2-1-dev ppc64el 1.11.1-1build1 [318 kB] 88s Get:70 http://ftpmaster.internal/ubuntu resolute/main ppc64el libzstd-dev ppc64el 1.5.7+dfsg-2 [528 kB] 88s Get:71 http://ftpmaster.internal/ubuntu resolute/main ppc64el libcurl4-openssl-dev ppc64el 8.14.1-2ubuntu1 [639 kB] 88s Get:72 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-cpp-310 ppc64el 1.14.5+repack-4 [128 kB] 88s Get:73 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-fortran-310 ppc64el 1.14.5+repack-4 [118 kB] 88s Get:74 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-hl-310 ppc64el 1.14.5+repack-4 [76.2 kB] 88s Get:75 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-hl-fortran-310 ppc64el 1.14.5+repack-4 [35.0 kB] 88s Get:76 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-hl-cpp-310 ppc64el 1.14.5+repack-4 [11.7 kB] 88s Get:77 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg-turbo8 ppc64el 2.1.5-4ubuntu2 [215 kB] 88s Get:78 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg-turbo8-dev ppc64el 2.1.5-4ubuntu2 [358 kB] 88s Get:79 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg8 ppc64el 8c-2ubuntu11 [2148 B] 88s Get:80 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg8-dev ppc64el 8c-2ubuntu11 [1484 B] 88s Get:81 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg-dev ppc64el 8c-2ubuntu11 [1486 B] 88s Get:82 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libaec-dev ppc64el 1.1.4-2 [28.3 kB] 88s Get:83 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-dev ppc64el 1.14.5+repack-4 [3930 kB] 88s Get:84 http://ftpmaster.internal/ubuntu resolute/main ppc64el python3-all ppc64el 3.13.7-1 [884 B] 88s Get:85 http://ftpmaster.internal/ubuntu resolute/universe ppc64el python3-chemps2 ppc64el 1.8.12-4 [113 kB] 89s Fetched 106 MB in 16s (6754 kB/s) 89s Selecting previously unselected package python3-numpy-dev:ppc64el. 89s (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 ... 81021 files and directories currently installed.) 89s Preparing to unpack .../00-python3-numpy-dev_1%3a2.3.4+ds-3ubuntu1_ppc64el.deb ... 89s Unpacking python3-numpy-dev:ppc64el (1:2.3.4+ds-3ubuntu1) ... 89s Selecting previously unselected package libblas3:ppc64el. 89s Preparing to unpack .../01-libblas3_3.12.1-7_ppc64el.deb ... 89s Unpacking libblas3:ppc64el (3.12.1-7) ... 89s Selecting previously unselected package libgfortran5:ppc64el. 89s Preparing to unpack .../02-libgfortran5_15.2.0-7ubuntu1_ppc64el.deb ... 89s Unpacking libgfortran5:ppc64el (15.2.0-7ubuntu1) ... 89s Selecting previously unselected package liblapack3:ppc64el. 89s Preparing to unpack .../03-liblapack3_3.12.1-7_ppc64el.deb ... 89s Unpacking liblapack3:ppc64el (3.12.1-7) ... 89s Selecting previously unselected package python3-numpy. 89s Preparing to unpack .../04-python3-numpy_1%3a2.3.4+ds-3ubuntu1_ppc64el.deb ... 89s Unpacking python3-numpy (1:2.3.4+ds-3ubuntu1) ... 90s Selecting previously unselected package libgomp1:ppc64el. 90s Preparing to unpack .../05-libgomp1_15.2.0-7ubuntu1_ppc64el.deb ... 90s Unpacking libgomp1:ppc64el (15.2.0-7ubuntu1) ... 90s Selecting previously unselected package libaec0:ppc64el. 90s Preparing to unpack .../06-libaec0_1.1.4-2_ppc64el.deb ... 90s Unpacking libaec0:ppc64el (1.1.4-2) ... 90s Selecting previously unselected package libsz2:ppc64el. 90s Preparing to unpack .../07-libsz2_1.1.4-2_ppc64el.deb ... 90s Unpacking libsz2:ppc64el (1.1.4-2) ... 90s Selecting previously unselected package libhdf5-310:ppc64el. 90s Preparing to unpack .../08-libhdf5-310_1.14.5+repack-4_ppc64el.deb ... 90s Unpacking libhdf5-310:ppc64el (1.14.5+repack-4) ... 90s Selecting previously unselected package libchemps2-3t64:ppc64el. 90s Preparing to unpack .../09-libchemps2-3t64_1.8.12-4_ppc64el.deb ... 90s Unpacking libchemps2-3t64:ppc64el (1.8.12-4) ... 90s Selecting previously unselected package chemps2. 90s Preparing to unpack .../10-chemps2_1.8.12-4_ppc64el.deb ... 90s Unpacking chemps2 (1.8.12-4) ... 90s Selecting previously unselected package cmake-data. 90s Preparing to unpack .../11-cmake-data_3.31.6-2ubuntu6_all.deb ... 90s Unpacking cmake-data (3.31.6-2ubuntu6) ... 90s Selecting previously unselected package libjsoncpp26:ppc64el. 90s Preparing to unpack .../12-libjsoncpp26_1.9.6-4_ppc64el.deb ... 90s Unpacking libjsoncpp26:ppc64el (1.9.6-4) ... 90s Selecting previously unselected package librhash1:ppc64el. 90s Preparing to unpack .../13-librhash1_1.4.6-1_ppc64el.deb ... 90s Unpacking librhash1:ppc64el (1.4.6-1) ... 90s Selecting previously unselected package cmake. 90s Preparing to unpack .../14-cmake_3.31.6-2ubuntu6_ppc64el.deb ... 90s Unpacking cmake (3.31.6-2ubuntu6) ... 90s Selecting previously unselected package libisl23:ppc64el. 90s Preparing to unpack .../15-libisl23_0.27-1_ppc64el.deb ... 90s Unpacking libisl23:ppc64el (0.27-1) ... 90s Selecting previously unselected package libmpc3:ppc64el. 90s Preparing to unpack .../16-libmpc3_1.3.1-2_ppc64el.deb ... 90s Unpacking libmpc3:ppc64el (1.3.1-2) ... 90s Selecting previously unselected package cpp-15-powerpc64le-linux-gnu. 90s Preparing to unpack .../17-cpp-15-powerpc64le-linux-gnu_15.2.0-7ubuntu1_ppc64el.deb ... 90s Unpacking cpp-15-powerpc64le-linux-gnu (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package cpp-15. 91s Preparing to unpack .../18-cpp-15_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking cpp-15 (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package cpp-powerpc64le-linux-gnu. 91s Preparing to unpack .../19-cpp-powerpc64le-linux-gnu_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 91s Unpacking cpp-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 91s Selecting previously unselected package cpp. 91s Preparing to unpack .../20-cpp_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 91s Unpacking cpp (4:15.2.0-4ubuntu1) ... 91s Selecting previously unselected package libcc1-0:ppc64el. 91s Preparing to unpack .../21-libcc1-0_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking libcc1-0:ppc64el (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package libitm1:ppc64el. 91s Preparing to unpack .../22-libitm1_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking libitm1:ppc64el (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package libasan8:ppc64el. 91s Preparing to unpack .../23-libasan8_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking libasan8:ppc64el (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package liblsan0:ppc64el. 91s Preparing to unpack .../24-liblsan0_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking liblsan0:ppc64el (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package libtsan2:ppc64el. 91s Preparing to unpack .../25-libtsan2_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking libtsan2:ppc64el (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package libubsan1:ppc64el. 91s Preparing to unpack .../26-libubsan1_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking libubsan1:ppc64el (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package libquadmath0:ppc64el. 91s Preparing to unpack .../27-libquadmath0_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking libquadmath0:ppc64el (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package libgcc-15-dev:ppc64el. 91s Preparing to unpack .../28-libgcc-15-dev_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking libgcc-15-dev:ppc64el (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package gcc-15-powerpc64le-linux-gnu. 91s Preparing to unpack .../29-gcc-15-powerpc64le-linux-gnu_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking gcc-15-powerpc64le-linux-gnu (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package gcc-15. 91s Preparing to unpack .../30-gcc-15_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking gcc-15 (15.2.0-7ubuntu1) ... 91s Selecting previously unselected package gcc-powerpc64le-linux-gnu. 91s Preparing to unpack .../31-gcc-powerpc64le-linux-gnu_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 91s Unpacking gcc-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 91s Selecting previously unselected package gcc. 91s Preparing to unpack .../32-gcc_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 91s Unpacking gcc (4:15.2.0-4ubuntu1) ... 91s Selecting previously unselected package libstdc++-15-dev:ppc64el. 91s Preparing to unpack .../33-libstdc++-15-dev_15.2.0-7ubuntu1_ppc64el.deb ... 91s Unpacking libstdc++-15-dev:ppc64el (15.2.0-7ubuntu1) ... 92s Selecting previously unselected package g++-15-powerpc64le-linux-gnu. 92s Preparing to unpack .../34-g++-15-powerpc64le-linux-gnu_15.2.0-7ubuntu1_ppc64el.deb ... 92s Unpacking g++-15-powerpc64le-linux-gnu (15.2.0-7ubuntu1) ... 92s Selecting previously unselected package g++-15. 92s Preparing to unpack .../35-g++-15_15.2.0-7ubuntu1_ppc64el.deb ... 92s Unpacking g++-15 (15.2.0-7ubuntu1) ... 92s Selecting previously unselected package g++-powerpc64le-linux-gnu. 92s Preparing to unpack .../36-g++-powerpc64le-linux-gnu_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 92s Unpacking g++-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 92s Selecting previously unselected package g++. 92s Preparing to unpack .../37-g++_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 92s Unpacking g++ (4:15.2.0-4ubuntu1) ... 92s Selecting previously unselected package hdf5-helpers. 92s Preparing to unpack .../38-hdf5-helpers_1.14.5+repack-4_ppc64el.deb ... 92s Unpacking hdf5-helpers (1.14.5+repack-4) ... 92s Selecting previously unselected package comerr-dev:ppc64el. 92s Preparing to unpack .../39-comerr-dev_2.1-1.47.2-3ubuntu2_ppc64el.deb ... 92s Unpacking comerr-dev:ppc64el (2.1-1.47.2-3ubuntu2) ... 92s Selecting previously unselected package libgssrpc4t64:ppc64el. 92s Preparing to unpack .../40-libgssrpc4t64_1.21.3-5ubuntu2_ppc64el.deb ... 92s Unpacking libgssrpc4t64:ppc64el (1.21.3-5ubuntu2) ... 92s Selecting previously unselected package libkadm5clnt-mit12:ppc64el. 92s Preparing to unpack .../41-libkadm5clnt-mit12_1.21.3-5ubuntu2_ppc64el.deb ... 92s Unpacking libkadm5clnt-mit12:ppc64el (1.21.3-5ubuntu2) ... 92s Selecting previously unselected package libkdb5-10t64:ppc64el. 92s Preparing to unpack .../42-libkdb5-10t64_1.21.3-5ubuntu2_ppc64el.deb ... 92s Unpacking libkdb5-10t64:ppc64el (1.21.3-5ubuntu2) ... 92s Selecting previously unselected package libkadm5srv-mit12:ppc64el. 92s Preparing to unpack .../43-libkadm5srv-mit12_1.21.3-5ubuntu2_ppc64el.deb ... 92s Unpacking libkadm5srv-mit12:ppc64el (1.21.3-5ubuntu2) ... 92s Selecting previously unselected package krb5-multidev:ppc64el. 92s Preparing to unpack .../44-krb5-multidev_1.21.3-5ubuntu2_ppc64el.deb ... 92s Unpacking krb5-multidev:ppc64el (1.21.3-5ubuntu2) ... 92s Selecting previously unselected package libbrotli-dev:ppc64el. 92s Preparing to unpack .../45-libbrotli-dev_1.1.0-2build6_ppc64el.deb ... 92s Unpacking libbrotli-dev:ppc64el (1.1.0-2build6) ... 92s Selecting previously unselected package libchemps2-dev. 92s Preparing to unpack .../46-libchemps2-dev_1.8.12-4_ppc64el.deb ... 92s Unpacking libchemps2-dev (1.8.12-4) ... 92s Selecting previously unselected package libidn2-dev:ppc64el. 92s Preparing to unpack .../47-libidn2-dev_2.3.8-4_ppc64el.deb ... 92s Unpacking libidn2-dev:ppc64el (2.3.8-4) ... 92s Selecting previously unselected package libkrb5-dev:ppc64el. 92s Preparing to unpack .../48-libkrb5-dev_1.21.3-5ubuntu2_ppc64el.deb ... 92s Unpacking libkrb5-dev:ppc64el (1.21.3-5ubuntu2) ... 92s Selecting previously unselected package libldap-dev:ppc64el. 92s Preparing to unpack .../49-libldap-dev_2.6.10+dfsg-1ubuntu2_ppc64el.deb ... 92s Unpacking libldap-dev:ppc64el (2.6.10+dfsg-1ubuntu2) ... 92s Selecting previously unselected package libpkgconf3:ppc64el. 92s Preparing to unpack .../50-libpkgconf3_1.8.1-4build1_ppc64el.deb ... 92s Unpacking libpkgconf3:ppc64el (1.8.1-4build1) ... 92s Selecting previously unselected package pkgconf-bin. 92s Preparing to unpack .../51-pkgconf-bin_1.8.1-4build1_ppc64el.deb ... 92s Unpacking pkgconf-bin (1.8.1-4build1) ... 92s Selecting previously unselected package pkgconf:ppc64el. 92s Preparing to unpack .../52-pkgconf_1.8.1-4build1_ppc64el.deb ... 92s Unpacking pkgconf:ppc64el (1.8.1-4build1) ... 92s Selecting previously unselected package libnghttp2-dev:ppc64el. 92s Preparing to unpack .../53-libnghttp2-dev_1.64.0-1.1ubuntu1_ppc64el.deb ... 92s Unpacking libnghttp2-dev:ppc64el (1.64.0-1.1ubuntu1) ... 92s Selecting previously unselected package libpsl-dev:ppc64el. 92s Preparing to unpack .../54-libpsl-dev_0.21.2-1.1build1_ppc64el.deb ... 92s Unpacking libpsl-dev:ppc64el (0.21.2-1.1build1) ... 92s Selecting previously unselected package libgmpxx4ldbl:ppc64el. 92s Preparing to unpack .../55-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_ppc64el.deb ... 92s Unpacking libgmpxx4ldbl:ppc64el (2:6.3.0+dfsg-5ubuntu1) ... 92s Selecting previously unselected package libgmp-dev:ppc64el. 92s Preparing to unpack .../56-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_ppc64el.deb ... 92s Unpacking libgmp-dev:ppc64el (2:6.3.0+dfsg-5ubuntu1) ... 92s Selecting previously unselected package libevent-2.1-7t64:ppc64el. 92s Preparing to unpack .../57-libevent-2.1-7t64_2.1.12-stable-10build1_ppc64el.deb ... 92s Unpacking libevent-2.1-7t64:ppc64el (2.1.12-stable-10build1) ... 92s Selecting previously unselected package libunbound8:ppc64el. 92s Preparing to unpack .../58-libunbound8_1.22.0-2ubuntu4_ppc64el.deb ... 92s Unpacking libunbound8:ppc64el (1.22.0-2ubuntu4) ... 92s Selecting previously unselected package libgnutls-dane0t64:ppc64el. 92s Preparing to unpack .../59-libgnutls-dane0t64_3.8.9-3ubuntu2_ppc64el.deb ... 92s Unpacking libgnutls-dane0t64:ppc64el (3.8.9-3ubuntu2) ... 92s Selecting previously unselected package libgnutls-openssl27t64:ppc64el. 92s Preparing to unpack .../60-libgnutls-openssl27t64_3.8.9-3ubuntu2_ppc64el.deb ... 92s Unpacking libgnutls-openssl27t64:ppc64el (3.8.9-3ubuntu2) ... 93s Selecting previously unselected package libp11-kit-dev:ppc64el. 93s Preparing to unpack .../61-libp11-kit-dev_0.25.9-2_ppc64el.deb ... 93s Unpacking libp11-kit-dev:ppc64el (0.25.9-2) ... 93s Selecting previously unselected package libtasn1-6-dev:ppc64el. 93s Preparing to unpack .../62-libtasn1-6-dev_4.20.0-2build1_ppc64el.deb ... 93s Unpacking libtasn1-6-dev:ppc64el (4.20.0-2build1) ... 93s Selecting previously unselected package nettle-dev:ppc64el. 93s Preparing to unpack .../63-nettle-dev_3.10.2-1_ppc64el.deb ... 93s Unpacking nettle-dev:ppc64el (3.10.2-1) ... 93s Selecting previously unselected package libgnutls28-dev:ppc64el. 93s Preparing to unpack .../64-libgnutls28-dev_3.8.9-3ubuntu2_ppc64el.deb ... 93s Unpacking libgnutls28-dev:ppc64el (3.8.9-3ubuntu2) ... 93s Selecting previously unselected package zlib1g-dev:ppc64el. 93s Preparing to unpack .../65-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_ppc64el.deb ... 93s Unpacking zlib1g-dev:ppc64el (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 93s Selecting previously unselected package librtmp-dev:ppc64el. 93s Preparing to unpack .../66-librtmp-dev_2.4+20151223.gitfa8646d.1-3_ppc64el.deb ... 93s Unpacking librtmp-dev:ppc64el (2.4+20151223.gitfa8646d.1-3) ... 93s Selecting previously unselected package libssl-dev:ppc64el. 93s Preparing to unpack .../67-libssl-dev_3.5.3-1ubuntu2_ppc64el.deb ... 93s Unpacking libssl-dev:ppc64el (3.5.3-1ubuntu2) ... 93s Selecting previously unselected package libssh2-1-dev:ppc64el. 93s Preparing to unpack .../68-libssh2-1-dev_1.11.1-1build1_ppc64el.deb ... 93s Unpacking libssh2-1-dev:ppc64el (1.11.1-1build1) ... 93s Selecting previously unselected package libzstd-dev:ppc64el. 93s Preparing to unpack .../69-libzstd-dev_1.5.7+dfsg-2_ppc64el.deb ... 93s Unpacking libzstd-dev:ppc64el (1.5.7+dfsg-2) ... 93s Selecting previously unselected package libcurl4-openssl-dev:ppc64el. 93s Preparing to unpack .../70-libcurl4-openssl-dev_8.14.1-2ubuntu1_ppc64el.deb ... 93s Unpacking libcurl4-openssl-dev:ppc64el (8.14.1-2ubuntu1) ... 93s Selecting previously unselected package libhdf5-cpp-310:ppc64el. 93s Preparing to unpack .../71-libhdf5-cpp-310_1.14.5+repack-4_ppc64el.deb ... 93s Unpacking libhdf5-cpp-310:ppc64el (1.14.5+repack-4) ... 93s Selecting previously unselected package libhdf5-fortran-310:ppc64el. 93s Preparing to unpack .../72-libhdf5-fortran-310_1.14.5+repack-4_ppc64el.deb ... 93s Unpacking libhdf5-fortran-310:ppc64el (1.14.5+repack-4) ... 93s Selecting previously unselected package libhdf5-hl-310:ppc64el. 93s Preparing to unpack .../73-libhdf5-hl-310_1.14.5+repack-4_ppc64el.deb ... 93s Unpacking libhdf5-hl-310:ppc64el (1.14.5+repack-4) ... 93s Selecting previously unselected package libhdf5-hl-fortran-310:ppc64el. 93s Preparing to unpack .../74-libhdf5-hl-fortran-310_1.14.5+repack-4_ppc64el.deb ... 93s Unpacking libhdf5-hl-fortran-310:ppc64el (1.14.5+repack-4) ... 93s Selecting previously unselected package libhdf5-hl-cpp-310:ppc64el. 93s Preparing to unpack .../75-libhdf5-hl-cpp-310_1.14.5+repack-4_ppc64el.deb ... 93s Unpacking libhdf5-hl-cpp-310:ppc64el (1.14.5+repack-4) ... 93s Selecting previously unselected package libjpeg-turbo8:ppc64el. 93s Preparing to unpack .../76-libjpeg-turbo8_2.1.5-4ubuntu2_ppc64el.deb ... 93s Unpacking libjpeg-turbo8:ppc64el (2.1.5-4ubuntu2) ... 93s Selecting previously unselected package libjpeg-turbo8-dev:ppc64el. 93s Preparing to unpack .../77-libjpeg-turbo8-dev_2.1.5-4ubuntu2_ppc64el.deb ... 93s Unpacking libjpeg-turbo8-dev:ppc64el (2.1.5-4ubuntu2) ... 93s Selecting previously unselected package libjpeg8:ppc64el. 93s Preparing to unpack .../78-libjpeg8_8c-2ubuntu11_ppc64el.deb ... 93s Unpacking libjpeg8:ppc64el (8c-2ubuntu11) ... 93s Selecting previously unselected package libjpeg8-dev:ppc64el. 93s Preparing to unpack .../79-libjpeg8-dev_8c-2ubuntu11_ppc64el.deb ... 93s Unpacking libjpeg8-dev:ppc64el (8c-2ubuntu11) ... 93s Selecting previously unselected package libjpeg-dev:ppc64el. 93s Preparing to unpack .../80-libjpeg-dev_8c-2ubuntu11_ppc64el.deb ... 93s Unpacking libjpeg-dev:ppc64el (8c-2ubuntu11) ... 93s Selecting previously unselected package libaec-dev:ppc64el. 93s Preparing to unpack .../81-libaec-dev_1.1.4-2_ppc64el.deb ... 93s Unpacking libaec-dev:ppc64el (1.1.4-2) ... 93s Selecting previously unselected package libhdf5-dev. 93s Preparing to unpack .../82-libhdf5-dev_1.14.5+repack-4_ppc64el.deb ... 93s Unpacking libhdf5-dev (1.14.5+repack-4) ... 93s Selecting previously unselected package python3-all. 93s Preparing to unpack .../83-python3-all_3.13.7-1_ppc64el.deb ... 93s Unpacking python3-all (3.13.7-1) ... 93s Selecting previously unselected package python3-chemps2:ppc64el. 93s Preparing to unpack .../84-python3-chemps2_1.8.12-4_ppc64el.deb ... 93s Unpacking python3-chemps2:ppc64el (1.8.12-4) ... 93s Setting up libgnutls-openssl27t64:ppc64el (3.8.9-3ubuntu2) ... 93s Setting up libzstd-dev:ppc64el (1.5.7+dfsg-2) ... 93s Setting up hdf5-helpers (1.14.5+repack-4) ... 93s Setting up libevent-2.1-7t64:ppc64el (2.1.12-stable-10build1) ... 93s Setting up python3-all (3.13.7-1) ... 93s Setting up libgomp1:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up libaec0:ppc64el (1.1.4-2) ... 93s Setting up libpsl-dev:ppc64el (0.21.2-1.1build1) ... 93s Setting up libblas3:ppc64el (3.12.1-7) ... 93s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/blas/libblas.so.3 to provide /usr/lib/powerpc64le-linux-gnu/libblas.so.3 (libblas.so.3-powerpc64le-linux-gnu) in auto mode 93s Setting up libunbound8:ppc64el (1.22.0-2ubuntu4) ... 93s Setting up libpkgconf3:ppc64el (1.8.1-4build1) ... 93s Setting up libgmpxx4ldbl:ppc64el (2:6.3.0+dfsg-5ubuntu1) ... 93s Setting up libgnutls-dane0t64:ppc64el (3.8.9-3ubuntu2) ... 93s Setting up libgssrpc4t64:ppc64el (1.21.3-5ubuntu2) ... 93s Setting up libjsoncpp26:ppc64el (1.9.6-4) ... 93s Setting up libldap-dev:ppc64el (2.6.10+dfsg-1ubuntu2) ... 93s Setting up libquadmath0:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up comerr-dev:ppc64el (2.1-1.47.2-3ubuntu2) ... 93s Setting up libssl-dev:ppc64el (3.5.3-1ubuntu2) ... 93s Setting up libmpc3:ppc64el (1.3.1-2) ... 93s Setting up python3-numpy-dev:ppc64el (1:2.3.4+ds-3ubuntu1) ... 93s Setting up pkgconf-bin (1.8.1-4build1) ... 93s Setting up libjpeg-turbo8:ppc64el (2.1.5-4ubuntu2) ... 93s Setting up libidn2-dev:ppc64el (2.3.8-4) ... 93s Setting up libgfortran5:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up libubsan1:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up zlib1g-dev:ppc64el (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 93s Setting up libasan8:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up cmake-data (3.31.6-2ubuntu6) ... 93s Setting up librhash1:ppc64el (1.4.6-1) ... 93s Setting up libtsan2:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up libisl23:ppc64el (0.27-1) ... 93s Setting up libtasn1-6-dev:ppc64el (4.20.0-2build1) ... 93s Setting up libcc1-0:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up libbrotli-dev:ppc64el (1.1.0-2build6) ... 93s Setting up liblsan0:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up libp11-kit-dev:ppc64el (0.25.9-2) ... 93s Setting up libsz2:ppc64el (1.1.4-2) ... 93s Setting up libitm1:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up libkadm5clnt-mit12:ppc64el (1.21.3-5ubuntu2) ... 93s Setting up libjpeg8:ppc64el (8c-2ubuntu11) ... 93s Setting up libjpeg-turbo8-dev:ppc64el (2.1.5-4ubuntu2) ... 93s Setting up liblapack3:ppc64el (3.12.1-7) ... 93s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/powerpc64le-linux-gnu/liblapack.so.3 (liblapack.so.3-powerpc64le-linux-gnu) in auto mode 93s Setting up libgcc-15-dev:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up libgmp-dev:ppc64el (2:6.3.0+dfsg-5ubuntu1) ... 93s Setting up nettle-dev:ppc64el (3.10.2-1) ... 93s Setting up libkdb5-10t64:ppc64el (1.21.3-5ubuntu2) ... 93s Setting up libaec-dev:ppc64el (1.1.4-2) ... 93s Setting up pkgconf:ppc64el (1.8.1-4build1) ... 93s Setting up cpp-15-powerpc64le-linux-gnu (15.2.0-7ubuntu1) ... 93s Setting up libstdc++-15-dev:ppc64el (15.2.0-7ubuntu1) ... 93s Setting up libssh2-1-dev:ppc64el (1.11.1-1build1) ... 93s Setting up python3-numpy (1:2.3.4+ds-3ubuntu1) ... 96s Setting up libhdf5-310:ppc64el (1.14.5+repack-4) ... 96s Setting up cpp-15 (15.2.0-7ubuntu1) ... 96s Setting up libkadm5srv-mit12:ppc64el (1.21.3-5ubuntu2) ... 96s Setting up cmake (3.31.6-2ubuntu6) ... 96s Setting up libjpeg8-dev:ppc64el (8c-2ubuntu11) ... 96s Setting up libhdf5-fortran-310:ppc64el (1.14.5+repack-4) ... 96s Setting up cpp-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 96s Setting up krb5-multidev:ppc64el (1.21.3-5ubuntu2) ... 96s Setting up libhdf5-cpp-310:ppc64el (1.14.5+repack-4) ... 96s Setting up libgnutls28-dev:ppc64el (3.8.9-3ubuntu2) ... 96s Setting up libnghttp2-dev:ppc64el (1.64.0-1.1ubuntu1) ... 96s Setting up libhdf5-hl-310:ppc64el (1.14.5+repack-4) ... 96s Setting up gcc-15-powerpc64le-linux-gnu (15.2.0-7ubuntu1) ... 96s Setting up libjpeg-dev:ppc64el (8c-2ubuntu11) ... 96s Setting up libkrb5-dev:ppc64el (1.21.3-5ubuntu2) ... 96s Setting up gcc-15 (15.2.0-7ubuntu1) ... 96s Setting up gcc-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 96s Setting up librtmp-dev:ppc64el (2.4+20151223.gitfa8646d.1-3) ... 96s Setting up libchemps2-3t64:ppc64el (1.8.12-4) ... 96s Setting up chemps2 (1.8.12-4) ... 96s Setting up cpp (4:15.2.0-4ubuntu1) ... 96s Setting up python3-chemps2:ppc64el (1.8.12-4) ... 96s Setting up libhdf5-hl-cpp-310:ppc64el (1.14.5+repack-4) ... 96s Setting up g++-15-powerpc64le-linux-gnu (15.2.0-7ubuntu1) ... 96s Setting up libhdf5-hl-fortran-310:ppc64el (1.14.5+repack-4) ... 96s Setting up libchemps2-dev (1.8.12-4) ... 96s Setting up gcc (4:15.2.0-4ubuntu1) ... 96s Setting up libcurl4-openssl-dev:ppc64el (8.14.1-2ubuntu1) ... 96s Setting up libhdf5-dev (1.14.5+repack-4) ... 96s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/powerpc64le-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 96s Setting up g++-15 (15.2.0-7ubuntu1) ... 96s Setting up g++-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 96s Setting up g++ (4:15.2.0-4ubuntu1) ... 96s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 96s Processing triggers for libc-bin (2.42-2ubuntu2) ... 96s Processing triggers for man-db (2.13.1-1) ... 97s Processing triggers for install-info (7.2-5) ... 99s autopkgtest [03:18:45]: test libtest: [----------------------- 99s 99s SRCDIR="$(pwd)" 99s cd $AUTOPKGTEST_TMP 99s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 99s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 99s cp $SRCDIR/debian/tests/CMakeLists.txt . 99s 99s cmake . 99s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 99s Compatibility with CMake < 3.10 will be removed from a future version of 99s CMake. 99s 99s Update the VERSION argument value. Or, use the ... syntax 99s to tell CMake that the project requires at least but has been updated 99s to work with policies introduced by or earlier. 99s 99s 99s -- The C compiler identification is GNU 15.2.0 99s -- The CXX compiler identification is GNU 15.2.0 99s -- Detecting C compiler ABI info 99s -- Detecting C compiler ABI info - done 99s -- Check for working C compiler: /usr/bin/cc - skipped 99s -- Detecting C compile features 99s -- Detecting C compile features - done 99s -- Detecting CXX compiler ABI info 100s -- Detecting CXX compiler ABI info - done 100s -- Check for working CXX compiler: /usr/bin/c++ - skipped 100s -- Detecting CXX compile features 100s -- Detecting CXX compile features - done 100s -- Configuring done (0.5s) 100s -- Generating done (0.0s) 100s -- Build files have been written to: /tmp/autopkgtest.d8CgRR/autopkgtest_tmp 100s make 100s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 100s [100%] Linking CXX executable upstream 101s [100%] Built target upstream 101s make test 101s Running tests... 101s Test project /tmp/autopkgtest.d8CgRR/autopkgtest_tmp 101s Start 1: upstream 112s 1/1 Test #1: upstream ......................... Passed 11.77 sec 112s 112s 100% tests passed, 0 tests failed out of 1 112s 112s Total Test time (real) = 11.78 sec 112s 112s 113s autopkgtest [03:18:59]: test libtest: -----------------------] 113s libtest PASS 113s autopkgtest [03:18:59]: test libtest: - - - - - - - - - - results - - - - - - - - - - 114s autopkgtest [03:19:00]: test pytest: preparing testbed 114s Reading package lists... 114s Building dependency tree... 114s Reading state information... 114s Solving dependencies... 114s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 115s autopkgtest [03:19:01]: test pytest: [----------------------- 116s 116s SRCDIR="$(pwd)" 116s cd $AUTOPKGTEST_TMP 116s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 116s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 116s 116s python3 pytest.py 116s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 116s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 116s 116s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 116s Copyright (C) 2013-2021 Sebastian Wouters 116s 116s This program is free software; you can redistribute it and/or modify 116s it under the terms of the GNU General Public License as published by 116s the Free Software Foundation; either version 2 of the License, or 116s (at your option) any later version. 116s 116s This program is distributed in the hope that it will be useful, 116s but WITHOUT ANY WARRANTY; without even the implied warranty of 116s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 116s GNU General Public License for more details. 116s 116s You should have received a copy of the GNU General Public License along 116s with this program; if not, write to the Free Software Foundation, Inc., 116s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 116s 116s Stats: nIt(DAVIDSON) = 9 116s Energy at sites (7, 8) is -33.2798873011822 116s Stats: nIt(DAVIDSON) = 11 116s Energy at sites (6, 7) is -35.1907225406562 116s Stats: nIt(DAVIDSON) = 27 116s Energy at sites (5, 6) is -37.2479784831531 116s Stats: nIt(DAVIDSON) = 29 116s Energy at sites (4, 5) is -38.27738633956 116s Stats: nIt(DAVIDSON) = 28 116s Energy at sites (3, 4) is -39.8065454687945 116s Stats: nIt(DAVIDSON) = 9 116s Energy at sites (2, 3) is -39.8066693940604 116s Stats: nIt(DAVIDSON) = 2 116s Energy at sites (1, 2) is -39.8066693901162 116s ****************************************************************** 116s *** Information on left sweep 0 of instruction 0: 116s *** Elapsed wall time = 0.29555 seconds 116s *** |--> S.join = 0.000802 seconds 116s *** |--> S.solve = 0.269427 seconds 116s *** |--> S.split = 0.001615 seconds 116s *** |--> Tensor update = 0.023245 seconds 116s *** |--> create = 0.005192 seconds 116s *** |--> destroy = 0.000661 seconds 116s *** |--> disk write = 0.007627 seconds 116s *** |--> disk read = 0.005461 seconds 116s *** |--> calc = 0.004279 seconds 116s *** Disk write bandwidth = 43.0415088357972 MB/s 116s *** Disk read bandwidth = 60.3226509925494 MB/s 116s *** Minimum energy = -39.8066693940604 116s *** Maximum discarded weight = 0 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (0, 1) is -39.8066693901162 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (1, 2) is -39.8066693901162 116s Stats: nIt(DAVIDSON) = 3 116s Energy at sites (2, 3) is -39.8066693940753 116s Stats: nIt(DAVIDSON) = 6 116s Energy at sites (3, 4) is -39.80672969327 116s Stats: nIt(DAVIDSON) = 6 116s Energy at sites (4, 5) is -39.8067887994704 116s Stats: nIt(DAVIDSON) = 3 116s Energy at sites (5, 6) is -39.8067869935996 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (6, 7) is -39.8067869935996 116s ****************************************************************** 116s *** Information on right sweep 0 of instruction 0: 116s *** Elapsed wall time = 0.076368 seconds 116s *** |--> S.join = 0.000688 seconds 116s *** |--> S.solve = 0.049744 seconds 116s *** |--> S.split = 0.001194 seconds 116s *** |--> Tensor update = 0.024323 seconds 116s *** |--> create = 0.005488 seconds 116s *** |--> destroy = 0.000667 seconds 116s *** |--> disk write = 0.007363 seconds 116s *** |--> disk read = 0.005342 seconds 116s *** |--> calc = 0.00544 seconds 116s *** Disk write bandwidth = 38.1687324396476 MB/s 116s *** Disk read bandwidth = 61.4521879241155 MB/s 116s *** Minimum energy = -39.8067887994704 116s *** Maximum discarded weight = 3.68719535331815e-06 116s *** Energy difference with respect to previous leftright sweep = 39.8067869935996 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (7, 8) is -39.8067869935996 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (6, 7) is -39.8067869936002 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (5, 6) is -39.8067869935992 116s Stats: nIt(DAVIDSON) = 4 116s Energy at sites (4, 5) is -39.806788799453 116s Stats: nIt(DAVIDSON) = 6 116s Energy at sites (3, 4) is -39.8068101125869 116s Stats: nIt(DAVIDSON) = 4 116s Energy at sites (2, 3) is -39.8067854948915 116s Stats: nIt(DAVIDSON) = 2 116s Energy at sites (1, 2) is -39.8067854938435 116s ****************************************************************** 116s *** Information on left sweep 1 of instruction 0: 116s *** Elapsed wall time = 0.07106 seconds 116s *** |--> S.join = 0.000497 seconds 116s *** |--> S.solve = 0.044699 seconds 116s *** |--> S.split = 0.001833 seconds 116s *** |--> Tensor update = 0.023903 seconds 116s *** |--> create = 0.005541 seconds 116s *** |--> destroy = 0.000669 seconds 116s *** |--> disk write = 0.007403 seconds 116s *** |--> disk read = 0.005592 seconds 116s *** |--> calc = 0.004675 seconds 116s *** Disk write bandwidth = 37.5863363432688 MB/s 116s *** Disk read bandwidth = 50.2568628313886 MB/s 116s *** Minimum energy = -39.8068101125869 116s *** Maximum discarded weight = 3.71312128051632e-06 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (0, 1) is -39.8067854938009 116s Stats: nIt(DAVIDSON) = 2 116s Energy at sites (1, 2) is -39.8067854938436 116s Stats: nIt(DAVIDSON) = 3 116s Energy at sites (2, 3) is -39.8067854948938 116s Stats: nIt(DAVIDSON) = 6 116s Energy at sites (3, 4) is -39.8068100948153 116s Stats: nIt(DAVIDSON) = 5 116s Energy at sites (4, 5) is -39.8067888436652 116s Stats: nIt(DAVIDSON) = 3 116s Energy at sites (5, 6) is -39.8067870286777 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (6, 7) is -39.806787028664 116s ****************************************************************** 116s *** Information on right sweep 1 of instruction 0: 116s *** Elapsed wall time = 0.068495 seconds 116s *** |--> S.join = 0.001074 seconds 116s *** |--> S.solve = 0.04403 seconds 116s *** |--> S.split = 0.001744 seconds 116s *** |--> Tensor update = 0.021526 seconds 116s *** |--> create = 0.005552 seconds 116s *** |--> destroy = 0.000704 seconds 116s *** |--> disk write = 0.006951 seconds 116s *** |--> disk read = 0.005176 seconds 116s *** |--> calc = 0.00313 seconds 116s *** Disk write bandwidth = 40.1522817928625 MB/s 116s *** Disk read bandwidth = 53.7580463580407 MB/s 116s *** Minimum energy = -39.8068100948153 116s *** Maximum discarded weight = 3.7144227176731e-06 116s *** Energy difference with respect to previous leftright sweep = 3.50643674096318e-08 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (7, 8) is -39.8067870286595 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (6, 7) is -39.8067870286589 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (5, 6) is -39.8067870286594 116s Stats: nIt(DAVIDSON) = 4 116s Energy at sites (4, 5) is -39.8067888436449 116s Stats: nIt(DAVIDSON) = 6 116s Energy at sites (3, 4) is -39.8068100955677 116s Stats: nIt(DAVIDSON) = 4 116s Energy at sites (2, 3) is -39.806785494259 116s Stats: nIt(DAVIDSON) = 2 116s Energy at sites (1, 2) is -39.8067854932366 116s ****************************************************************** 116s *** Information on left sweep 2 of instruction 0: 116s *** Elapsed wall time = 0.066577 seconds 116s *** |--> S.join = 0.000474 seconds 116s *** |--> S.solve = 0.04276 seconds 116s *** |--> S.split = 0.001643 seconds 116s *** |--> Tensor update = 0.021597 seconds 116s *** |--> create = 0.005873 seconds 116s *** |--> destroy = 0.000689 seconds 116s *** |--> disk write = 0.006492 seconds 116s *** |--> disk read = 0.005134 seconds 116s *** |--> calc = 0.003394 seconds 116s *** Disk write bandwidth = 42.8606974659918 MB/s 116s *** Disk read bandwidth = 54.3627796537179 MB/s 116s *** Minimum energy = -39.8068100955677 116s *** Maximum discarded weight = 3.71457745695552e-06 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 2 116s Energy at sites (0, 1) is -39.8067854932034 116s Stats: nIt(DAVIDSON) = 2 116s Energy at sites (1, 2) is -39.8067854932367 116s Stats: nIt(DAVIDSON) = 3 116s Energy at sites (2, 3) is -39.8067854942612 116s Stats: nIt(DAVIDSON) = 6 116s Energy at sites (3, 4) is -39.8068100952969 116s Stats: nIt(DAVIDSON) = 5 116s Energy at sites (4, 5) is -39.8067888432196 116s Stats: nIt(DAVIDSON) = 3 116s Energy at sites (5, 6) is -39.8067870280699 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (6, 7) is -39.8067870280598 116s ****************************************************************** 116s *** Information on right sweep 2 of instruction 0: 116s *** Elapsed wall time = 0.067424 seconds 116s *** |--> S.join = 0.000442 seconds 116s *** |--> S.solve = 0.043499 seconds 116s *** |--> S.split = 0.001452 seconds 116s *** |--> Tensor update = 0.021923 seconds 116s *** |--> create = 0.005594 seconds 116s *** |--> destroy = 0.000719 seconds 116s *** |--> disk write = 0.006373 seconds 116s *** |--> disk read = 0.005061 seconds 116s *** |--> calc = 0.004166 seconds 116s *** Disk write bandwidth = 43.7938978098521 MB/s 116s *** Disk read bandwidth = 54.9795787293457 MB/s 116s *** Minimum energy = -39.8068100952969 116s *** Maximum discarded weight = 3.71530278883758e-06 116s *** Energy difference with respect to previous leftright sweep = 6.04210015353601e-10 116s ****************************************************************** 116s *** Information on completed instruction 0: 116s *** The reduced virtual dimension DSU(2) = 30 116s *** The total number of reduced MPS variables = 1169 116s *** Minimum energy encountered during all instructions = -39.8068101125869 116s *** Minimum energy encountered during the last sweep = -39.8068100952969 116s *** Maximum discarded weight during the last sweep = 3.71530278883758e-06 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (7, 8) is -39.8067870280575 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (6, 7) is -39.8067870280574 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (5, 6) is -39.8067870280574 116s Stats: nIt(DAVIDSON) = 4 116s Energy at sites (4, 5) is -39.8067888431992 116s Stats: nIt(DAVIDSON) = 6 116s Energy at sites (3, 4) is -39.8068129830017 116s Stats: nIt(DAVIDSON) = 4 116s Energy at sites (2, 3) is -39.806813114263 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (1, 2) is -39.8068131142629 116s ****************************************************************** 116s *** Information on left sweep 0 of instruction 1: 116s *** Elapsed wall time = 0.081139 seconds 116s *** |--> S.join = 0.000688 seconds 116s *** |--> S.solve = 0.055752 seconds 116s *** |--> S.split = 0.001146 seconds 116s *** |--> Tensor update = 0.023466 seconds 116s *** |--> create = 0.00529 seconds 116s *** |--> destroy = 0.000766 seconds 116s *** |--> disk write = 0.006789 seconds 116s *** |--> disk read = 0.004925 seconds 116s *** |--> calc = 0.005679 seconds 116s *** Disk write bandwidth = 127.12510946591 MB/s 116s *** Disk read bandwidth = 56.6697483740482 MB/s 116s *** Minimum energy = -39.806813114263 116s *** Maximum discarded weight = 0 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (0, 1) is -39.806813114263 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (1, 2) is -39.8068131142629 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (2, 3) is -39.8068131142629 116s Stats: nIt(DAVIDSON) = 3 116s Energy at sites (3, 4) is -39.8068131148455 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (4, 5) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (5, 6) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (6, 7) is -39.8068131148456 117s ****************************************************************** 117s *** Information on right sweep 0 of instruction 1: 117s *** Elapsed wall time = 0.05362 seconds 117s *** |--> S.join = 0.001641 seconds 117s *** |--> S.solve = 0.024586 seconds 117s *** |--> S.split = 0.001403 seconds 117s *** |--> Tensor update = 0.025891 seconds 117s *** |--> create = 0.005304 seconds 117s *** |--> destroy = 0.000727 seconds 117s *** |--> disk write = 0.006747 seconds 117s *** |--> disk read = 0.005132 seconds 117s *** |--> calc = 0.007969 seconds 117s *** Disk write bandwidth = 128.874235264863 MB/s 117s *** Disk read bandwidth = 168.170765425577 MB/s 117s *** Minimum energy = -39.8068131148456 117s *** Maximum discarded weight = 0 117s *** Energy difference with respect to previous leftright sweep = 2.60867858017377e-05 117s ****************************************************************** 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (7, 8) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (6, 7) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (5, 6) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (4, 5) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (3, 4) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (2, 3) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (1, 2) is -39.8068131148456 117s ****************************************************************** 117s *** Information on left sweep 1 of instruction 1: 117s *** Elapsed wall time = 0.042165 seconds 117s *** |--> S.join = 0.000468 seconds 117s *** |--> S.solve = 0.016827 seconds 117s *** |--> S.split = 0.001523 seconds 117s *** |--> Tensor update = 0.02325 seconds 117s *** |--> create = 0.005216 seconds 117s *** |--> destroy = 0.000708 seconds 117s *** |--> disk write = 0.006409 seconds 117s *** |--> disk read = 0.00515700000000005 seconds 117s *** |--> calc = 0.005746 seconds 117s *** Disk write bandwidth = 135.492285247674 MB/s 117s *** Disk read bandwidth = 168.60858354315 MB/s 117s *** Minimum energy = -39.8068131148456 117s *** Maximum discarded weight = 0 117s ****************************************************************** 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (0, 1) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (1, 2) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (2, 3) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (3, 4) is -39.8068131148456 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (4, 5) is -39.8068131148455 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (5, 6) is -39.8068131148455 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (6, 7) is -39.8068131148455 117s ****************************************************************** 117s *** Information on right sweep 1 of instruction 1: 117s *** Elapsed wall time = 0.042199 seconds 117s *** |--> S.join = 0.001629 seconds 117s *** |--> S.solve = 0.016455 seconds 117s *** |--> S.split = 0.001005 seconds 117s *** |--> Tensor update = 0.023032 seconds 117s *** |--> create = 0.005203 seconds 117s *** |--> destroy = 0.000781 seconds 117s *** |--> disk write = 0.005905 seconds 117s *** |--> disk read = 0.004862 seconds 117s *** |--> calc = 0.006273 seconds 117s *** Disk write bandwidth = 147.250544510081 MB/s 117s *** Disk read bandwidth = 178.603466917389 MB/s 117s *** Minimum energy = -39.8068131148456 117s *** Maximum discarded weight = 0 117s *** Energy difference with respect to previous leftright sweep = 8.5265128291212e-14 117s ****************************************************************** 117s *** Information on completed instruction 1: 117s *** The reduced virtual dimension DSU(2) = 1000 117s *** The total number of reduced MPS variables = 3039 117s *** Minimum energy encountered during all instructions = -39.8068131148456 117s *** Minimum energy encountered during the last sweep = -39.8068131148456 117s *** Maximum discarded weight during the last sweep = 0 117s ****************************************************************** 117s ******************************************** 117s *** 2-RDM and Correlations calculation *** 117s ******************************************** 117s N(N-1) = 90 117s Double trace of DMRG 2-RDM = 89.9999999999999 117s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148457 117s NOON of irrep A1 = [ 1.99996665511163 , 1.98461561016163 , 1.97509347182908 , 0.0231250711999076 , 0.0207621036401086 ]. 117s NOON of irrep B1 = [ 1.97509347150813 , 0.0231250725179637 ]. 117s NOON of irrep B2 = [ 1.97509347151534 , 0.0231250725162105 ]. 117s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356263920307707 , 0.084758316745988 , 0.120934368973357 , 0.113929844792431 , 0.107031859667242 , 0.108124279809189 , 0.1036899480276 , 0.108124279789583 , 0.103689948021327 ]. 117s Idistance(0) = 0.834026554056507 117s Idistance(1) = 2.05210424788313 117s Idistance(2) = 7.44398129831426 117s *************************************************** 117s *** Timing information 2-RDM and Correlations *** 117s *************************************************** 117s *** Elapsed wall time = 0.072973 seconds 117s *** |--> MPS gauge change = 0.001839 seconds 117s *** |--> Diagram calc = 0.015274 seconds 117s *** |--> Tensor update = 0.055395 seconds 117s *** |--> create = 0.012205 seconds 117s *** |--> destroy = 0.001555 seconds 117s *** |--> disk write = 0.01376 seconds 117s *** |--> disk read = 0.013415 seconds 117s *** |--> calc = 0.014422 seconds 117s *** Disk write bandwidth = 127.830061801644 MB/s 117s *** Disk read bandwidth = 131.117528914694 MB/s 117s *************************************************** 117s FCI::Startup : Number of variables in the FCI vector = 4076 117s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 117s FCI::matvec : Wall time = 0.002525 seconds 117s FCI::matvec : Wall time = 0.002634 seconds 117s FCI::matvec : Wall time = 0.004668 seconds 117s FCI::matvec : Wall time = 0.002424 seconds 117s FCI::matvec : Wall time = 0.002507 seconds 117s FCI::matvec : Wall time = 0.00242 seconds 117s FCI::matvec : Wall time = 0.002439 seconds 117s FCI::matvec : Wall time = 0.002466 seconds 117s FCI::matvec : Wall time = 0.002442 seconds 117s FCI::matvec : Wall time = 0.002544 seconds 117s FCI::matvec : Wall time = 0.002402 seconds 117s FCI::matvec : Wall time = 0.002981 seconds 117s FCI::matvec : Wall time = 0.002442 seconds 117s FCI::matvec : Wall time = 0.002667 seconds 117s FCI::matvec : Wall time = 0.002436 seconds 117s FCI::matvec : Wall time = 0.002446 seconds 117s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 117s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = 1.10388649319305e-19 and intended S(S+1) = 0 117s FCI::Fill2RDM : Wall time = 0.015936 seconds 117s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148451 117s Info on DMRG::operators rm call to system: 0 117s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.1219613570845638e-07 117s ================> Did test 3 succeed : yes 117s 117s autopkgtest [03:19:03]: test pytest: -----------------------] 118s pytest PASS 118s autopkgtest [03:19:04]: test pytest: - - - - - - - - - - results - - - - - - - - - - 118s autopkgtest [03:19:04]: test bintest: preparing testbed 118s Reading package lists... 118s Building dependency tree... 118s Reading state information... 118s Solving dependencies... 119s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 120s autopkgtest [03:19:06]: test bintest: [----------------------- 120s 120s SRCDIR="$(pwd)" 120s cd $AUTOPKGTEST_TMP 120s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 120s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 120s 120s chemps2 --file=bintest.input 120s 120s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 120s 120s FCIDUMP = N2.CCPVDZ.FCIDUMP 120s GROUP = d2h 120s MULTIPLICITY = 1 120s NELECTRONS = 14 120s IRREP = Ag 120s EXCITATION = 0 120s SWEEP_STATES = [ 500 ; 1000 ] 120s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 120s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 120s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 120s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 120s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 120s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 120s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 120s SCF_STATE_AVG = FALSE 120s SCF_DIIS_THR = 0.01 120s SCF_GRAD_THR = 1e-07 120s SCF_MAX_ITER = 50 120s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 120s SCF_MOLDEN = 120s CASPT2_CALC = TRUE 120s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 120s CASPT2_IPEA = 0 120s CASPT2_IMAG = 0 120s CASPT2_CHECKPT = TRUE 120s CASPT2_CUMUL = FALSE 120s PRINT_CORR = FALSE 120s TMP_FOLDER = /tmp 120s 120s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 120s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 120s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 120s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 120s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 120s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 120s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 120s EdmistonRuedenberg::Optimize : Cost function at start = 6.51719798386176 120s Cost function at stop = 6.99966515471459 120s Gradient norm = 1.73425960644883e-13 after 9 iterations. 120s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.416425767017992 120s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958654001 120s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 120s 120s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 120s Copyright (C) 2013-2021 Sebastian Wouters 120s 120s This program is free software; you can redistribute it and/or modify 120s it under the terms of the GNU General Public License as published by 120s the Free Software Foundation; either version 2 of the License, or 120s (at your option) any later version. 120s 120s This program is distributed in the hope that it will be useful, 120s but WITHOUT ANY WARRANTY; without even the implied warranty of 120s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 120s GNU General Public License for more details. 120s 120s You should have received a copy of the GNU General Public License along 120s with this program; if not, write to the Free Software Foundation, Inc., 120s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 120s 120s Stats: nIt(DAVIDSON) = 8 120s Energy at sites (10, 11) is -102.669134032385 120s Stats: nIt(DAVIDSON) = 10 120s Energy at sites (9, 10) is -103.06868336694 120s Stats: nIt(DAVIDSON) = 27 120s Energy at sites (8, 9) is -103.943172479171 120s Stats: nIt(DAVIDSON) = 19 120s Energy at sites (7, 8) is -105.46584128916 121s Stats: nIt(DAVIDSON) = 27 121s Energy at sites (6, 7) is -108.008686425025 127s Stats: nIt(DAVIDSON) = 32 127s Energy at sites (5, 6) is -109.099685845305 127s Stats: nIt(DAVIDSON) = 7 127s Energy at sites (4, 5) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (3, 4) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (2, 3) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (1, 2) is -109.099687575555 127s ****************************************************************** 127s *** Information on left sweep 0 of instruction 0: 127s *** Elapsed wall time = 6.57557 seconds 127s *** |--> S.join = 0.003264 seconds 127s *** |--> S.solve = 6.396929 seconds 127s *** |--> S.split = 0.009445 seconds 127s *** |--> Tensor update = 0.165051 seconds 127s *** |--> create = 0.031662 seconds 127s *** |--> destroy = 0.00185 seconds 127s *** |--> disk write = 0.025975 seconds 127s *** |--> disk read = 0.012815 seconds 127s *** |--> calc = 0.092708 seconds 127s *** Disk write bandwidth = 729.741967561959 MB/s 127s *** Disk read bandwidth = 1479.36192518838 MB/s 127s *** Minimum energy = -109.099687575555 127s *** Maximum discarded weight = 0 127s ****************************************************************** 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (0, 1) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (1, 2) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (2, 3) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (3, 4) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (4, 5) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (5, 6) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (6, 7) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (7, 8) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (8, 9) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (9, 10) is -109.099687575555 127s ****************************************************************** 127s *** Information on right sweep 0 of instruction 0: 127s *** Elapsed wall time = 0.613945 seconds 127s *** |--> S.join = 0.002036 seconds 127s *** |--> S.solve = 0.328996 seconds 127s *** |--> S.split = 0.009312 seconds 127s *** |--> Tensor update = 0.273333 seconds 127s *** |--> create = 0.030041 seconds 127s *** |--> destroy = 0.002088 seconds 127s *** |--> disk write = 0.02611 seconds 127s *** |--> disk read = 0.015229 seconds 127s *** |--> calc = 0.199823 seconds 127s *** Disk write bandwidth = 726.082844553392 MB/s 127s *** Disk read bandwidth = 1244.66791039608 MB/s 127s *** Minimum energy = -109.099687575555 127s *** Maximum discarded weight = 0 127s *** Energy difference with respect to previous leftright sweep = 109.099687575555 127s ****************************************************************** 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (10, 11) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (9, 10) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (8, 9) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (7, 8) is -109.099687575555 127s Stats: nIt(DAVIDSON) = 1 127s Energy at sites (6, 7) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (5, 6) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (4, 5) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (3, 4) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (2, 3) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (1, 2) is -109.099687575555 128s ****************************************************************** 128s *** Information on left sweep 1 of instruction 0: 128s *** Elapsed wall time = 0.511208 seconds 128s *** |--> S.join = 0.001936 seconds 128s *** |--> S.solve = 0.329095 seconds 128s *** |--> S.split = 0.009149 seconds 128s *** |--> Tensor update = 0.170755 seconds 128s *** |--> create = 0.031765 seconds 128s *** |--> destroy = 0.001978 seconds 128s *** |--> disk write = 0.026152 seconds 128s *** |--> disk read = 0.015096 seconds 128s *** |--> calc = 0.095715 seconds 128s *** Disk write bandwidth = 724.802982847273 MB/s 128s *** Disk read bandwidth = 1255.83088707532 MB/s 128s *** Minimum energy = -109.099687575555 128s *** Maximum discarded weight = 0 128s ****************************************************************** 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (0, 1) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (1, 2) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (2, 3) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (3, 4) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (4, 5) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (5, 6) is -109.099687575555 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (6, 7) is -109.099687575555 129s Stats: nIt(DAVIDSON) = 1 129s Energy at sites (7, 8) is -109.099687575555 129s Stats: nIt(DAVIDSON) = 1 129s Energy at sites (8, 9) is -109.099687575555 129s Stats: nIt(DAVIDSON) = 1 129s Energy at sites (9, 10) is -109.099687575555 129s ****************************************************************** 129s *** Information on right sweep 1 of instruction 0: 129s *** Elapsed wall time = 0.644338 seconds 129s *** |--> S.join = 0.002462 seconds 129s *** |--> S.solve = 0.347114 seconds 129s *** |--> S.split = 0.01028 seconds 129s *** |--> Tensor update = 0.283844 seconds 129s *** |--> create = 0.031277 seconds 129s *** |--> destroy = 0.002218 seconds 129s *** |--> disk write = 0.024665 seconds 129s *** |--> disk read = 0.01413 seconds 129s *** |--> calc = 0.211511 seconds 129s *** Disk write bandwidth = 768.620436703388 MB/s 129s *** Disk read bandwidth = 1341.475414538 MB/s 129s *** Minimum energy = -109.099687575555 129s *** Maximum discarded weight = 0 129s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 129s ****************************************************************** 129s *** Information on completed instruction 0: 129s *** The reduced virtual dimension DSU(2) = 500 129s *** The total number of reduced MPS variables = 42088 129s *** Minimum energy encountered during all instructions = -109.099687575555 129s *** Minimum energy encountered during the last sweep = -109.099687575555 129s *** Maximum discarded weight during the last sweep = 0 129s ****************************************************************** 129s Stats: nIt(DAVIDSON) = 6 129s Energy at sites (10, 11) is -109.099687575555 129s Stats: nIt(DAVIDSON) = 8 129s Energy at sites (9, 10) is -109.099687575557 129s Stats: nIt(DAVIDSON) = 9 129s Energy at sites (8, 9) is -109.099687575559 129s Stats: nIt(DAVIDSON) = 12 129s Energy at sites (7, 8) is -109.09968757556 129s Stats: nIt(DAVIDSON) = 15 129s Energy at sites (6, 7) is -109.099687575567 131s Stats: nIt(DAVIDSON) = 15 131s Energy at sites (5, 6) is -109.099687575573 132s Stats: nIt(DAVIDSON) = 9 132s Energy at sites (4, 5) is -109.099687575573 132s Stats: nIt(DAVIDSON) = 1 132s Energy at sites (3, 4) is -109.099687575573 132s Stats: nIt(DAVIDSON) = 1 132s Energy at sites (2, 3) is -109.099687575573 132s Stats: nIt(DAVIDSON) = 1 132s Energy at sites (1, 2) is -109.099687575573 132s ****************************************************************** 132s *** Information on left sweep 0 of instruction 1: 132s *** Elapsed wall time = 3.847958 seconds 132s *** |--> S.join = 0.005359 seconds 132s *** |--> S.solve = 3.669611 seconds 132s *** |--> S.split = 0.008993 seconds 132s *** |--> Tensor update = 0.163563 seconds 132s *** |--> create = 0.029619 seconds 132s *** |--> destroy = 0.002211 seconds 132s *** |--> disk write = 0.025215 seconds 132s *** |--> disk read = 0.012392 seconds 132s *** |--> calc = 0.094089 seconds 132s *** Disk write bandwidth = 751.736966385956 MB/s 132s *** Disk read bandwidth = 1529.85983467471 MB/s 132s *** Minimum energy = -109.099687575573 132s *** Maximum discarded weight = 0 132s ****************************************************************** 132s Stats: nIt(DAVIDSON) = 1 132s Energy at sites (0, 1) is -109.099687575573 132s Stats: nIt(DAVIDSON) = 1 132s Energy at sites (1, 2) is -109.099687575573 132s Stats: nIt(DAVIDSON) = 1 132s Energy at sites (2, 3) is -109.099687575573 132s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (3, 4) is -109.099687575573 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (4, 5) is -109.099687575573 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (5, 6) is -109.099687575573 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (6, 7) is -109.099687575573 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (7, 8) is -109.099687575573 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (8, 9) is -109.099687575573 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (9, 10) is -109.099687575573 133s ****************************************************************** 133s *** Information on right sweep 0 of instruction 1: 133s *** Elapsed wall time = 0.630815 seconds 133s *** |--> S.join = 0.00256 seconds 133s *** |--> S.solve = 0.347647 seconds 133s *** |--> S.split = 0.009356 seconds 133s *** |--> Tensor update = 0.270483 seconds 133s *** |--> create = 0.029761 seconds 133s *** |--> destroy = 0.002136 seconds 133s *** |--> disk write = 0.02556 seconds 133s *** |--> disk read = 0.01384 seconds 133s *** |--> calc = 0.199145 seconds 133s *** Disk write bandwidth = 741.706692929932 MB/s 133s *** Disk read bandwidth = 1369.58436469811 MB/s 133s *** Minimum energy = -109.099687575573 133s *** Maximum discarded weight = 0 133s *** Energy difference with respect to previous leftright sweep = 1.8147261471313e-11 133s ****************************************************************** 133s *** Information on completed instruction 1: 133s *** The reduced virtual dimension DSU(2) = 1000 133s *** The total number of reduced MPS variables = 42088 133s *** Minimum energy encountered during all instructions = -109.099687575573 133s *** Minimum energy encountered during the last sweep = -109.099687575573 133s *** Maximum discarded weight during the last sweep = 0 133s ****************************************************************** 133s ******************************************** 133s *** 2-RDM and Correlations calculation *** 133s ******************************************** 133s N(N-1) = 90 133s Double trace of DMRG 2-RDM = 90.0000000000001 133s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 133s NOON of irrep Ag = [ 1.99138016939312 , 1.97745435178455 , 0.00881882832710035 , 0.00388042269326494 ]. 133s NOON of irrep B2g = [ 0.0590230249098327 ]. 133s NOON of irrep B3g = [ 0.0590230249098338 ]. 133s NOON of irrep B1u = [ 1.97882815432526 , 0.0197796460309481 , 0.00616290734186395 , 0.000472709373578277 ]. 133s NOON of irrep B2u = [ 1.94758838045533 ]. 133s NOON of irrep B3u = [ 1.94758838045533 ]. 134s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.11065680508691 , 0.843681999449722 , 1.34276475236717 , 1.2103992804687 , 0.219549550734626 , 0.219549550734628 , 0.651846653708799 , 1.11454423407852 , 1.38528984303566 , 0.840595716059859 , 0.205893588667316 , 0.205893588667313 ]. 134s Idistance(0) = 8.15621982464287 134s Idistance(1) = 11.0193854280869 134s Idistance(2) = 19.3884485865645 134s *************************************************** 134s *** Timing information 2-RDM and Correlations *** 134s *************************************************** 134s *** Elapsed wall time = 0.733893 seconds 134s *** |--> MPS gauge change = 0.005567 seconds 134s *** |--> Diagram calc = 0.198864 seconds 134s *** |--> Tensor update = 0.527815 seconds 134s *** |--> create = 0.065739 seconds 134s *** |--> destroy = 0.005175 seconds 134s *** |--> disk write = 0.055358 seconds 134s *** |--> disk read = 0.032365 seconds 134s *** |--> calc = 0.369001 seconds 134s *** Disk write bandwidth = 685.302322019994 MB/s 134s *** Disk read bandwidth = 1172.16023304134 MB/s 134s *************************************************** 134s Info on DMRG::operators rm call to system: 0 134s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383915 134s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 26 Davidson iterations. 134s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996934358 134s EdmistonRuedenberg::Optimize : Cost function at start = 6.70647416578776 134s Cost function at stop = 7.43226221253341 134s Gradient norm = 5.95751021350265e-09 after 9 iterations. 134s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.504396751460709 134s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659546191 134s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 134s 134s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 134s Copyright (C) 2013-2021 Sebastian Wouters 134s 134s This program is free software; you can redistribute it and/or modify 134s it under the terms of the GNU General Public License as published by 134s the Free Software Foundation; either version 2 of the License, or 134s (at your option) any later version. 134s 134s This program is distributed in the hope that it will be useful, 134s but WITHOUT ANY WARRANTY; without even the implied warranty of 134s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 134s GNU General Public License for more details. 134s 134s You should have received a copy of the GNU General Public License along 134s with this program; if not, write to the Free Software Foundation, Inc., 134s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 134s 134s Stats: nIt(DAVIDSON) = 8 134s Energy at sites (10, 11) is -102.519715269675 134s Stats: nIt(DAVIDSON) = 13 134s Energy at sites (9, 10) is -103.000204880986 134s Stats: nIt(DAVIDSON) = 22 134s Energy at sites (8, 9) is -103.960249427232 134s Stats: nIt(DAVIDSON) = 25 134s Energy at sites (7, 8) is -105.141616403126 135s Stats: nIt(DAVIDSON) = 25 135s Energy at sites (6, 7) is -108.008934589071 140s Stats: nIt(DAVIDSON) = 31 140s Energy at sites (5, 6) is -109.143308134912 140s Stats: nIt(DAVIDSON) = 8 140s Energy at sites (4, 5) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (3, 4) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (2, 3) is -109.143312452713 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (1, 2) is -109.143312452712 141s ****************************************************************** 141s *** Information on left sweep 0 of instruction 0: 141s *** Elapsed wall time = 6.495008 seconds 141s *** |--> S.join = 0.003092 seconds 141s *** |--> S.solve = 6.318065 seconds 141s *** |--> S.split = 0.010206 seconds 141s *** |--> Tensor update = 0.163071 seconds 141s *** |--> create = 0.030252 seconds 141s *** |--> destroy = 0.002065 seconds 141s *** |--> disk write = 0.024788 seconds 141s *** |--> disk read = 0.013793 seconds 141s *** |--> calc = 0.092131 seconds 141s *** Disk write bandwidth = 764.686445353471 MB/s 141s *** Disk read bandwidth = 1374.46698117082 MB/s 141s *** Minimum energy = -109.143312452713 141s *** Maximum discarded weight = 0 141s ****************************************************************** 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (0, 1) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (1, 2) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (2, 3) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (3, 4) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (4, 5) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (5, 6) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (6, 7) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (7, 8) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (8, 9) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (9, 10) is -109.143312452712 141s ****************************************************************** 141s *** Information on right sweep 0 of instruction 0: 141s *** Elapsed wall time = 0.603453 seconds 141s *** |--> S.join = 0.009007 seconds 141s *** |--> S.solve = 0.321117 seconds 141s *** |--> S.split = 0.008822 seconds 141s *** |--> Tensor update = 0.263994 seconds 141s *** |--> create = 0.02939 seconds 141s *** |--> destroy = 0.002003 seconds 141s *** |--> disk write = 0.022461 seconds 141s *** |--> disk read = 0.012715 seconds 141s *** |--> calc = 0.197396 seconds 141s *** Disk write bandwidth = 844.041808970619 MB/s 141s *** Disk read bandwidth = 1490.76269032024 MB/s 141s *** Minimum energy = -109.143312452712 141s *** Maximum discarded weight = 0 141s *** Energy difference with respect to previous leftright sweep = 109.143312452712 141s ****************************************************************** 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (10, 11) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (9, 10) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (8, 9) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (7, 8) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (6, 7) is -109.143312452712 141s Stats: nIt(DAVIDSON) = 1 141s Energy at sites (5, 6) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (4, 5) is -109.143312452713 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (3, 4) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (2, 3) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (1, 2) is -109.143312452712 142s ****************************************************************** 142s *** Information on left sweep 1 of instruction 0: 142s *** Elapsed wall time = 0.548249 seconds 142s *** |--> S.join = 0.002788 seconds 142s *** |--> S.solve = 0.34282 seconds 142s *** |--> S.split = 0.009553 seconds 142s *** |--> Tensor update = 0.192508 seconds 142s *** |--> create = 0.029439 seconds 142s *** |--> destroy = 0.001994 seconds 142s *** |--> disk write = 0.025196 seconds 142s *** |--> disk read = 0.014083 seconds 142s *** |--> calc = 0.121762 seconds 142s *** Disk write bandwidth = 752.303842174229 MB/s 142s *** Disk read bandwidth = 1346.16367757502 MB/s 142s *** Minimum energy = -109.143312452713 142s *** Maximum discarded weight = 0 142s ****************************************************************** 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (0, 1) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (1, 2) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (2, 3) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (3, 4) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (4, 5) is -109.143312452713 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (5, 6) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (6, 7) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (7, 8) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (8, 9) is -109.143312452712 142s Stats: nIt(DAVIDSON) = 1 142s Energy at sites (9, 10) is -109.143312452712 142s ****************************************************************** 142s *** Information on right sweep 1 of instruction 0: 142s *** Elapsed wall time = 0.670013 seconds 142s *** |--> S.join = 0.017122 seconds 142s *** |--> S.solve = 0.345191 seconds 142s *** |--> S.split = 0.012104 seconds 142s *** |--> Tensor update = 0.294942 seconds 142s *** |--> create = 0.034542 seconds 142s *** |--> destroy = 0.006745 seconds 142s *** |--> disk write = 0.025156 seconds 142s *** |--> disk read = 0.018629 seconds 142s *** |--> calc = 0.209826 seconds 142s *** Disk write bandwidth = 753.618344382615 MB/s 142s *** Disk read bandwidth = 1017.50215295624 MB/s 142s *** Minimum energy = -109.143312452713 142s *** Maximum discarded weight = 0 142s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 142s ****************************************************************** 142s *** Information on completed instruction 0: 142s *** The reduced virtual dimension DSU(2) = 500 142s *** The total number of reduced MPS variables = 42088 142s *** Minimum energy encountered during all instructions = -109.143312452713 142s *** Minimum energy encountered during the last sweep = -109.143312452713 142s *** Maximum discarded weight during the last sweep = 0 142s ****************************************************************** 142s Stats: nIt(DAVIDSON) = 6 142s Energy at sites (10, 11) is -109.143312452713 142s Stats: nIt(DAVIDSON) = 8 142s Energy at sites (9, 10) is -109.143312452716 142s Stats: nIt(DAVIDSON) = 9 142s Energy at sites (8, 9) is -109.143312452717 142s Stats: nIt(DAVIDSON) = 11 142s Energy at sites (7, 8) is -109.14331245272 143s Stats: nIt(DAVIDSON) = 15 143s Energy at sites (6, 7) is -109.143312452724 145s Stats: nIt(DAVIDSON) = 14 145s Energy at sites (5, 6) is -109.143312452728 146s Stats: nIt(DAVIDSON) = 8 146s Energy at sites (4, 5) is -109.143312452727 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (3, 4) is -109.143312452728 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (2, 3) is -109.143312452728 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (1, 2) is -109.143312452727 146s ****************************************************************** 146s *** Information on left sweep 0 of instruction 1: 146s *** Elapsed wall time = 3.623143 seconds 146s *** |--> S.join = 0.01596 seconds 146s *** |--> S.solve = 3.429037 seconds 146s *** |--> S.split = 0.0097 seconds 146s *** |--> Tensor update = 0.167736 seconds 146s *** |--> create = 0.030178 seconds 146s *** |--> destroy = 0.00202 seconds 146s *** |--> disk write = 0.024512 seconds 146s *** |--> disk read = 0.014335 seconds 146s *** |--> calc = 0.096648 seconds 146s *** Disk write bandwidth = 773.296655002524 MB/s 146s *** Disk read bandwidth = 1322.49899346279 MB/s 146s *** Minimum energy = -109.143312452728 146s *** Maximum discarded weight = 0 146s ****************************************************************** 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (0, 1) is -109.143312452728 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (1, 2) is -109.143312452727 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (2, 3) is -109.143312452728 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (3, 4) is -109.143312452728 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (4, 5) is -109.143312452727 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (5, 6) is -109.143312452728 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (6, 7) is -109.143312452728 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (7, 8) is -109.143312452727 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (8, 9) is -109.143312452727 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (9, 10) is -109.143312452727 147s ****************************************************************** 147s *** Information on right sweep 0 of instruction 1: 147s *** Elapsed wall time = 0.612026 seconds 147s *** |--> S.join = 0.001962 seconds 147s *** |--> S.solve = 0.32812 seconds 147s *** |--> S.split = 0.010768 seconds 147s *** |--> Tensor update = 0.270524 seconds 147s *** |--> create = 0.030217 seconds 147s *** |--> destroy = 0.002049 seconds 147s *** |--> disk write = 0.023007 seconds 147s *** |--> disk read = 0.014792 seconds 147s *** |--> calc = 0.200425 seconds 147s *** Disk write bandwidth = 824.011086681839 MB/s 147s *** Disk read bandwidth = 1281.43912976081 MB/s 147s *** Minimum energy = -109.143312452728 147s *** Maximum discarded weight = 0 147s *** Energy difference with respect to previous leftright sweep = 1.50919277075445e-11 147s ****************************************************************** 147s *** Information on completed instruction 1: 147s *** The reduced virtual dimension DSU(2) = 1000 147s *** The total number of reduced MPS variables = 42088 147s *** Minimum energy encountered during all instructions = -109.143312452728 147s *** Minimum energy encountered during the last sweep = -109.143312452728 147s *** Maximum discarded weight during the last sweep = 0 147s ****************************************************************** 147s ******************************************** 147s *** 2-RDM and Correlations calculation *** 147s ******************************************** 147s N(N-1) = 90 147s Double trace of DMRG 2-RDM = 90.0000000000001 147s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452727 147s NOON of irrep Ag = [ 1.98934081800547 , 1.97543589340278 , 0.00997224133128022 , 0.0042945916875537 ]. 147s NOON of irrep B2g = [ 0.0716418903070613 ]. 147s NOON of irrep B3g = [ 0.071641890307163 ]. 147s NOON of irrep B1u = [ 1.97776037620492 , 0.0224295801807399 , 0.00741953549944943 , 0.000592114463085406 ]. 147s NOON of irrep B2u = [ 1.93473553430521 ]. 147s NOON of irrep B3u = [ 1.9347355343053 ]. 147s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404901038 , 1.35495487125876 , 1.17745864333544 , 0.911363899329302 , 0.255601236518986 , 0.255601236519156 , 0.693543029917916 , 1.13226800428643 , 1.38170397640037 , 0.689762987044692 , 0.243176982769836 , 0.243176982769688 ]. 147s Idistance(0) = 8.76697176512311 147s Idistance(1) = 11.6059903337064 147s Idistance(2) = 19.8581210880513 147s *************************************************** 147s *** Timing information 2-RDM and Correlations *** 147s *************************************************** 147s *** Elapsed wall time = 0.734676 seconds 147s *** |--> MPS gauge change = 0.004963 seconds 147s *** |--> Diagram calc = 0.19945 seconds 147s *** |--> Tensor update = 0.529155 seconds 147s *** |--> create = 0.068548 seconds 147s *** |--> destroy = 0.005062 seconds 147s *** |--> disk write = 0.048693 seconds 147s *** |--> disk read = 0.029512 seconds 147s *** |--> calc = 0.377148 seconds 147s *** Disk write bandwidth = 779.105126863878 MB/s 147s *** Disk read bandwidth = 1285.47594003737 MB/s 147s *************************************************** 147s Info on DMRG::operators rm call to system: 0 147s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626276775 147s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 147s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947306552 147s EdmistonRuedenberg::Optimize : Cost function at start = 7.48219170730014 147s Cost function at stop = 7.72294718492329 147s Gradient norm = 6.86832491416345e-09 after 7 iterations. 147s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.537322031013778 147s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558311202 147s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 147s 147s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 147s Copyright (C) 2013-2021 Sebastian Wouters 147s 147s This program is free software; you can redistribute it and/or modify 147s it under the terms of the GNU General Public License as published by 147s the Free Software Foundation; either version 2 of the License, or 147s (at your option) any later version. 147s 147s This program is distributed in the hope that it will be useful, 147s but WITHOUT ANY WARRANTY; without even the implied warranty of 147s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 147s GNU General Public License for more details. 147s 147s You should have received a copy of the GNU General Public License along 147s with this program; if not, write to the Free Software Foundation, Inc., 147s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 147s 148s Stats: nIt(DAVIDSON) = 6 148s Energy at sites (10, 11) is -102.144072128585 148s Stats: nIt(DAVIDSON) = 15 148s Energy at sites (9, 10) is -102.422494740729 148s Stats: nIt(DAVIDSON) = 32 148s Energy at sites (8, 9) is -104.096737549597 148s Stats: nIt(DAVIDSON) = 15 148s Energy at sites (7, 8) is -105.496025375357 149s Stats: nIt(DAVIDSON) = 23 149s Energy at sites (6, 7) is -107.748816798095 153s Stats: nIt(DAVIDSON) = 32 153s Energy at sites (5, 6) is -109.149358331993 154s Stats: nIt(DAVIDSON) = 11 154s Energy at sites (4, 5) is -109.149378607068 154s Stats: nIt(DAVIDSON) = 1 154s Energy at sites (3, 4) is -109.149378607068 154s Stats: nIt(DAVIDSON) = 1 154s Energy at sites (2, 3) is -109.149378607068 154s Stats: nIt(DAVIDSON) = 1 154s Energy at sites (1, 2) is -109.149378607068 154s ****************************************************************** 154s *** Information on left sweep 0 of instruction 0: 154s *** Elapsed wall time = 6.846509 seconds 154s *** |--> S.join = 0.003467 seconds 154s *** |--> S.solve = 6.659229 seconds 154s *** |--> S.split = 0.014283 seconds 154s *** |--> Tensor update = 0.168516 seconds 154s *** |--> create = 0.030163 seconds 154s *** |--> destroy = 0.002116 seconds 154s *** |--> disk write = 0.025785 seconds 154s *** |--> disk read = 0.013374 seconds 154s *** |--> calc = 0.097026 seconds 154s *** Disk write bandwidth = 735.119162591501 MB/s 154s *** Disk read bandwidth = 1417.52826912585 MB/s 154s *** Minimum energy = -109.149378607068 154s *** Maximum discarded weight = 0 154s ****************************************************************** 154s Stats: nIt(DAVIDSON) = 1 154s Energy at sites (0, 1) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (1, 2) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (2, 3) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (3, 4) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (4, 5) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (5, 6) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (6, 7) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (7, 8) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (8, 9) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (9, 10) is -109.149378607068 155s ****************************************************************** 155s *** Information on right sweep 0 of instruction 0: 155s *** Elapsed wall time = 0.63491 seconds 155s *** |--> S.join = 0.003089 seconds 155s *** |--> S.solve = 0.336851 seconds 155s *** |--> S.split = 0.009488 seconds 155s *** |--> Tensor update = 0.28469 seconds 155s *** |--> create = 0.030304 seconds 155s *** |--> destroy = 0.001896 seconds 155s *** |--> disk write = 0.02434 seconds 155s *** |--> disk read = 0.015614 seconds 155s *** |--> calc = 0.212493 seconds 155s *** Disk write bandwidth = 778.883445821243 MB/s 155s *** Disk read bandwidth = 1213.97768716677 MB/s 155s *** Minimum energy = -109.149378607068 155s *** Maximum discarded weight = 0 155s *** Energy difference with respect to previous leftright sweep = 109.149378607068 155s ****************************************************************** 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (10, 11) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (9, 10) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (8, 9) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (7, 8) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (6, 7) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (5, 6) is -109.149378607068 155s Stats: nIt(DAVIDSON) = 1 155s Energy at sites (4, 5) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (3, 4) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (2, 3) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (1, 2) is -109.149378607068 156s ****************************************************************** 156s *** Information on left sweep 1 of instruction 0: 156s *** Elapsed wall time = 0.518852 seconds 156s *** |--> S.join = 0.004579 seconds 156s *** |--> S.solve = 0.331405 seconds 156s *** |--> S.split = 0.013082 seconds 156s *** |--> Tensor update = 0.169268 seconds 156s *** |--> create = 0.030654 seconds 156s *** |--> destroy = 0.002014 seconds 156s *** |--> disk write = 0.026136 seconds 156s *** |--> disk read = 0.013685 seconds 156s *** |--> calc = 0.096739 seconds 156s *** Disk write bandwidth = 725.246694498847 MB/s 156s *** Disk read bandwidth = 1385.31407170545 MB/s 156s *** Minimum energy = -109.149378607068 156s *** Maximum discarded weight = 0 156s ****************************************************************** 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (0, 1) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (1, 2) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (2, 3) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (3, 4) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (4, 5) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (5, 6) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (6, 7) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (7, 8) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (8, 9) is -109.149378607068 156s Stats: nIt(DAVIDSON) = 1 156s Energy at sites (9, 10) is -109.149378607068 156s ****************************************************************** 156s *** Information on right sweep 1 of instruction 0: 156s *** Elapsed wall time = 0.639699 seconds 156s *** |--> S.join = 0.004335 seconds 156s *** |--> S.solve = 0.331629 seconds 156s *** |--> S.split = 0.009582 seconds 156s *** |--> Tensor update = 0.29365 seconds 156s *** |--> create = 0.033116 seconds 156s *** |--> destroy = 0.002251 seconds 156s *** |--> disk write = 0.026076 seconds 156s *** |--> disk read = 0.014274 seconds 156s *** |--> calc = 0.217899 seconds 156s *** Disk write bandwidth = 727.029570152211 MB/s 156s *** Disk read bandwidth = 1327.94224516056 MB/s 156s *** Minimum energy = -109.149378607068 156s *** Maximum discarded weight = 0 156s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 156s ****************************************************************** 156s *** Information on completed instruction 0: 156s *** The reduced virtual dimension DSU(2) = 500 156s *** The total number of reduced MPS variables = 42088 156s *** Minimum energy encountered during all instructions = -109.149378607068 156s *** Minimum energy encountered during the last sweep = -109.149378607068 156s *** Maximum discarded weight during the last sweep = 0 156s ****************************************************************** 156s Stats: nIt(DAVIDSON) = 6 156s Energy at sites (10, 11) is -109.14937860707 156s Stats: nIt(DAVIDSON) = 8 156s Energy at sites (9, 10) is -109.149378607073 156s Stats: nIt(DAVIDSON) = 9 156s Energy at sites (8, 9) is -109.149378607074 156s Stats: nIt(DAVIDSON) = 10 156s Energy at sites (7, 8) is -109.149378607075 157s Stats: nIt(DAVIDSON) = 15 157s Energy at sites (6, 7) is -109.149378607079 159s Stats: nIt(DAVIDSON) = 14 159s Energy at sites (5, 6) is -109.149378607082 160s Stats: nIt(DAVIDSON) = 9 160s Energy at sites (4, 5) is -109.149378607082 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (3, 4) is -109.149378607082 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (2, 3) is -109.149378607082 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (1, 2) is -109.149378607082 160s ****************************************************************** 160s *** Information on left sweep 0 of instruction 1: 160s *** Elapsed wall time = 3.920617 seconds 160s *** |--> S.join = 0.010542 seconds 160s *** |--> S.solve = 3.709034 seconds 160s *** |--> S.split = 0.010981 seconds 160s *** |--> Tensor update = 0.18977 seconds 160s *** |--> create = 0.031782 seconds 160s *** |--> destroy = 0.002095 seconds 160s *** |--> disk write = 0.026461 seconds 160s *** |--> disk read = 0.01403 seconds 160s *** |--> calc = 0.11536 seconds 160s *** Disk write bandwidth = 716.339050203011 MB/s 160s *** Disk read bandwidth = 1351.24897158154 MB/s 160s *** Minimum energy = -109.149378607082 160s *** Maximum discarded weight = 0 160s ****************************************************************** 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (0, 1) is -109.149378607082 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (1, 2) is -109.149378607082 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (2, 3) is -109.149378607082 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (3, 4) is -109.149378607082 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (4, 5) is -109.149378607082 161s Stats: nIt(DAVIDSON) = 1 161s Energy at sites (5, 6) is -109.149378607082 161s Stats: nIt(DAVIDSON) = 1 161s Energy at sites (6, 7) is -109.149378607082 161s Stats: nIt(DAVIDSON) = 1 161s Energy at sites (7, 8) is -109.149378607082 161s Stats: nIt(DAVIDSON) = 1 161s Energy at sites (8, 9) is -109.149378607082 161s Stats: nIt(DAVIDSON) = 1 161s Energy at sites (9, 10) is -109.149378607082 161s ****************************************************************** 161s *** Information on right sweep 0 of instruction 1: 161s *** Elapsed wall time = 0.639839 seconds 161s *** |--> S.join = 0.004314 seconds 161s *** |--> S.solve = 0.341962 seconds 161s *** |--> S.split = 0.00953 seconds 161s *** |--> Tensor update = 0.283641 seconds 161s *** |--> create = 0.029843 seconds 161s *** |--> destroy = 0.001913 seconds 161s *** |--> disk write = 0.024002 seconds 161s *** |--> disk read = 0.014533 seconds 161s *** |--> calc = 0.2133 seconds 161s *** Disk write bandwidth = 789.851806986462 MB/s 161s *** Disk read bandwidth = 1304.27630960035 MB/s 161s *** Minimum energy = -109.149378607082 161s *** Maximum discarded weight = 0 161s *** Energy difference with respect to previous leftright sweep = 1.45945477925125e-11 161s ****************************************************************** 161s *** Information on completed instruction 1: 161s *** The reduced virtual dimension DSU(2) = 1000 161s *** The total number of reduced MPS variables = 42088 161s *** Minimum energy encountered during all instructions = -109.149378607082 161s *** Minimum energy encountered during the last sweep = -109.149378607082 161s *** Maximum discarded weight during the last sweep = 0 161s ****************************************************************** 161s ******************************************** 161s *** 2-RDM and Correlations calculation *** 161s ******************************************** 161s N(N-1) = 90 161s Double trace of DMRG 2-RDM = 90 161s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 161s NOON of irrep Ag = [ 1.98861892590023 , 1.97502820964043 , 0.0098828051570968 , 0.00514180126112747 ]. 161s NOON of irrep B2g = [ 0.0701062703843235 ]. 161s NOON of irrep B3g = [ 0.0701062703832248 ]. 161s NOON of irrep B1u = [ 1.97758596088614 , 0.0231015581165078 , 0.00746073420897509 , 0.00158782268134911 ]. 161s NOON of irrep B2u = [ 1.93568982069091 ]. 161s NOON of irrep B3u = [ 1.93568982068968 ]. 162s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974476412 , 1.37140388693847 , 1.28223533505734 , 1.01810798029613 , 0.252505064491314 , 0.252505064488141 , 1.18520320733192 , 0.872667193527831 , 1.38495216266821 , 0.427093499411634 , 0.24112223498715 , 0.241122234990634 ]. 162s Idistance(0) = 8.8057169717658 162s Idistance(1) = 12.3226220206412 162s Idistance(2) = 21.9944372766404 162s *************************************************** 162s *** Timing information 2-RDM and Correlations *** 162s *************************************************** 162s *** Elapsed wall time = 0.727735 seconds 162s *** |--> MPS gauge change = 0.004913 seconds 162s *** |--> Diagram calc = 0.198201 seconds 162s *** |--> Tensor update = 0.523339 seconds 162s *** |--> create = 0.0662359999999999 seconds 162s *** |--> destroy = 0.004344 seconds 162s *** |--> disk write = 0.050608 seconds 162s *** |--> disk read = 0.030696 seconds 162s *** |--> calc = 0.371274 seconds 162s *** Disk write bandwidth = 749.62389231708 MB/s 162s *** Disk read bandwidth = 1235.89281803436 MB/s 162s *************************************************** 162s Info on DMRG::operators rm call to system: 0 162s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125590963108 162s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 162s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831970511 162s EdmistonRuedenberg::Optimize : Cost function at start = 7.44221896605 162s Cost function at stop = 7.87707191101382 162s Gradient norm = 5.1094011778455e-16 after 6 iterations. 162s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.620978184920733 162s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682797386 162s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 162s 162s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 162s Copyright (C) 2013-2021 Sebastian Wouters 162s 162s This program is free software; you can redistribute it and/or modify 162s it under the terms of the GNU General Public License as published by 162s the Free Software Foundation; either version 2 of the License, or 162s (at your option) any later version. 162s 162s This program is distributed in the hope that it will be useful, 162s but WITHOUT ANY WARRANTY; without even the implied warranty of 162s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 162s GNU General Public License for more details. 162s 162s You should have received a copy of the GNU General Public License along 162s with this program; if not, write to the Free Software Foundation, Inc., 162s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 162s 162s Stats: nIt(DAVIDSON) = 8 162s Energy at sites (10, 11) is -101.626440729268 162s Stats: nIt(DAVIDSON) = 14 162s Energy at sites (9, 10) is -102.039323065486 162s Stats: nIt(DAVIDSON) = 20 162s Energy at sites (8, 9) is -103.18684981557 162s Stats: nIt(DAVIDSON) = 16 162s Energy at sites (7, 8) is -105.488935704679 163s Stats: nIt(DAVIDSON) = 27 163s Energy at sites (6, 7) is -107.638997310512 168s Stats: nIt(DAVIDSON) = 32 168s Energy at sites (5, 6) is -109.150908636948 168s Stats: nIt(DAVIDSON) = 10 168s Energy at sites (4, 5) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (3, 4) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (2, 3) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (1, 2) is -109.150914172586 169s ****************************************************************** 169s *** Information on left sweep 0 of instruction 0: 169s *** Elapsed wall time = 6.794125 seconds 169s *** |--> S.join = 0.002767 seconds 169s *** |--> S.solve = 6.601079 seconds 169s *** |--> S.split = 0.009712 seconds 169s *** |--> Tensor update = 0.180034 seconds 169s *** |--> create = 0.029817 seconds 169s *** |--> destroy = 0.00193700000000004 seconds 169s *** |--> disk write = 0.024238 seconds 169s *** |--> disk read = 0.012398 seconds 169s *** |--> calc = 0.111613 seconds 169s *** Disk write bandwidth = 782.03843582069 MB/s 169s *** Disk read bandwidth = 1529.11946050081 MB/s 169s *** Minimum energy = -109.150914172586 169s *** Maximum discarded weight = 0 169s ****************************************************************** 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (0, 1) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (1, 2) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (2, 3) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (3, 4) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (4, 5) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (5, 6) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (6, 7) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (7, 8) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (8, 9) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (9, 10) is -109.150914172586 169s ****************************************************************** 169s *** Information on right sweep 0 of instruction 0: 169s *** Elapsed wall time = 0.624472 seconds 169s *** |--> S.join = 0.005253 seconds 169s *** |--> S.solve = 0.329654 seconds 169s *** |--> S.split = 0.009658 seconds 169s *** |--> Tensor update = 0.279081 seconds 169s *** |--> create = 0.033423 seconds 169s *** |--> destroy = 0.001845 seconds 169s *** |--> disk write = 0.026032 seconds 169s *** |--> disk read = 0.014156 seconds 169s *** |--> calc = 0.203577 seconds 169s *** Disk write bandwidth = 728.258415461319 MB/s 169s *** Disk read bandwidth = 1339.01155746128 MB/s 169s *** Minimum energy = -109.150914172586 169s *** Maximum discarded weight = 0 169s *** Energy difference with respect to previous leftright sweep = 109.150914172586 169s ****************************************************************** 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (10, 11) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (9, 10) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (8, 9) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (7, 8) is -109.150914172586 169s Stats: nIt(DAVIDSON) = 1 169s Energy at sites (6, 7) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (5, 6) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (4, 5) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (3, 4) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (2, 3) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (1, 2) is -109.150914172586 170s ****************************************************************** 170s *** Information on left sweep 1 of instruction 0: 170s *** Elapsed wall time = 0.542277 seconds 170s *** |--> S.join = 0.00279 seconds 170s *** |--> S.solve = 0.352695 seconds 170s *** |--> S.split = 0.010932 seconds 170s *** |--> Tensor update = 0.17526 seconds 170s *** |--> create = 0.031194 seconds 170s *** |--> destroy = 0.00194 seconds 170s *** |--> disk write = 0.029206 seconds 170s *** |--> disk read = 0.017346 seconds 170s *** |--> calc = 0.0951300000000001 seconds 170s *** Disk write bandwidth = 649.012107355402 MB/s 170s *** Disk read bandwidth = 1092.93341815341 MB/s 170s *** Minimum energy = -109.150914172586 170s *** Maximum discarded weight = 0 170s ****************************************************************** 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (0, 1) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (1, 2) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (2, 3) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (3, 4) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (4, 5) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (5, 6) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (6, 7) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (7, 8) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (8, 9) is -109.150914172586 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (9, 10) is -109.150914172586 170s ****************************************************************** 170s *** Information on right sweep 1 of instruction 0: 170s *** Elapsed wall time = 0.628126 seconds 170s *** |--> S.join = 0.003709 seconds 170s *** |--> S.solve = 0.335415 seconds 170s *** |--> S.split = 0.011048 seconds 170s *** |--> Tensor update = 0.277317 seconds 170s *** |--> create = 0.030202 seconds 170s *** |--> destroy = 0.001862 seconds 170s *** |--> disk write = 0.023952 seconds 170s *** |--> disk read = 0.016548 seconds 170s *** |--> calc = 0.204716 seconds 170s *** Disk write bandwidth = 791.500629228835 MB/s 170s *** Disk read bandwidth = 1145.45852111566 MB/s 170s *** Minimum energy = -109.150914172586 170s *** Maximum discarded weight = 0 170s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 170s ****************************************************************** 170s *** Information on completed instruction 0: 170s *** The reduced virtual dimension DSU(2) = 500 170s *** The total number of reduced MPS variables = 42088 170s *** Minimum energy encountered during all instructions = -109.150914172586 170s *** Minimum energy encountered during the last sweep = -109.150914172586 170s *** Maximum discarded weight during the last sweep = 0 170s ****************************************************************** 170s Stats: nIt(DAVIDSON) = 6 170s Energy at sites (10, 11) is -109.150914172589 170s Stats: nIt(DAVIDSON) = 8 170s Energy at sites (9, 10) is -109.150914172595 170s Stats: nIt(DAVIDSON) = 11 170s Energy at sites (8, 9) is -109.150914172596 171s Stats: nIt(DAVIDSON) = 11 171s Energy at sites (7, 8) is -109.150914172597 171s Stats: nIt(DAVIDSON) = 15 171s Energy at sites (6, 7) is -109.1509141726 173s Stats: nIt(DAVIDSON) = 14 173s Energy at sites (5, 6) is -109.150914172603 174s Stats: nIt(DAVIDSON) = 9 174s Energy at sites (4, 5) is -109.150914172603 174s Stats: nIt(DAVIDSON) = 1 174s Energy at sites (3, 4) is -109.150914172603 174s Stats: nIt(DAVIDSON) = 1 174s Energy at sites (2, 3) is -109.150914172603 174s Stats: nIt(DAVIDSON) = 1 174s Energy at sites (1, 2) is -109.150914172603 174s ****************************************************************** 174s *** Information on left sweep 0 of instruction 1: 174s *** Elapsed wall time = 3.583377 seconds 174s *** |--> S.join = 0.001742 seconds 174s *** |--> S.solve = 3.395174 seconds 174s *** |--> S.split = 0.010244 seconds 174s *** |--> Tensor update = 0.175676 seconds 174s *** |--> create = 0.031251 seconds 174s *** |--> destroy = 0.001901 seconds 174s *** |--> disk write = 0.037522 seconds 174s *** |--> disk read = 0.014223 seconds 174s *** |--> calc = 0.09075 seconds 174s *** Disk write bandwidth = 505.171568877509 MB/s 174s *** Disk read bandwidth = 1332.91310351466 MB/s 174s *** Minimum energy = -109.150914172603 174s *** Maximum discarded weight = 0 174s ****************************************************************** 174s Stats: nIt(DAVIDSON) = 1 174s Energy at sites (0, 1) is -109.150914172603 174s Stats: nIt(DAVIDSON) = 1 174s Energy at sites (1, 2) is -109.150914172603 174s Stats: nIt(DAVIDSON) = 1 174s Energy at sites (2, 3) is -109.150914172603 174s Stats: nIt(DAVIDSON) = 1 174s Energy at sites (3, 4) is -109.150914172603 174s Stats: nIt(DAVIDSON) = 1 174s Energy at sites (4, 5) is -109.150914172603 174s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (5, 6) is -109.150914172603 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (6, 7) is -109.150914172603 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (7, 8) is -109.150914172603 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (8, 9) is -109.150914172603 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (9, 10) is -109.150914172603 175s ****************************************************************** 175s *** Information on right sweep 0 of instruction 1: 175s *** Elapsed wall time = 0.595041 seconds 175s *** |--> S.join = 0.001663 seconds 175s *** |--> S.solve = 0.316989 seconds 175s *** |--> S.split = 0.00871 seconds 175s *** |--> Tensor update = 0.267271 seconds 175s *** |--> create = 0.029368 seconds 175s *** |--> destroy = 0.001893 seconds 175s *** |--> disk write = 0.021141 seconds 175s *** |--> disk read = 0.015914 seconds 175s *** |--> calc = 0.19893 seconds 175s *** Disk write bandwidth = 896.742021252025 MB/s 175s *** Disk read bandwidth = 1191.09259817908 MB/s 175s *** Minimum energy = -109.150914172603 175s *** Maximum discarded weight = 0 175s *** Energy difference with respect to previous leftright sweep = 1.69819713846664e-11 175s ****************************************************************** 175s *** Information on completed instruction 1: 175s *** The reduced virtual dimension DSU(2) = 1000 175s *** The total number of reduced MPS variables = 42088 175s *** Minimum energy encountered during all instructions = -109.150914172603 175s *** Minimum energy encountered during the last sweep = -109.150914172603 175s *** Maximum discarded weight during the last sweep = 0 175s ****************************************************************** 175s ******************************************** 175s *** 2-RDM and Correlations calculation *** 175s ******************************************** 175s N(N-1) = 90 175s Double trace of DMRG 2-RDM = 90.0000000000001 175s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 175s NOON of irrep Ag = [ 1.98864246342549 , 1.97519337912896 , 0.00985677964981907 , 0.00495862581958789 ]. 175s NOON of irrep B2g = [ 0.0698373260723933 ]. 175s NOON of irrep B3g = [ 0.0698373260717325 ]. 175s NOON of irrep B1u = [ 1.97763471147986 , 0.0232962910519306 , 0.00728450233010927 , 0.00165114695593133 ]. 175s NOON of irrep B2u = [ 1.93590372400762 ]. 175s NOON of irrep B3u = [ 1.93590372400657 ]. 175s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0581544353955 , 1.32233847826329 , 1.37743596601483 , 1.20957616734844 , 0.251680292829297 , 0.251680292827171 , 0.997129133863574 , 1.23868729803702 , 1.38041394514377 , 0.274752993052508 , 0.240397040763829 , 0.240397040766769 ]. 175s Idistance(0) = 8.87873562157464 175s Idistance(1) = 11.8185570002185 175s Idistance(2) = 20.4673314648938 175s *************************************************** 175s *** Timing information 2-RDM and Correlations *** 175s *************************************************** 175s *** Elapsed wall time = 0.769573 seconds 175s *** |--> MPS gauge change = 0.006959 seconds 175s *** |--> Diagram calc = 0.20496 seconds 175s *** |--> Tensor update = 0.556256 seconds 175s *** |--> create = 0.066556 seconds 175s *** |--> destroy = 0.004533 seconds 175s *** |--> disk write = 0.054008 seconds 175s *** |--> disk read = 0.033262 seconds 175s *** |--> calc = 0.397708 seconds 175s *** Disk write bandwidth = 702.432342289713 MB/s 175s *** Disk read bandwidth = 1140.54975474664 MB/s 175s *************************************************** 175s Info on DMRG::operators rm call to system: 0 175s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925553148 175s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 175s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149155114 175s EdmistonRuedenberg::Optimize : Cost function at start = 7.29983044565447 175s Cost function at stop = 7.91403326247143 175s Gradient norm = 6.46885603094593e-14 after 8 iterations. 175s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.65873156408804 175s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480764183 175s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 175s 175s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 175s Copyright (C) 2013-2021 Sebastian Wouters 175s 175s This program is free software; you can redistribute it and/or modify 175s it under the terms of the GNU General Public License as published by 175s the Free Software Foundation; either version 2 of the License, or 175s (at your option) any later version. 175s 175s This program is distributed in the hope that it will be useful, 175s but WITHOUT ANY WARRANTY; without even the implied warranty of 175s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 175s GNU General Public License for more details. 175s 175s You should have received a copy of the GNU General Public License along 175s with this program; if not, write to the Free Software Foundation, Inc., 175s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 175s 176s Stats: nIt(DAVIDSON) = 8 176s Energy at sites (10, 11) is -101.289610481924 176s Stats: nIt(DAVIDSON) = 14 176s Energy at sites (9, 10) is -102.114731551379 176s Stats: nIt(DAVIDSON) = 15 176s Energy at sites (8, 9) is -103.070809282275 176s Stats: nIt(DAVIDSON) = 20 176s Energy at sites (7, 8) is -105.390830320358 177s Stats: nIt(DAVIDSON) = 28 177s Energy at sites (6, 7) is -107.443163741849 182s Stats: nIt(DAVIDSON) = 36 182s Energy at sites (5, 6) is -109.151027631258 183s Stats: nIt(DAVIDSON) = 10 183s Energy at sites (4, 5) is -109.151034664746 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (3, 4) is -109.151034664746 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (2, 3) is -109.151034664745 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (1, 2) is -109.151034664745 183s ****************************************************************** 183s *** Information on left sweep 0 of instruction 0: 183s *** Elapsed wall time = 7.373287 seconds 183s *** |--> S.join = 0.005545 seconds 183s *** |--> S.solve = 7.19555 seconds 183s *** |--> S.split = 0.010778 seconds 183s *** |--> Tensor update = 0.161045 seconds 183s *** |--> create = 0.029868 seconds 183s *** |--> destroy = 0.001764 seconds 183s *** |--> disk write = 0.022377 seconds 183s *** |--> disk read = 0.012064 seconds 183s *** |--> calc = 0.094945 seconds 183s *** Disk write bandwidth = 847.077249292661 MB/s 183s *** Disk read bandwidth = 1571.45416704982 MB/s 183s *** Minimum energy = -109.151034664746 183s *** Maximum discarded weight = 0 183s ****************************************************************** 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (0, 1) is -109.151034664745 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (1, 2) is -109.151034664745 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (2, 3) is -109.151034664745 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (3, 4) is -109.151034664745 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (4, 5) is -109.151034664745 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (5, 6) is -109.151034664746 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (6, 7) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (7, 8) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (8, 9) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (9, 10) is -109.151034664745 184s ****************************************************************** 184s *** Information on right sweep 0 of instruction 0: 184s *** Elapsed wall time = 0.612685 seconds 184s *** |--> S.join = 0.001865 seconds 184s *** |--> S.solve = 0.327477 seconds 184s *** |--> S.split = 0.009395 seconds 184s *** |--> Tensor update = 0.273642 seconds 184s *** |--> create = 0.030744 seconds 184s *** |--> destroy = 0.003625 seconds 184s *** |--> disk write = 0.022688 seconds 184s *** |--> disk read = 0.013848 seconds 184s *** |--> calc = 0.202716 seconds 184s *** Disk write bandwidth = 835.596926625928 MB/s 184s *** Disk read bandwidth = 1368.79315478205 MB/s 184s *** Minimum energy = -109.151034664746 184s *** Maximum discarded weight = 0 184s *** Energy difference with respect to previous leftright sweep = 109.151034664745 184s ****************************************************************** 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (10, 11) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (9, 10) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (8, 9) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (7, 8) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (6, 7) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (5, 6) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (4, 5) is -109.151034664746 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (3, 4) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (2, 3) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (1, 2) is -109.151034664745 184s ****************************************************************** 184s *** Information on left sweep 1 of instruction 0: 184s *** Elapsed wall time = 0.514868 seconds 184s *** |--> S.join = 0.002577 seconds 184s *** |--> S.solve = 0.337559 seconds 184s *** |--> S.split = 0.011139 seconds 184s *** |--> Tensor update = 0.163223 seconds 184s *** |--> create = 0.031433 seconds 184s *** |--> destroy = 0.001661 seconds 184s *** |--> disk write = 0.023278 seconds 184s *** |--> disk read = 0.013381 seconds 184s *** |--> calc = 0.093439 seconds 184s *** Disk write bandwidth = 814.290214254742 MB/s 184s *** Disk read bandwidth = 1416.78671783044 MB/s 184s *** Minimum energy = -109.151034664746 184s *** Maximum discarded weight = 0 184s ****************************************************************** 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (0, 1) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (1, 2) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (2, 3) is -109.151034664745 184s Stats: nIt(DAVIDSON) = 1 184s Energy at sites (3, 4) is -109.151034664745 185s Stats: nIt(DAVIDSON) = 1 185s Energy at sites (4, 5) is -109.151034664746 185s Stats: nIt(DAVIDSON) = 1 185s Energy at sites (5, 6) is -109.151034664745 185s Stats: nIt(DAVIDSON) = 1 185s Energy at sites (6, 7) is -109.151034664745 185s Stats: nIt(DAVIDSON) = 1 185s Energy at sites (7, 8) is -109.151034664745 185s Stats: nIt(DAVIDSON) = 1 185s Energy at sites (8, 9) is -109.151034664745 185s Stats: nIt(DAVIDSON) = 1 185s Energy at sites (9, 10) is -109.151034664745 185s ****************************************************************** 185s *** Information on right sweep 1 of instruction 0: 185s *** Elapsed wall time = 0.62991 seconds 185s *** |--> S.join = 0.00358 seconds 185s *** |--> S.solve = 0.340724 seconds 185s *** |--> S.split = 0.009505 seconds 185s *** |--> Tensor update = 0.275915 seconds 185s *** |--> create = 0.030447 seconds 185s *** |--> destroy = 0.002092 seconds 185s *** |--> disk write = 0.024424 seconds 185s *** |--> disk read = 0.014242 seconds 185s *** |--> calc = 0.204668 seconds 185s *** Disk write bandwidth = 776.204678647603 MB/s 185s *** Disk read bandwidth = 1330.92596597542 MB/s 185s *** Minimum energy = -109.151034664746 185s *** Maximum discarded weight = 0 185s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 185s ****************************************************************** 185s *** Information on completed instruction 0: 185s *** The reduced virtual dimension DSU(2) = 500 185s *** The total number of reduced MPS variables = 42088 185s *** Minimum energy encountered during all instructions = -109.151034664746 185s *** Minimum energy encountered during the last sweep = -109.151034664746 185s *** Maximum discarded weight during the last sweep = 0 185s ****************************************************************** 185s Stats: nIt(DAVIDSON) = 6 185s Energy at sites (10, 11) is -109.151034664749 185s Stats: nIt(DAVIDSON) = 9 185s Energy at sites (9, 10) is -109.151034664756 185s Stats: nIt(DAVIDSON) = 9 185s Energy at sites (8, 9) is -109.151034664757 185s Stats: nIt(DAVIDSON) = 11 185s Energy at sites (7, 8) is -109.151034664757 185s Stats: nIt(DAVIDSON) = 14 185s Energy at sites (6, 7) is -109.151034664759 188s Stats: nIt(DAVIDSON) = 16 188s Energy at sites (5, 6) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 9 189s Energy at sites (4, 5) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (3, 4) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (2, 3) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (1, 2) is -109.151034664763 189s ****************************************************************** 189s *** Information on left sweep 0 of instruction 1: 189s *** Elapsed wall time = 4.040197 seconds 189s *** |--> S.join = 0.007849 seconds 189s *** |--> S.solve = 3.84548 seconds 189s *** |--> S.split = 0.011945 seconds 189s *** |--> Tensor update = 0.174627 seconds 189s *** |--> create = 0.030355 seconds 189s *** |--> destroy = 0.001866 seconds 189s *** |--> disk write = 0.025253 seconds 189s *** |--> disk read = 0.013768 seconds 189s *** |--> calc = 0.103352 seconds 189s *** Disk write bandwidth = 750.605773865358 MB/s 189s *** Disk read bandwidth = 1376.96274486411 MB/s 189s *** Minimum energy = -109.151034664763 189s *** Maximum discarded weight = 0 189s ****************************************************************** 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (0, 1) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (1, 2) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (2, 3) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (3, 4) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (4, 5) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (5, 6) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (6, 7) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (7, 8) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (8, 9) is -109.151034664763 189s Stats: nIt(DAVIDSON) = 1 189s Energy at sites (9, 10) is -109.151034664763 189s ****************************************************************** 189s *** Information on right sweep 0 of instruction 1: 189s *** Elapsed wall time = 0.613255 seconds 189s *** |--> S.join = 0.004068 seconds 189s *** |--> S.solve = 0.324851 seconds 189s *** |--> S.split = 0.009183 seconds 189s *** |--> Tensor update = 0.275026 seconds 189s *** |--> create = 0.029725 seconds 189s *** |--> destroy = 0.001937 seconds 189s *** |--> disk write = 0.021414 seconds 189s *** |--> disk read = 0.015132 seconds 189s *** |--> calc = 0.206797 seconds 189s *** Disk write bandwidth = 885.309753959515 MB/s 189s *** Disk read bandwidth = 1252.64655084734 MB/s 189s *** Minimum energy = -109.151034664763 189s *** Maximum discarded weight = 0 189s *** Energy difference with respect to previous leftright sweep = 1.74225078808377e-11 189s ****************************************************************** 189s *** Information on completed instruction 1: 189s *** The reduced virtual dimension DSU(2) = 1000 189s *** The total number of reduced MPS variables = 42088 189s *** Minimum energy encountered during all instructions = -109.151034664763 189s *** Minimum energy encountered during the last sweep = -109.151034664763 189s *** Maximum discarded weight during the last sweep = 0 189s ****************************************************************** 189s ******************************************** 189s *** 2-RDM and Correlations calculation *** 189s ******************************************** 190s N(N-1) = 90 190s Double trace of DMRG 2-RDM = 90.0000000000001 190s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 190s NOON of irrep Ag = [ 1.98869660454189 , 1.9753084426629 , 0.00985101901680681 , 0.00479449839436942 ]. 190s NOON of irrep B2g = [ 0.0697683231363517 ]. 190s NOON of irrep B3g = [ 0.069768323135932 ]. 190s NOON of irrep B1u = [ 1.97772256216898 , 0.0233101297819261 , 0.00722894183482505 , 0.00160659948503162 ]. 190s NOON of irrep B2u = [ 1.93597227792083 ]. 190s NOON of irrep B3u = [ 1.93597227792016 ]. 190s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695776339 , 1.33488141752287 , 1.37923980298188 , 1.20569415822024 , 0.251426440778172 , 0.251426440776394 , 1.03706351505055 , 1.36923058152967 , 1.26780149242893 , 0.232057489493047 , 0.240142752202192 , 0.240142752204481 ]. 190s Idistance(0) = 8.93895094416862 190s Idistance(1) = 11.681513145632 190s Idistance(2) = 19.8834148462109 190s *************************************************** 190s *** Timing information 2-RDM and Correlations *** 190s *************************************************** 190s *** Elapsed wall time = 0.819177 seconds 190s *** |--> MPS gauge change = 0.015103 seconds 190s *** |--> Diagram calc = 0.245022 seconds 190s *** |--> Tensor update = 0.557469 seconds 190s *** |--> create = 0.068486 seconds 190s *** |--> destroy = 0.004487 seconds 190s *** |--> disk write = 0.049706 seconds 190s *** |--> disk read = 0.028784 seconds 190s *** |--> calc = 0.405854 seconds 190s *** Disk write bandwidth = 763.227094161325 MB/s 190s *** Disk read bandwidth = 1317.98797743131 MB/s 190s *************************************************** 190s Info on DMRG::operators rm call to system: 0 190s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128810764 190s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 190s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246495217 190s EdmistonRuedenberg::Optimize : Cost function at start = 7.30379529881906 190s Cost function at stop = 7.92105453052637 190s Gradient norm = 3.00322670985866e-16 after 9 iterations. 190s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.629582169261346 190s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844224667 190s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 190s 190s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 190s Copyright (C) 2013-2021 Sebastian Wouters 190s 190s This program is free software; you can redistribute it and/or modify 190s it under the terms of the GNU General Public License as published by 190s the Free Software Foundation; either version 2 of the License, or 190s (at your option) any later version. 190s 190s This program is distributed in the hope that it will be useful, 190s but WITHOUT ANY WARRANTY; without even the implied warranty of 190s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 190s GNU General Public License for more details. 190s 190s You should have received a copy of the GNU General Public License along 190s with this program; if not, write to the Free Software Foundation, Inc., 190s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 190s 191s Stats: nIt(DAVIDSON) = 8 191s Energy at sites (10, 11) is -101.711437287222 191s Stats: nIt(DAVIDSON) = 11 191s Energy at sites (9, 10) is -102.327164421865 191s Stats: nIt(DAVIDSON) = 14 191s Energy at sites (8, 9) is -103.425937907384 191s Stats: nIt(DAVIDSON) = 20 191s Energy at sites (7, 8) is -104.795958920808 192s Stats: nIt(DAVIDSON) = 25 192s Energy at sites (6, 7) is -107.657298681166 197s Stats: nIt(DAVIDSON) = 37 197s Energy at sites (5, 6) is -109.151034592389 198s Stats: nIt(DAVIDSON) = 10 198s Energy at sites (4, 5) is -109.151042624479 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (3, 4) is -109.151042624478 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (2, 3) is -109.151042624479 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (1, 2) is -109.151042624479 198s ****************************************************************** 198s *** Information on left sweep 0 of instruction 0: 198s *** Elapsed wall time = 7.668417 seconds 198s *** |--> S.join = 0.001793 seconds 198s *** |--> S.solve = 7.4949 seconds 198s *** |--> S.split = 0.008915 seconds 198s *** |--> Tensor update = 0.162215 seconds 198s *** |--> create = 0.029394 seconds 198s *** |--> destroy = 0.001858 seconds 198s *** |--> disk write = 0.022342 seconds 198s *** |--> disk read = 0.011718 seconds 198s *** |--> calc = 0.09687 seconds 198s *** Disk write bandwidth = 848.404243461726 MB/s 198s *** Disk read bandwidth = 1617.8548447934 MB/s 198s *** Minimum energy = -109.151042624479 198s *** Maximum discarded weight = 0 198s ****************************************************************** 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (0, 1) is -109.151042624479 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (1, 2) is -109.151042624479 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (2, 3) is -109.151042624479 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (3, 4) is -109.151042624479 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (4, 5) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (5, 6) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (6, 7) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (7, 8) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (8, 9) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (9, 10) is -109.151042624479 199s ****************************************************************** 199s *** Information on right sweep 0 of instruction 0: 199s *** Elapsed wall time = 0.613446 seconds 199s *** |--> S.join = 0.004251 seconds 199s *** |--> S.solve = 0.318684 seconds 199s *** |--> S.split = 0.011764 seconds 199s *** |--> Tensor update = 0.278011 seconds 199s *** |--> create = 0.030306 seconds 199s *** |--> destroy = 0.001913 seconds 199s *** |--> disk write = 0.025408 seconds 199s *** |--> disk read = 0.013641 seconds 199s *** |--> calc = 0.206711 seconds 199s *** Disk write bandwidth = 746.143855135747 MB/s 199s *** Disk read bandwidth = 1389.56437265757 MB/s 199s *** Minimum energy = -109.151042624479 199s *** Maximum discarded weight = 0 199s *** Energy difference with respect to previous leftright sweep = 109.151042624479 199s ****************************************************************** 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (10, 11) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (9, 10) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (8, 9) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (7, 8) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (6, 7) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (5, 6) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (4, 5) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (3, 4) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (2, 3) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (1, 2) is -109.151042624479 199s ****************************************************************** 199s *** Information on left sweep 1 of instruction 0: 199s *** Elapsed wall time = 0.525683 seconds 199s *** |--> S.join = 0.003449 seconds 199s *** |--> S.solve = 0.338389 seconds 199s *** |--> S.split = 0.016902 seconds 199s *** |--> Tensor update = 0.166134 seconds 199s *** |--> create = 0.030859 seconds 199s *** |--> destroy = 0.002013 seconds 199s *** |--> disk write = 0.023021 seconds 199s *** |--> disk read = 0.015187 seconds 199s *** |--> calc = 0.095012 seconds 199s *** Disk write bandwidth = 823.38072227192 MB/s 199s *** Disk read bandwidth = 1248.30599007632 MB/s 199s *** Minimum energy = -109.151042624479 199s *** Maximum discarded weight = 0 199s ****************************************************************** 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (0, 1) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (1, 2) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (2, 3) is -109.151042624479 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (3, 4) is -109.151042624479 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (4, 5) is -109.151042624479 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (5, 6) is -109.151042624479 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (6, 7) is -109.151042624479 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (7, 8) is -109.151042624479 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (8, 9) is -109.151042624479 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (9, 10) is -109.151042624479 200s ****************************************************************** 200s *** Information on right sweep 1 of instruction 0: 200s *** Elapsed wall time = 0.608904 seconds 200s *** |--> S.join = 0.00762 seconds 200s *** |--> S.solve = 0.322224 seconds 200s *** |--> S.split = 0.009569 seconds 200s *** |--> Tensor update = 0.268953 seconds 200s *** |--> create = 0.029507 seconds 200s *** |--> destroy = 0.001665 seconds 200s *** |--> disk write = 0.021449 seconds 200s *** |--> disk read = 0.015963 seconds 200s *** |--> calc = 0.200333 seconds 200s *** Disk write bandwidth = 883.86512524076 MB/s 200s *** Disk read bandwidth = 1187.43642219018 MB/s 200s *** Minimum energy = -109.151042624479 200s *** Maximum discarded weight = 0 200s *** Energy difference with respect to previous leftright sweep = 0 200s ****************************************************************** 200s *** Information on completed instruction 0: 200s *** The reduced virtual dimension DSU(2) = 500 200s *** The total number of reduced MPS variables = 42088 200s *** Minimum energy encountered during all instructions = -109.151042624479 200s *** Minimum energy encountered during the last sweep = -109.151042624479 200s *** Maximum discarded weight during the last sweep = 0 200s ****************************************************************** 200s Stats: nIt(DAVIDSON) = 6 200s Energy at sites (10, 11) is -109.151042624484 200s Stats: nIt(DAVIDSON) = 9 200s Energy at sites (9, 10) is -109.151042624491 200s Stats: nIt(DAVIDSON) = 9 200s Energy at sites (8, 9) is -109.151042624492 200s Stats: nIt(DAVIDSON) = 11 200s Energy at sites (7, 8) is -109.151042624493 201s Stats: nIt(DAVIDSON) = 15 201s Energy at sites (6, 7) is -109.151042624495 203s Stats: nIt(DAVIDSON) = 16 203s Energy at sites (5, 6) is -109.1510426245 204s Stats: nIt(DAVIDSON) = 9 204s Energy at sites (4, 5) is -109.151042624501 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (3, 4) is -109.151042624501 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (2, 3) is -109.151042624501 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (1, 2) is -109.151042624501 204s ****************************************************************** 204s *** Information on left sweep 0 of instruction 1: 204s *** Elapsed wall time = 4.01047 seconds 204s *** |--> S.join = 0.00442 seconds 204s *** |--> S.solve = 3.834934 seconds 204s *** |--> S.split = 0.009616 seconds 204s *** |--> Tensor update = 0.160861 seconds 204s *** |--> create = 0.029733 seconds 204s *** |--> destroy = 0.001777 seconds 204s *** |--> disk write = 0.021969 seconds 204s *** |--> disk read = 0.012478 seconds 204s *** |--> calc = 0.094876 seconds 204s *** Disk write bandwidth = 862.80884917028 MB/s 204s *** Disk read bandwidth = 1519.31584158431 MB/s 204s *** Minimum energy = -109.151042624501 204s *** Maximum discarded weight = 0 204s ****************************************************************** 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (0, 1) is -109.151042624501 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (1, 2) is -109.151042624501 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (2, 3) is -109.151042624501 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (3, 4) is -109.151042624501 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (4, 5) is -109.151042624501 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (5, 6) is -109.151042624501 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (6, 7) is -109.151042624501 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (7, 8) is -109.151042624501 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (8, 9) is -109.151042624501 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (9, 10) is -109.151042624501 205s ****************************************************************** 205s *** Information on right sweep 0 of instruction 1: 205s *** Elapsed wall time = 0.59755 seconds 205s *** |--> S.join = 0.002126 seconds 205s *** |--> S.solve = 0.32 seconds 205s *** |--> S.split = 0.008823 seconds 205s *** |--> Tensor update = 0.266046 seconds 205s *** |--> create = 0.029881 seconds 205s *** |--> destroy = 0.001958 seconds 205s *** |--> disk write = 0.022796 seconds 205s *** |--> disk read = 0.013192 seconds 205s *** |--> calc = 0.198193 seconds 205s *** Disk write bandwidth = 831.638141397134 MB/s 205s *** Disk read bandwidth = 1436.85927891312 MB/s 205s *** Minimum energy = -109.151042624501 205s *** Maximum discarded weight = 0 205s *** Energy difference with respect to previous leftright sweep = 2.20126139538479e-11 205s ****************************************************************** 205s *** Information on completed instruction 1: 205s *** The reduced virtual dimension DSU(2) = 1000 205s *** The total number of reduced MPS variables = 42088 205s *** Minimum energy encountered during all instructions = -109.151042624501 205s *** Minimum energy encountered during the last sweep = -109.151042624501 205s *** Maximum discarded weight during the last sweep = 0 205s ****************************************************************** 205s ******************************************** 205s *** 2-RDM and Correlations calculation *** 205s ******************************************** 205s N(N-1) = 90 205s Double trace of DMRG 2-RDM = 89.9999999999999 205s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 205s NOON of irrep Ag = [ 1.98870782892885 , 1.97534498486306 , 0.00984781956446163 , 0.00473493288692022 ]. 205s NOON of irrep B2g = [ 0.0697543096219864 ]. 205s NOON of irrep B3g = [ 0.0697543096217169 ]. 205s NOON of irrep B1u = [ 1.97775023117636 , 0.0233165020522397 , 0.00721349789171071 , 0.00160000350592441 ]. 205s NOON of irrep B2u = [ 1.9359877899436 ]. 205s NOON of irrep B3u = [ 1.93598778994317 ]. 205s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629740201 , 1.33875975828429 , 1.37979266035734 , 1.20424666009835 , 0.251370268448829 , 0.251370268447428 , 1.04227641950123 , 1.36623151241596 , 1.27402408072852 , 0.225833725192018 , 0.240083457732501 , 0.240083457734221 ]. 205s Idistance(0) = 8.93656918205583 205s Idistance(1) = 11.6738749220831 205s Idistance(2) = 19.848449665056 205s *************************************************** 205s *** Timing information 2-RDM and Correlations *** 205s *************************************************** 205s *** Elapsed wall time = 0.758604 seconds 205s *** |--> MPS gauge change = 0.004607 seconds 205s *** |--> Diagram calc = 0.206662 seconds 205s *** |--> Tensor update = 0.546004 seconds 205s *** |--> create = 0.06689 seconds 205s *** |--> destroy = 0.004508 seconds 205s *** |--> disk write = 0.053807 seconds 205s *** |--> disk read = 0.027769 seconds 205s *** |--> calc = 0.392852 seconds 205s *** Disk write bandwidth = 705.056329889844 MB/s 205s *** Disk read bandwidth = 1366.16248126986 MB/s 205s *************************************************** 205s Info on DMRG::operators rm call to system: 0 205s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431795124104 205s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 205s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331990254563 205s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 205s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.72395326012317e-13 205s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 205s 205s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 205s Copyright (C) 2013-2021 Sebastian Wouters 205s 205s This program is free software; you can redistribute it and/or modify 205s it under the terms of the GNU General Public License as published by 205s the Free Software Foundation; either version 2 of the License, or 205s (at your option) any later version. 205s 205s This program is distributed in the hope that it will be useful, 205s but WITHOUT ANY WARRANTY; without even the implied warranty of 205s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 205s GNU General Public License for more details. 205s 205s You should have received a copy of the GNU General Public License along 205s with this program; if not, write to the Free Software Foundation, Inc., 205s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 205s 206s Stats: nIt(DAVIDSON) = 8 206s Energy at sites (10, 11) is -100.830613471149 206s Stats: nIt(DAVIDSON) = 18 206s Energy at sites (9, 10) is -101.805434265918 206s Stats: nIt(DAVIDSON) = 18 206s Energy at sites (8, 9) is -102.919274465842 206s Stats: nIt(DAVIDSON) = 19 206s Energy at sites (7, 8) is -105.441841771938 207s Stats: nIt(DAVIDSON) = 27 207s Energy at sites (6, 7) is -107.657661235146 212s Stats: nIt(DAVIDSON) = 36 212s Energy at sites (5, 6) is -109.151032661832 213s Stats: nIt(DAVIDSON) = 11 213s Energy at sites (4, 5) is -109.151043410431 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (3, 4) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (2, 3) is -109.151043410431 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (1, 2) is -109.151043410432 214s ****************************************************************** 214s *** Information on left sweep 0 of instruction 0: 214s *** Elapsed wall time = 7.964765 seconds 214s *** |--> S.join = 0.003016 seconds 214s *** |--> S.solve = 7.736792 seconds 214s *** |--> S.split = 0.015295 seconds 214s *** |--> Tensor update = 0.209119 seconds 214s *** |--> create = 0.03257 seconds 214s *** |--> destroy = 0.002338 seconds 214s *** |--> disk write = 0.025345 seconds 214s *** |--> disk read = 0.013747 seconds 214s *** |--> calc = 0.135086 seconds 214s *** Disk write bandwidth = 747.881144502737 MB/s 214s *** Disk read bandwidth = 1379.06620144679 MB/s 214s *** Minimum energy = -109.151043410432 214s *** Maximum discarded weight = 0 214s ****************************************************************** 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (0, 1) is -109.151043410431 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (1, 2) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (2, 3) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (3, 4) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (4, 5) is -109.151043410431 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (5, 6) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (6, 7) is -109.151043410431 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (7, 8) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (8, 9) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (9, 10) is -109.151043410432 214s ****************************************************************** 214s *** Information on right sweep 0 of instruction 0: 214s *** Elapsed wall time = 0.717831 seconds 214s *** |--> S.join = 0.002932 seconds 214s *** |--> S.solve = 0.371953 seconds 214s *** |--> S.split = 0.011002 seconds 214s *** |--> Tensor update = 0.33091 seconds 214s *** |--> create = 0.036023 seconds 214s *** |--> destroy = 0.002173 seconds 214s *** |--> disk write = 0.02651 seconds 214s *** |--> disk read = 0.021062 seconds 214s *** |--> calc = 0.245097 seconds 214s *** Disk write bandwidth = 715.127237694797 MB/s 214s *** Disk read bandwidth = 899.964277249163 MB/s 214s *** Minimum energy = -109.151043410432 214s *** Maximum discarded weight = 0 214s *** Energy difference with respect to previous leftright sweep = 109.151043410432 214s ****************************************************************** 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (10, 11) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (9, 10) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (8, 9) is -109.151043410432 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (7, 8) is -109.151043410431 214s Stats: nIt(DAVIDSON) = 1 214s Energy at sites (6, 7) is -109.151043410431 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (5, 6) is -109.151043410431 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (4, 5) is -109.151043410432 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (3, 4) is -109.151043410432 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (2, 3) is -109.151043410432 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (1, 2) is -109.151043410432 215s ****************************************************************** 215s *** Information on left sweep 1 of instruction 0: 215s *** Elapsed wall time = 0.560223 seconds 215s *** |--> S.join = 0.002662 seconds 215s *** |--> S.solve = 0.363677 seconds 215s *** |--> S.split = 0.009622 seconds 215s *** |--> Tensor update = 0.183535 seconds 215s *** |--> create = 0.031013 seconds 215s *** |--> destroy = 0.001725 seconds 215s *** |--> disk write = 0.027967 seconds 215s *** |--> disk read = 0.014985 seconds 215s *** |--> calc = 0.107812 seconds 215s *** Disk write bandwidth = 677.76478018457 MB/s 215s *** Disk read bandwidth = 1265.13333809069 MB/s 215s *** Minimum energy = -109.151043410432 215s *** Maximum discarded weight = 0 215s ****************************************************************** 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (0, 1) is -109.151043410432 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (1, 2) is -109.151043410432 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (2, 3) is -109.151043410432 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (3, 4) is -109.151043410432 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (4, 5) is -109.151043410432 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (5, 6) is -109.151043410431 215s Stats: nIt(DAVIDSON) = 1 215s Energy at sites (6, 7) is -109.151043410431 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (7, 8) is -109.151043410431 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (8, 9) is -109.151043410431 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (9, 10) is -109.151043410431 216s ****************************************************************** 216s *** Information on right sweep 1 of instruction 0: 216s *** Elapsed wall time = 0.701428 seconds 216s *** |--> S.join = 0.018052 seconds 216s *** |--> S.solve = 0.356821 seconds 216s *** |--> S.split = 0.028941 seconds 216s *** |--> Tensor update = 0.29659 seconds 216s *** |--> create = 0.032165 seconds 216s *** |--> destroy = 0.001699 seconds 216s *** |--> disk write = 0.026243 seconds 216s *** |--> disk read = 0.017632 seconds 216s *** |--> calc = 0.21882 seconds 216s *** Disk write bandwidth = 722.403043527381 MB/s 216s *** Disk read bandwidth = 1075.03672909607 MB/s 216s *** Minimum energy = -109.151043410432 216s *** Maximum discarded weight = 0 216s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-14 216s ****************************************************************** 216s *** Information on completed instruction 0: 216s *** The reduced virtual dimension DSU(2) = 500 216s *** The total number of reduced MPS variables = 42088 216s *** Minimum energy encountered during all instructions = -109.151043410432 216s *** Minimum energy encountered during the last sweep = -109.151043410432 216s *** Maximum discarded weight during the last sweep = 0 216s ****************************************************************** 216s Stats: nIt(DAVIDSON) = 6 216s Energy at sites (10, 11) is -109.151043410434 216s Stats: nIt(DAVIDSON) = 8 216s Energy at sites (9, 10) is -109.151043410437 216s Stats: nIt(DAVIDSON) = 9 216s Energy at sites (8, 9) is -109.151043410438 216s Stats: nIt(DAVIDSON) = 11 216s Energy at sites (7, 8) is -109.151043410439 216s Stats: nIt(DAVIDSON) = 15 216s Energy at sites (6, 7) is -109.151043410442 219s Stats: nIt(DAVIDSON) = 16 219s Energy at sites (5, 6) is -109.151043410446 220s Stats: nIt(DAVIDSON) = 9 220s Energy at sites (4, 5) is -109.151043410447 220s Stats: nIt(DAVIDSON) = 1 220s Energy at sites (3, 4) is -109.151043410446 220s Stats: nIt(DAVIDSON) = 1 220s Energy at sites (2, 3) is -109.151043410446 220s Stats: nIt(DAVIDSON) = 1 220s Energy at sites (1, 2) is -109.151043410446 220s ****************************************************************** 220s *** Information on left sweep 0 of instruction 1: 220s *** Elapsed wall time = 4.181701 seconds 220s *** |--> S.join = 0.007979 seconds 220s *** |--> S.solve = 3.950233 seconds 220s *** |--> S.split = 0.018127 seconds 220s *** |--> Tensor update = 0.201755 seconds 220s *** |--> create = 0.036156 seconds 220s *** |--> destroy = 0.00187 seconds 220s *** |--> disk write = 0.025861 seconds 220s *** |--> disk read = 0.018186 seconds 220s *** |--> calc = 0.119644 seconds 220s *** Disk write bandwidth = 732.958803117508 MB/s 220s *** Disk read bandwidth = 1042.45150507473 MB/s 220s *** Minimum energy = -109.151043410447 220s *** Maximum discarded weight = 0 220s ****************************************************************** 220s Stats: nIt(DAVIDSON) = 1 220s Energy at sites (0, 1) is -109.151043410446 220s Stats: nIt(DAVIDSON) = 1 220s Energy at sites (1, 2) is -109.151043410446 220s Stats: nIt(DAVIDSON) = 1 220s Energy at sites (2, 3) is -109.151043410446 220s Stats: nIt(DAVIDSON) = 1 220s Energy at sites (3, 4) is -109.151043410447 220s Stats: nIt(DAVIDSON) = 1 220s Energy at sites (4, 5) is -109.151043410446 220s Stats: nIt(DAVIDSON) = 1 220s Energy at sites (5, 6) is -109.151043410447 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (6, 7) is -109.151043410446 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (7, 8) is -109.151043410446 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (8, 9) is -109.151043410446 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (9, 10) is -109.151043410446 221s ****************************************************************** 221s *** Information on right sweep 0 of instruction 1: 221s *** Elapsed wall time = 0.922192 seconds 221s *** |--> S.join = 0.017806 seconds 221s *** |--> S.solve = 0.500989 seconds 221s *** |--> S.split = 0.02278 seconds 221s *** |--> Tensor update = 0.37998 seconds 221s *** |--> create = 0.034902 seconds 221s *** |--> destroy = 0.002461 seconds 221s *** |--> disk write = 0.027472 seconds 221s *** |--> disk read = 0.014085 seconds 221s *** |--> calc = 0.301011 seconds 221s *** Disk write bandwidth = 690.085289432479 MB/s 221s *** Disk read bandwidth = 1345.76127848221 MB/s 221s *** Minimum energy = -109.151043410447 221s *** Maximum discarded weight = 0 221s *** Energy difference with respect to previous leftright sweep = 1.49924517245381e-11 221s ****************************************************************** 221s *** Information on completed instruction 1: 221s *** The reduced virtual dimension DSU(2) = 1000 221s *** The total number of reduced MPS variables = 42088 221s *** Minimum energy encountered during all instructions = -109.151043410447 221s *** Minimum energy encountered during the last sweep = -109.151043410447 221s *** Maximum discarded weight during the last sweep = 0 221s ****************************************************************** 221s ******************************************** 221s *** 2-RDM and Correlations calculation *** 221s ******************************************** 221s N(N-1) = 90 221s Double trace of DMRG 2-RDM = 90 221s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 221s NOON of irrep Ag = [ 1.9887099393457 , 1.97535639881454 , 0.00984658522948058 , 0.0047147920218689 ]. 221s NOON of irrep B2g = [ 0.0697523373912801 ]. 221s NOON of irrep B3g = [ 0.0697523373912199 ]. 221s NOON of irrep B1u = [ 1.97775815302069 , 0.0233194557793437 , 0.0072091536820795 , 0.00159949148610181 ]. 221s NOON of irrep B2u = [ 1.93599067791894 ]. 221s NOON of irrep B3u = [ 1.93599067791876 ]. 222s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252969909 , 1.33875135445455 , 1.37978878235969 , 1.20422722448304 , 0.251359552853867 , 0.251359552853264 , 1.04224606516003 , 1.36623478651471 , 1.27403575332893 , 0.225831231514322 , 0.240070983615833 , 0.240070983616675 ]. 222s Idistance(0) = 8.93659280528978 222s Idistance(1) = 11.6738882243867 222s Idistance(2) = 19.8479652326752 222s *************************************************** 222s *** Timing information 2-RDM and Correlations *** 222s *************************************************** 222s *** Elapsed wall time = 0.874441 seconds 222s *** |--> MPS gauge change = 0.014229 seconds 222s *** |--> Diagram calc = 0.223373 seconds 222s *** |--> Tensor update = 0.63519 seconds 222s *** |--> create = 0.077378 seconds 222s *** |--> destroy = 0.00519700000000001 seconds 222s *** |--> disk write = 0.075463 seconds 222s *** |--> disk read = 0.031153 seconds 222s *** |--> calc = 0.445811 seconds 222s *** Disk write bandwidth = 502.722737532073 MB/s 222s *** Disk read bandwidth = 1217.76284603033 MB/s 222s *************************************************** 222s Info on DMRG::operators rm call to system: 0 222s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352552179736 222s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 222s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967349474 222s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 222s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.0609422563409e-13 222s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46250540196882 -0.462505401968823 222s 222s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 222s Copyright (C) 2013-2021 Sebastian Wouters 222s 222s This program is free software; you can redistribute it and/or modify 222s it under the terms of the GNU General Public License as published by 222s the Free Software Foundation; either version 2 of the License, or 222s (at your option) any later version. 222s 222s This program is distributed in the hope that it will be useful, 222s but WITHOUT ANY WARRANTY; without even the implied warranty of 222s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 222s GNU General Public License for more details. 222s 222s You should have received a copy of the GNU General Public License along 222s with this program; if not, write to the Free Software Foundation, Inc., 222s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 222s 222s Stats: nIt(DAVIDSON) = 8 222s Energy at sites (10, 11) is -101.261274435089 222s Stats: nIt(DAVIDSON) = 11 222s Energy at sites (9, 10) is -102.617684308388 222s Stats: nIt(DAVIDSON) = 15 222s Energy at sites (8, 9) is -103.663057363837 222s Stats: nIt(DAVIDSON) = 16 222s Energy at sites (7, 8) is -105.592984668643 223s Stats: nIt(DAVIDSON) = 25 223s Energy at sites (6, 7) is -107.608757880021 228s Stats: nIt(DAVIDSON) = 36 228s Energy at sites (5, 6) is -109.151034432077 230s Stats: nIt(DAVIDSON) = 11 230s Energy at sites (4, 5) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (3, 4) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (2, 3) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (1, 2) is -109.15104350792 230s ****************************************************************** 230s *** Information on left sweep 0 of instruction 0: 230s *** Elapsed wall time = 7.878422 seconds 230s *** |--> S.join = 0.006104 seconds 230s *** |--> S.solve = 7.679319 seconds 230s *** |--> S.split = 0.013668 seconds 230s *** |--> Tensor update = 0.178819 seconds 230s *** |--> create = 0.031981 seconds 230s *** |--> destroy = 0.001781 seconds 230s *** |--> disk write = 0.023253 seconds 230s *** |--> disk read = 0.011611 seconds 230s *** |--> calc = 0.11016 seconds 230s *** Disk write bandwidth = 815.165682166683 MB/s 230s *** Disk read bandwidth = 1632.76402302033 MB/s 230s *** Minimum energy = -109.15104350792 230s *** Maximum discarded weight = 0 230s ****************************************************************** 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (0, 1) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (1, 2) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (2, 3) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (3, 4) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (4, 5) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (5, 6) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (6, 7) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (7, 8) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (8, 9) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (9, 10) is -109.15104350792 230s ****************************************************************** 230s *** Information on right sweep 0 of instruction 0: 230s *** Elapsed wall time = 0.63733 seconds 230s *** |--> S.join = 0.006036 seconds 230s *** |--> S.solve = 0.34284 seconds 230s *** |--> S.split = 0.010664 seconds 230s *** |--> Tensor update = 0.277347 seconds 230s *** |--> create = 0.031222 seconds 230s *** |--> destroy = 0.001735 seconds 230s *** |--> disk write = 0.022384 seconds 230s *** |--> disk read = 0.012579 seconds 230s *** |--> calc = 0.209391 seconds 230s *** Disk write bandwidth = 846.945276594401 MB/s 230s *** Disk read bandwidth = 1506.88032494013 MB/s 230s *** Minimum energy = -109.15104350792 230s *** Maximum discarded weight = 0 230s *** Energy difference with respect to previous leftright sweep = 109.15104350792 230s ****************************************************************** 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (10, 11) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (9, 10) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (8, 9) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (7, 8) is -109.15104350792 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (6, 7) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (5, 6) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (4, 5) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (3, 4) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (2, 3) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (1, 2) is -109.15104350792 231s ****************************************************************** 231s *** Information on left sweep 1 of instruction 0: 231s *** Elapsed wall time = 0.506837 seconds 231s *** |--> S.join = 0.004834 seconds 231s *** |--> S.solve = 0.332085 seconds 231s *** |--> S.split = 0.009709 seconds 231s *** |--> Tensor update = 0.159587 seconds 231s *** |--> create = 0.030989 seconds 231s *** |--> destroy = 0.001689 seconds 231s *** |--> disk write = 0.021629 seconds 231s *** |--> disk read = 0.012063 seconds 231s *** |--> calc = 0.093183 seconds 231s *** Disk write bandwidth = 876.371889935821 MB/s 231s *** Disk read bandwidth = 1571.58443764313 MB/s 231s *** Minimum energy = -109.15104350792 231s *** Maximum discarded weight = 0 231s ****************************************************************** 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (0, 1) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (1, 2) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (2, 3) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (3, 4) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (4, 5) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (5, 6) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (6, 7) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (7, 8) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (8, 9) is -109.15104350792 231s Stats: nIt(DAVIDSON) = 1 231s Energy at sites (9, 10) is -109.15104350792 231s ****************************************************************** 231s *** Information on right sweep 1 of instruction 0: 231s *** Elapsed wall time = 0.624104 seconds 231s *** |--> S.join = 0.002055 seconds 231s *** |--> S.solve = 0.343386 seconds 231s *** |--> S.split = 0.009406 seconds 231s *** |--> Tensor update = 0.268777 seconds 231s *** |--> create = 0.032311 seconds 231s *** |--> destroy = 0.001828 seconds 231s *** |--> disk write = 0.02157 seconds 231s *** |--> disk read = 0.011682 seconds 231s *** |--> calc = 0.201356 seconds 231s *** Disk write bandwidth = 878.906957407931 MB/s 231s *** Disk read bandwidth = 1622.58582498047 MB/s 231s *** Minimum energy = -109.15104350792 231s *** Maximum discarded weight = 0 231s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 231s ****************************************************************** 231s *** Information on completed instruction 0: 231s *** The reduced virtual dimension DSU(2) = 500 231s *** The total number of reduced MPS variables = 42088 231s *** Minimum energy encountered during all instructions = -109.15104350792 231s *** Minimum energy encountered during the last sweep = -109.15104350792 231s *** Maximum discarded weight during the last sweep = 0 231s ****************************************************************** 232s Stats: nIt(DAVIDSON) = 6 232s Energy at sites (10, 11) is -109.151043507921 232s Stats: nIt(DAVIDSON) = 8 232s Energy at sites (9, 10) is -109.151043507923 232s Stats: nIt(DAVIDSON) = 9 232s Energy at sites (8, 9) is -109.151043507923 232s Stats: nIt(DAVIDSON) = 11 232s Energy at sites (7, 8) is -109.151043507924 232s Stats: nIt(DAVIDSON) = 14 232s Energy at sites (6, 7) is -109.151043507925 234s Stats: nIt(DAVIDSON) = 15 234s Energy at sites (5, 6) is -109.151043507928 235s Stats: nIt(DAVIDSON) = 8 235s Energy at sites (4, 5) is -109.151043507928 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (3, 4) is -109.151043507928 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (2, 3) is -109.151043507928 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (1, 2) is -109.151043507928 235s ****************************************************************** 235s *** Information on left sweep 0 of instruction 1: 235s *** Elapsed wall time = 3.676219 seconds 235s *** |--> S.join = 0.006039 seconds 235s *** |--> S.solve = 3.498274 seconds 235s *** |--> S.split = 0.009336 seconds 235s *** |--> Tensor update = 0.162185 seconds 235s *** |--> create = 0.030242 seconds 235s *** |--> destroy = 0.001866 seconds 235s *** |--> disk write = 0.022377 seconds 235s *** |--> disk read = 0.018077 seconds 235s *** |--> calc = 0.089584 seconds 235s *** Disk write bandwidth = 847.077249292661 MB/s 235s *** Disk read bandwidth = 1048.73723910434 MB/s 235s *** Minimum energy = -109.151043507928 235s *** Maximum discarded weight = 0 235s ****************************************************************** 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (0, 1) is -109.151043507928 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (1, 2) is -109.151043507928 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (2, 3) is -109.151043507928 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (3, 4) is -109.151043507928 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (4, 5) is -109.151043507928 236s Stats: nIt(DAVIDSON) = 1 236s Energy at sites (5, 6) is -109.151043507928 236s Stats: nIt(DAVIDSON) = 1 236s Energy at sites (6, 7) is -109.151043507928 236s Stats: nIt(DAVIDSON) = 1 236s Energy at sites (7, 8) is -109.151043507928 236s Stats: nIt(DAVIDSON) = 1 236s Energy at sites (8, 9) is -109.151043507928 236s Stats: nIt(DAVIDSON) = 1 236s Energy at sites (9, 10) is -109.151043507928 236s ****************************************************************** 236s *** Information on right sweep 0 of instruction 1: 236s *** Elapsed wall time = 0.620841 seconds 236s *** |--> S.join = 0.002249 seconds 236s *** |--> S.solve = 0.324924 seconds 236s *** |--> S.split = 0.008691 seconds 236s *** |--> Tensor update = 0.284441 seconds 236s *** |--> create = 0.029897 seconds 236s *** |--> destroy = 0.001722 seconds 236s *** |--> disk write = 0.022781 seconds 236s *** |--> disk read = 0.01195 seconds 236s *** |--> calc = 0.218052 seconds 236s *** Disk write bandwidth = 832.185728075548 MB/s 236s *** Disk read bandwidth = 1586.19645250392 MB/s 236s *** Minimum energy = -109.151043507928 236s *** Maximum discarded weight = 0 236s *** Energy difference with respect to previous leftright sweep = 7.63122898206348e-12 236s ****************************************************************** 236s *** Information on completed instruction 1: 236s *** The reduced virtual dimension DSU(2) = 1000 236s *** The total number of reduced MPS variables = 42088 236s *** Minimum energy encountered during all instructions = -109.151043507928 236s *** Minimum energy encountered during the last sweep = -109.151043507928 236s *** Maximum discarded weight during the last sweep = 0 236s ****************************************************************** 236s ******************************************** 236s *** 2-RDM and Correlations calculation *** 236s ******************************************** 236s N(N-1) = 90 236s Double trace of DMRG 2-RDM = 90 236s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507928 236s NOON of irrep Ag = [ 1.98871065825143 , 1.97536184211316 , 0.0098459463980149 , 0.00470488702116457 ]. 236s NOON of irrep B2g = [ 0.0697521690964337 ]. 236s NOON of irrep B3g = [ 0.0697521690962513 ]. 236s NOON of irrep B1u = [ 1.97776167361043 , 0.0233210616384671 , 0.00720720277876705 , 0.00159952876448463 ]. 236s NOON of irrep B2u = [ 1.93599143061579 ]. 236s NOON of irrep B3u = [ 1.93599143061561 ]. 237s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463574172385 , 1.33874716948771 , 1.37978704301906 , 1.20421796540549 , 0.251356533078048 , 0.251356533077555 , 1.04223029219804 , 1.36623614892977 , 1.2740426665511 , 0.225830087115909 , 0.240066869280686 , 0.24006686928118 ]. 237s Idistance(0) = 8.93660279504489 237s Idistance(1) = 11.6738931178246 237s Idistance(2) = 19.8477396707391 237s *************************************************** 237s *** Timing information 2-RDM and Correlations *** 237s *************************************************** 237s *** Elapsed wall time = 0.855239 seconds 237s *** |--> MPS gauge change = 0.007161 seconds 237s *** |--> Diagram calc = 0.20539 seconds 237s *** |--> Tensor update = 0.641246 seconds 237s *** |--> create = 0.109138 seconds 237s *** |--> destroy = 0.00479600000000001 seconds 237s *** |--> disk write = 0.061422 seconds 237s *** |--> disk read = 0.034452 seconds 237s *** |--> calc = 0.431272 seconds 237s *** Disk write bandwidth = 617.644588948305 MB/s 237s *** Disk read bandwidth = 1101.15424191289 MB/s 237s *************************************************** 237s Info on DMRG::operators rm call to system: 0 237s DMRGSCF::construct_gradient : Norm of the gradient = 5.68844972059711e-06 237s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 237s DMRGSCF::augmentedHessianNR : Norm of the update = 6.7149672758374e-05 237s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 237s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.72077844718367e-13 237s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15652118812934 -0.219388876162635 0.0628676880332909 237s 237s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 237s Copyright (C) 2013-2021 Sebastian Wouters 237s 237s This program is free software; you can redistribute it and/or modify 237s it under the terms of the GNU General Public License as published by 237s the Free Software Foundation; either version 2 of the License, or 237s (at your option) any later version. 237s 237s This program is distributed in the hope that it will be useful, 237s but WITHOUT ANY WARRANTY; without even the implied warranty of 237s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 237s GNU General Public License for more details. 237s 237s You should have received a copy of the GNU General Public License along 237s with this program; if not, write to the Free Software Foundation, Inc., 237s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 237s 237s Stats: nIt(DAVIDSON) = 8 237s Energy at sites (10, 11) is -101.454626798655 237s Stats: nIt(DAVIDSON) = 12 237s Energy at sites (9, 10) is -102.458370517514 237s Stats: nIt(DAVIDSON) = 11 237s Energy at sites (8, 9) is -103.676946466007 237s Stats: nIt(DAVIDSON) = 14 237s Energy at sites (7, 8) is -105.371550343387 238s Stats: nIt(DAVIDSON) = 27 238s Energy at sites (6, 7) is -107.470901901766 243s Stats: nIt(DAVIDSON) = 36 243s Energy at sites (5, 6) is -109.151032059375 244s Stats: nIt(DAVIDSON) = 11 244s Energy at sites (4, 5) is -109.151043508011 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (3, 4) is -109.151043508011 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (2, 3) is -109.151043508011 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (1, 2) is -109.151043508011 244s ****************************************************************** 244s *** Information on left sweep 0 of instruction 0: 244s *** Elapsed wall time = 7.461672 seconds 244s *** |--> S.join = 0.001718 seconds 244s *** |--> S.solve = 7.287456 seconds 244s *** |--> S.split = 0.009087 seconds 244s *** |--> Tensor update = 0.162869 seconds 244s *** |--> create = 0.02983 seconds 244s *** |--> destroy = 0.002113 seconds 244s *** |--> disk write = 0.024444 seconds 244s *** |--> disk read = 0.011322 seconds 244s *** |--> calc = 0.095131 seconds 244s *** Disk write bandwidth = 775.447864810255 MB/s 244s *** Disk read bandwidth = 1674.4411827671 MB/s 244s *** Minimum energy = -109.151043508011 244s *** Maximum discarded weight = 0 244s ****************************************************************** 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (0, 1) is -109.151043508011 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (1, 2) is -109.151043508011 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (2, 3) is -109.151043508011 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (3, 4) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (4, 5) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (5, 6) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (6, 7) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (7, 8) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (8, 9) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (9, 10) is -109.151043508011 245s ****************************************************************** 245s *** Information on right sweep 0 of instruction 0: 245s *** Elapsed wall time = 0.633556 seconds 245s *** |--> S.join = 0.006694 seconds 245s *** |--> S.solve = 0.343981 seconds 245s *** |--> S.split = 0.010413 seconds 245s *** |--> Tensor update = 0.271746 seconds 245s *** |--> create = 0.0304 seconds 245s *** |--> destroy = 0.001685 seconds 245s *** |--> disk write = 0.023936 seconds 245s *** |--> disk read = 0.013077 seconds 245s *** |--> calc = 0.202614 seconds 245s *** Disk write bandwidth = 792.02970718955 MB/s 245s *** Disk read bandwidth = 1449.49511412571 MB/s 245s *** Minimum energy = -109.151043508011 245s *** Maximum discarded weight = 0 245s *** Energy difference with respect to previous leftright sweep = 109.151043508011 245s ****************************************************************** 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (10, 11) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (9, 10) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (8, 9) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (7, 8) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (6, 7) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (5, 6) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (4, 5) is -109.151043508011 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (3, 4) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (2, 3) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (1, 2) is -109.151043508011 246s ****************************************************************** 246s *** Information on left sweep 1 of instruction 0: 246s *** Elapsed wall time = 0.506372 seconds 246s *** |--> S.join = 0.003715 seconds 246s *** |--> S.solve = 0.329182 seconds 246s *** |--> S.split = 0.010394 seconds 246s *** |--> Tensor update = 0.162346 seconds 246s *** |--> create = 0.029405 seconds 246s *** |--> destroy = 0.001714 seconds 246s *** |--> disk write = 0.024342 seconds 246s *** |--> disk read = 0.011831 seconds 246s *** |--> calc = 0.095016 seconds 246s *** Disk write bandwidth = 778.697214995557 MB/s 246s *** Disk read bandwidth = 1602.40242340369 MB/s 246s *** Minimum energy = -109.151043508011 246s *** Maximum discarded weight = 0 246s ****************************************************************** 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (0, 1) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (1, 2) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (2, 3) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (3, 4) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (4, 5) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (5, 6) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (6, 7) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (7, 8) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (8, 9) is -109.151043508011 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (9, 10) is -109.151043508011 246s ****************************************************************** 246s *** Information on right sweep 1 of instruction 0: 246s *** Elapsed wall time = 0.615216 seconds 246s *** |--> S.join = 0.011066 seconds 246s *** |--> S.solve = 0.320366 seconds 246s *** |--> S.split = 0.009179 seconds 246s *** |--> Tensor update = 0.274101 seconds 246s *** |--> create = 0.02994 seconds 246s *** |--> destroy = 0.001864 seconds 246s *** |--> disk write = 0.021303 seconds 246s *** |--> disk read = 0.013183 seconds 246s *** |--> calc = 0.207785 seconds 246s *** Disk write bandwidth = 889.922690291934 MB/s 246s *** Disk read bandwidth = 1437.84021902616 MB/s 246s *** Minimum energy = -109.151043508011 246s *** Maximum discarded weight = 0 246s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 246s ****************************************************************** 246s *** Information on completed instruction 0: 246s *** The reduced virtual dimension DSU(2) = 500 246s *** The total number of reduced MPS variables = 42088 246s *** Minimum energy encountered during all instructions = -109.151043508011 246s *** Minimum energy encountered during the last sweep = -109.151043508011 246s *** Maximum discarded weight during the last sweep = 0 246s ****************************************************************** 246s Stats: nIt(DAVIDSON) = 6 246s Energy at sites (10, 11) is -109.151043508013 246s Stats: nIt(DAVIDSON) = 8 246s Energy at sites (9, 10) is -109.151043508014 246s Stats: nIt(DAVIDSON) = 9 246s Energy at sites (8, 9) is -109.151043508015 246s Stats: nIt(DAVIDSON) = 10 246s Energy at sites (7, 8) is -109.151043508015 247s Stats: nIt(DAVIDSON) = 14 247s Energy at sites (6, 7) is -109.151043508017 249s Stats: nIt(DAVIDSON) = 15 249s Energy at sites (5, 6) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 9 250s Energy at sites (4, 5) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (3, 4) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (2, 3) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (1, 2) is -109.15104350802 250s ****************************************************************** 250s *** Information on left sweep 0 of instruction 1: 250s *** Elapsed wall time = 3.704847 seconds 250s *** |--> S.join = 0.002592 seconds 250s *** |--> S.solve = 3.538974 seconds 250s *** |--> S.split = 0.009255 seconds 250s *** |--> Tensor update = 0.15381 seconds 250s *** |--> create = 0.029774 seconds 250s *** |--> destroy = 0.00207 seconds 250s *** |--> disk write = 0.021604 seconds 250s *** |--> disk read = 0.0109 seconds 250s *** |--> calc = 0.089441 seconds 250s *** Disk write bandwidth = 877.386021450744 MB/s 250s *** Disk read bandwidth = 1739.2681716779 MB/s 250s *** Minimum energy = -109.15104350802 250s *** Maximum discarded weight = 0 250s ****************************************************************** 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (0, 1) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (1, 2) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (2, 3) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (3, 4) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (4, 5) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (5, 6) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (6, 7) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (7, 8) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (8, 9) is -109.15104350802 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (9, 10) is -109.15104350802 250s ****************************************************************** 250s *** Information on right sweep 0 of instruction 1: 250s *** Elapsed wall time = 0.610603 seconds 250s *** |--> S.join = 0.002568 seconds 250s *** |--> S.solve = 0.32802 seconds 250s *** |--> S.split = 0.009387 seconds 250s *** |--> Tensor update = 0.270008 seconds 250s *** |--> create = 0.032341 seconds 250s *** |--> destroy = 0.001994 seconds 250s *** |--> disk write = 0.022229 seconds 250s *** |--> disk read = 0.011518 seconds 250s *** |--> calc = 0.201892 seconds 250s *** Disk write bandwidth = 852.850918677811 MB/s 250s *** Disk read bandwidth = 1645.6891480658 MB/s 250s *** Minimum energy = -109.15104350802 250s *** Maximum discarded weight = 0 250s *** Energy difference with respect to previous leftright sweep = 8.85336248757085e-12 250s ****************************************************************** 250s *** Information on completed instruction 1: 250s *** The reduced virtual dimension DSU(2) = 1000 250s *** The total number of reduced MPS variables = 42088 250s *** Minimum energy encountered during all instructions = -109.15104350802 250s *** Minimum energy encountered during the last sweep = -109.15104350802 250s *** Maximum discarded weight during the last sweep = 0 250s ****************************************************************** 250s ******************************************** 250s *** 2-RDM and Correlations calculation *** 250s ******************************************** 251s N(N-1) = 90 251s Double trace of DMRG 2-RDM = 90 251s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 251s NOON of irrep Ag = [ 1.988710633785 , 1.97536197401627 , 0.00984591805880597 , 0.00470461475346665 ]. 251s NOON of irrep B2g = [ 0.0697523241481913 ]. 251s NOON of irrep B3g = [ 0.0697523241474558 ]. 251s NOON of irrep B1u = [ 1.97776169857848 , 0.023321132103487 , 0.0072071689546054 , 0.0015995695626036 ]. 251s NOON of irrep B2u = [ 1.93599132094611 ]. 251s NOON of irrep B3u = [ 1.93599132094553 ]. 251s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463516796468 , 1.33874705556806 , 1.37978702360788 , 1.20421770572892 , 0.251356881087353 , 0.2513568810856 , 1.04222966574642 , 1.36623614380352 , 1.27404306148561 , 0.225830090193466 , 0.240067136771339 , 0.240067136772837 ]. 251s Idistance(0) = 8.93660304620498 251s Idistance(1) = 11.6738934031486 251s Idistance(2) = 19.8477356000731 251s *************************************************** 251s *** Timing information 2-RDM and Correlations *** 251s *************************************************** 251s *** Elapsed wall time = 0.754136 seconds 251s *** |--> MPS gauge change = 0.009408 seconds 251s *** |--> Diagram calc = 0.205331 seconds 251s *** |--> Tensor update = 0.537973 seconds 251s *** |--> create = 0.065927 seconds 251s *** |--> destroy = 0.004373 seconds 251s *** |--> disk write = 0.051146 seconds 251s *** |--> disk read = 0.031235 seconds 251s *** |--> calc = 0.385136 seconds 251s *** Disk write bandwidth = 741.738668564166 MB/s 251s *** Disk read bandwidth = 1214.56590178911 MB/s 251s *************************************************** 251s Info on DMRG::operators rm call to system: 0 251s DMRGSCF::construct_gradient : Norm of the gradient = 2.28555753235557e-07 251s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 251s DMRGSCF::augmentedHessianNR : Norm of the update = 6.86945234148164e-07 251s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 251s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.31374310917127e-13 251s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.03309898822442 -0.0371251060821458 0.0055775563244638 -0.00155143846673912 251s 251s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 251s Copyright (C) 2013-2021 Sebastian Wouters 251s 251s This program is free software; you can redistribute it and/or modify 251s it under the terms of the GNU General Public License as published by 251s the Free Software Foundation; either version 2 of the License, or 251s (at your option) any later version. 251s 251s This program is distributed in the hope that it will be useful, 251s but WITHOUT ANY WARRANTY; without even the implied warranty of 251s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 251s GNU General Public License for more details. 251s 251s You should have received a copy of the GNU General Public License along 251s with this program; if not, write to the Free Software Foundation, Inc., 251s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 251s 252s Stats: nIt(DAVIDSON) = 7 252s Energy at sites (10, 11) is -101.052652103666 252s Stats: nIt(DAVIDSON) = 17 252s Energy at sites (9, 10) is -101.132739644357 252s Stats: nIt(DAVIDSON) = 22 252s Energy at sites (8, 9) is -103.385418332104 252s Stats: nIt(DAVIDSON) = 21 252s Energy at sites (7, 8) is -105.538688534189 253s Stats: nIt(DAVIDSON) = 28 253s Energy at sites (6, 7) is -107.619723320802 257s Stats: nIt(DAVIDSON) = 32 257s Energy at sites (5, 6) is -109.151036352367 258s Stats: nIt(DAVIDSON) = 10 258s Energy at sites (4, 5) is -109.151043508 258s Stats: nIt(DAVIDSON) = 1 258s Energy at sites (3, 4) is -109.151043508 258s Stats: nIt(DAVIDSON) = 1 258s Energy at sites (2, 3) is -109.151043508 258s Stats: nIt(DAVIDSON) = 1 258s Energy at sites (1, 2) is -109.151043508 258s ****************************************************************** 258s *** Information on left sweep 0 of instruction 0: 258s *** Elapsed wall time = 6.812134 seconds 258s *** |--> S.join = 0.00504 seconds 258s *** |--> S.solve = 6.632832 seconds 258s *** |--> S.split = 0.008989 seconds 258s *** |--> Tensor update = 0.164672 seconds 258s *** |--> create = 0.031532 seconds 258s *** |--> destroy = 0.003838 seconds 258s *** |--> disk write = 0.022956 seconds 258s *** |--> disk read = 0.013131 seconds 258s *** |--> calc = 0.093181 seconds 258s *** Disk write bandwidth = 825.712127871662 MB/s 258s *** Disk read bandwidth = 1443.76080049418 MB/s 258s *** Minimum energy = -109.151043508 258s *** Maximum discarded weight = 0 258s ****************************************************************** 258s Stats: nIt(DAVIDSON) = 1 258s Energy at sites (0, 1) is -109.151043508 258s Stats: nIt(DAVIDSON) = 1 258s Energy at sites (1, 2) is -109.151043508 258s Stats: nIt(DAVIDSON) = 1 258s Energy at sites (2, 3) is -109.151043508 258s Stats: nIt(DAVIDSON) = 1 258s Energy at sites (3, 4) is -109.151043508 258s Stats: nIt(DAVIDSON) = 1 258s Energy at sites (4, 5) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (5, 6) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (6, 7) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (7, 8) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (8, 9) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (9, 10) is -109.151043508 259s ****************************************************************** 259s *** Information on right sweep 0 of instruction 0: 259s *** Elapsed wall time = 0.603548 seconds 259s *** |--> S.join = 0.005802 seconds 259s *** |--> S.solve = 0.31949 seconds 259s *** |--> S.split = 0.009229 seconds 259s *** |--> Tensor update = 0.268522 seconds 259s *** |--> create = 0.030683 seconds 259s *** |--> destroy = 0.001944 seconds 259s *** |--> disk write = 0.021255 seconds 259s *** |--> disk read = 0.012374 seconds 259s *** |--> calc = 0.202237 seconds 259s *** Disk write bandwidth = 891.932395732254 MB/s 259s *** Disk read bandwidth = 1531.84480422029 MB/s 259s *** Minimum energy = -109.151043508 259s *** Maximum discarded weight = 0 259s *** Energy difference with respect to previous leftright sweep = 109.151043508 259s ****************************************************************** 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (10, 11) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (9, 10) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (8, 9) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (7, 8) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (6, 7) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (5, 6) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (4, 5) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (3, 4) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (2, 3) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (1, 2) is -109.151043508 259s ****************************************************************** 259s *** Information on left sweep 1 of instruction 0: 259s *** Elapsed wall time = 0.577045 seconds 259s *** |--> S.join = 0.006209 seconds 259s *** |--> S.solve = 0.374524 seconds 259s *** |--> S.split = 0.012946 seconds 259s *** |--> Tensor update = 0.182964 seconds 259s *** |--> create = 0.0321 seconds 259s *** |--> destroy = 0.002019 seconds 259s *** |--> disk write = 0.026696 seconds 259s *** |--> disk read = 0.011848 seconds 259s *** |--> calc = 0.11026 seconds 259s *** Disk write bandwidth = 710.033248704745 MB/s 259s *** Disk read bandwidth = 1600.10323018983 MB/s 259s *** Minimum energy = -109.151043508 259s *** Maximum discarded weight = 0 259s ****************************************************************** 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (0, 1) is -109.151043508 259s Stats: nIt(DAVIDSON) = 1 259s Energy at sites (1, 2) is -109.151043508 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (2, 3) is -109.151043508 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (3, 4) is -109.151043508 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (4, 5) is -109.151043508 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (5, 6) is -109.151043508 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (6, 7) is -109.151043508 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (7, 8) is -109.151043508 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (8, 9) is -109.151043508 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (9, 10) is -109.151043508 260s ****************************************************************** 260s *** Information on right sweep 1 of instruction 0: 260s *** Elapsed wall time = 0.638668 seconds 260s *** |--> S.join = 0.005906 seconds 260s *** |--> S.solve = 0.341521 seconds 260s *** |--> S.split = 0.010126 seconds 260s *** |--> Tensor update = 0.280856 seconds 260s *** |--> create = 0.031173 seconds 260s *** |--> destroy = 0.001784 seconds 260s *** |--> disk write = 0.022393 seconds 260s *** |--> disk read = 0.012218 seconds 260s *** |--> calc = 0.213255 seconds 260s *** Disk write bandwidth = 846.604879707456 MB/s 260s *** Disk read bandwidth = 1551.40347089719 MB/s 260s *** Minimum energy = -109.151043508 260s *** Maximum discarded weight = 0 260s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 260s ****************************************************************** 260s *** Information on completed instruction 0: 260s *** The reduced virtual dimension DSU(2) = 500 260s *** The total number of reduced MPS variables = 42088 260s *** Minimum energy encountered during all instructions = -109.151043508 260s *** Minimum energy encountered during the last sweep = -109.151043508 260s *** Maximum discarded weight during the last sweep = 0 260s ****************************************************************** 260s Stats: nIt(DAVIDSON) = 6 260s Energy at sites (10, 11) is -109.151043508004 260s Stats: nIt(DAVIDSON) = 9 260s Energy at sites (9, 10) is -109.151043508012 260s Stats: nIt(DAVIDSON) = 9 260s Energy at sites (8, 9) is -109.151043508013 260s Stats: nIt(DAVIDSON) = 11 260s Energy at sites (7, 8) is -109.151043508014 261s Stats: nIt(DAVIDSON) = 15 261s Energy at sites (6, 7) is -109.151043508016 263s Stats: nIt(DAVIDSON) = 16 263s Energy at sites (5, 6) is -109.15104350802 264s Stats: nIt(DAVIDSON) = 9 264s Energy at sites (4, 5) is -109.15104350802 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (3, 4) is -109.15104350802 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (2, 3) is -109.15104350802 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (1, 2) is -109.15104350802 264s ****************************************************************** 264s *** Information on left sweep 0 of instruction 1: 264s *** Elapsed wall time = 3.869107 seconds 264s *** |--> S.join = 0.001724 seconds 264s *** |--> S.solve = 3.697082 seconds 264s *** |--> S.split = 0.008877 seconds 264s *** |--> Tensor update = 0.160974 seconds 264s *** |--> create = 0.02998 seconds 264s *** |--> destroy = 0.001857 seconds 264s *** |--> disk write = 0.022737 seconds 264s *** |--> disk read = 0.012234 seconds 264s *** |--> calc = 0.094132 seconds 264s *** Disk write bandwidth = 833.665285984161 MB/s 264s *** Disk read bandwidth = 1549.61771058436 MB/s 264s *** Minimum energy = -109.15104350802 264s *** Maximum discarded weight = 0 264s ****************************************************************** 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (0, 1) is -109.15104350802 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (1, 2) is -109.15104350802 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (2, 3) is -109.15104350802 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (3, 4) is -109.15104350802 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (4, 5) is -109.15104350802 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (5, 6) is -109.15104350802 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (6, 7) is -109.15104350802 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (7, 8) is -109.15104350802 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (8, 9) is -109.15104350802 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (9, 10) is -109.15104350802 265s ****************************************************************** 265s *** Information on right sweep 0 of instruction 1: 265s *** Elapsed wall time = 0.585115 seconds 265s *** |--> S.join = 0.001808 seconds 265s *** |--> S.solve = 0.314759 seconds 265s *** |--> S.split = 0.008664 seconds 265s *** |--> Tensor update = 0.259478 seconds 265s *** |--> create = 0.029321 seconds 265s *** |--> destroy = 0.001875 seconds 265s *** |--> disk write = 0.02105 seconds 265s *** |--> disk read = 0.011301 seconds 265s *** |--> calc = 0.19591 seconds 265s *** Disk write bandwidth = 900.618673220383 MB/s 265s *** Disk read bandwidth = 1677.28940867373 MB/s 265s *** Minimum energy = -109.15104350802 265s *** Maximum discarded weight = 0 265s *** Energy difference with respect to previous leftright sweep = 2.03357330974541e-11 265s ****************************************************************** 265s *** Information on completed instruction 1: 265s *** The reduced virtual dimension DSU(2) = 1000 265s *** The total number of reduced MPS variables = 42088 265s *** Minimum energy encountered during all instructions = -109.15104350802 265s *** Minimum energy encountered during the last sweep = -109.15104350802 265s *** Maximum discarded weight during the last sweep = 0 265s ****************************************************************** 265s ******************************************** 265s *** 2-RDM and Correlations calculation *** 265s ******************************************** 265s N(N-1) = 90 265s Double trace of DMRG 2-RDM = 90.0000000000001 265s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 265s NOON of irrep Ag = [ 1.98871063377091 , 1.97536197527562 , 0.00984591692818116 , 0.00470461413364864 ]. 265s NOON of irrep B2g = [ 0.0697523321334763 ]. 265s NOON of irrep B3g = [ 0.0697523321332374 ]. 265s NOON of irrep B1u = [ 1.97776169565934 , 0.0233211325431372 , 0.00720716795432789 , 0.00159956992584606 ]. 265s NOON of irrep B2u = [ 1.93599131477123 ]. 265s NOON of irrep B3u = [ 1.93599131477106 ]. 265s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0746351540045 , 1.33874705902861 , 1.37978702528729 , 1.20421769503172 , 0.2513569010092 , 0.251356901008658 , 1.04222964913414 , 1.36623614192709 , 1.27404307208528 , 0.225830095467663 , 0.240067153535965 , 0.24006715353639 ]. 265s Idistance(0) = 8.93660306719016 265s Idistance(1) = 11.6738934675357 265s Idistance(2) = 19.8477358227493 265s *************************************************** 265s *** Timing information 2-RDM and Correlations *** 265s *************************************************** 265s *** Elapsed wall time = 0.719738 seconds 265s *** |--> MPS gauge change = 0.0067 seconds 265s *** |--> Diagram calc = 0.204144 seconds 265s *** |--> Tensor update = 0.507633 seconds 265s *** |--> create = 0.065493 seconds 265s *** |--> destroy = 0.004465 seconds 265s *** |--> disk write = 0.04588 seconds 265s *** |--> disk read = 0.026966 seconds 265s *** |--> calc = 0.364697 seconds 265s *** Disk write bandwidth = 826.873712780794 MB/s 265s *** Disk read bandwidth = 1406.84439451097 MB/s 265s *************************************************** 265s Info on DMRG::operators rm call to system: 0 265s DMRGSCF::construct_gradient : Norm of the gradient = 5.0278554726965e-08 265s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 20 Davidson iterations. 265s DMRGSCF::augmentedHessianNR : Norm of the update = 1.07187194211372e-07 265s No file /tmp/CheMPS2_eri_temp.h5 found. 265s 265s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 265s Copyright (C) 2013-2021 Sebastian Wouters 265s 265s This program is free software; you can redistribute it and/or modify 265s it under the terms of the GNU General Public License as published by 265s the Free Software Foundation; either version 2 of the License, or 265s (at your option) any later version. 265s 265s This program is distributed in the hope that it will be useful, 265s but WITHOUT ANY WARRANTY; without even the implied warranty of 265s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 265s GNU General Public License for more details. 265s 265s You should have received a copy of the GNU General Public License along 265s with this program; if not, write to the Free Software Foundation, Inc., 265s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 265s 266s Stats: nIt(DAVIDSON) = 8 266s Energy at sites (10, 11) is -101.390458547978 266s Stats: nIt(DAVIDSON) = 11 266s Energy at sites (9, 10) is -101.896332461395 266s Stats: nIt(DAVIDSON) = 21 266s Energy at sites (8, 9) is -102.987252107598 266s Stats: nIt(DAVIDSON) = 23 266s Energy at sites (7, 8) is -105.018393455897 267s Stats: nIt(DAVIDSON) = 27 267s Energy at sites (6, 7) is -107.536549243088 271s Stats: nIt(DAVIDSON) = 32 271s Energy at sites (5, 6) is -109.151032822328 272s Stats: nIt(DAVIDSON) = 11 272s Energy at sites (4, 5) is -109.151043508005 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (3, 4) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (2, 3) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (1, 2) is -109.151043508005 273s ****************************************************************** 273s *** Information on left sweep 0 of instruction 0: 273s *** Elapsed wall time = 6.963526 seconds 273s *** |--> S.join = 0.01196 seconds 273s *** |--> S.solve = 6.784586 seconds 273s *** |--> S.split = 0.009059 seconds 273s *** |--> Tensor update = 0.157541 seconds 273s *** |--> create = 0.02956 seconds 273s *** |--> destroy = 0.001722 seconds 273s *** |--> disk write = 0.022123 seconds 273s *** |--> disk read = 0.01127 seconds 273s *** |--> calc = 0.09283 seconds 273s *** Disk write bandwidth = 856.802766687243 MB/s 273s *** Disk read bandwidth = 1682.1670870709 MB/s 273s *** Minimum energy = -109.151043508005 273s *** Maximum discarded weight = 0 273s ****************************************************************** 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (0, 1) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (1, 2) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (2, 3) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (3, 4) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (4, 5) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (5, 6) is -109.151043508004 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (6, 7) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (7, 8) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (8, 9) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (9, 10) is -109.151043508005 273s ****************************************************************** 273s *** Information on right sweep 0 of instruction 0: 273s *** Elapsed wall time = 0.659592 seconds 273s *** |--> S.join = 0.001826 seconds 273s *** |--> S.solve = 0.371096 seconds 273s *** |--> S.split = 0.009852 seconds 273s *** |--> Tensor update = 0.276251 seconds 273s *** |--> create = 0.030252 seconds 273s *** |--> destroy = 0.00222 seconds 273s *** |--> disk write = 0.023134 seconds 273s *** |--> disk read = 0.013197 seconds 273s *** |--> calc = 0.207424 seconds 273s *** Disk write bandwidth = 819.487467419774 MB/s 273s *** Disk read bandwidth = 1436.31489031006 MB/s 273s *** Minimum energy = -109.151043508005 273s *** Maximum discarded weight = 0 273s *** Energy difference with respect to previous leftright sweep = 109.151043508005 273s ****************************************************************** 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (10, 11) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (9, 10) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (8, 9) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (7, 8) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (6, 7) is -109.151043508005 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (5, 6) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (4, 5) is -109.151043508004 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (3, 4) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (2, 3) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (1, 2) is -109.151043508005 274s ****************************************************************** 274s *** Information on left sweep 1 of instruction 0: 274s *** Elapsed wall time = 0.51824 seconds 274s *** |--> S.join = 0.003492 seconds 274s *** |--> S.solve = 0.332945 seconds 274s *** |--> S.split = 0.018904 seconds 274s *** |--> Tensor update = 0.162743 seconds 274s *** |--> create = 0.030286 seconds 274s *** |--> destroy = 0.002424 seconds 274s *** |--> disk write = 0.023876 seconds 274s *** |--> disk read = 0.013143 seconds 274s *** |--> calc = 0.092996 seconds 274s *** Disk write bandwidth = 793.895443433652 MB/s 274s *** Disk read bandwidth = 1442.4425984394 MB/s 274s *** Minimum energy = -109.151043508005 274s *** Maximum discarded weight = 0 274s ****************************************************************** 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (0, 1) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (1, 2) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (2, 3) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (3, 4) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (4, 5) is -109.151043508004 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (5, 6) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (6, 7) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (7, 8) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (8, 9) is -109.151043508005 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (9, 10) is -109.151043508005 274s ****************************************************************** 274s *** Information on right sweep 1 of instruction 0: 274s *** Elapsed wall time = 0.623316 seconds 274s *** |--> S.join = 0.003123 seconds 274s *** |--> S.solve = 0.327993 seconds 274s *** |--> S.split = 0.010003 seconds 274s *** |--> Tensor update = 0.282063 seconds 274s *** |--> create = 0.033906 seconds 274s *** |--> destroy = 0.002072 seconds 274s *** |--> disk write = 0.021767 seconds 274s *** |--> disk read = 0.011988 seconds 274s *** |--> calc = 0.212293 seconds 274s *** Disk write bandwidth = 870.952500174074 MB/s 274s *** Disk read bandwidth = 1581.16846908758 MB/s 274s *** Minimum energy = -109.151043508005 274s *** Maximum discarded weight = 0 274s *** Energy difference with respect to previous leftright sweep = 0 274s ****************************************************************** 274s *** Information on completed instruction 0: 274s *** The reduced virtual dimension DSU(2) = 500 274s *** The total number of reduced MPS variables = 42088 274s *** Minimum energy encountered during all instructions = -109.151043508005 274s *** Minimum energy encountered during the last sweep = -109.151043508005 274s *** Maximum discarded weight during the last sweep = 0 274s ****************************************************************** 274s Stats: nIt(DAVIDSON) = 6 274s Energy at sites (10, 11) is -109.151043508007 274s Stats: nIt(DAVIDSON) = 8 274s Energy at sites (9, 10) is -109.15104350801 274s Stats: nIt(DAVIDSON) = 9 274s Energy at sites (8, 9) is -109.151043508011 275s Stats: nIt(DAVIDSON) = 10 275s Energy at sites (7, 8) is -109.151043508012 275s Stats: nIt(DAVIDSON) = 15 275s Energy at sites (6, 7) is -109.151043508015 277s Stats: nIt(DAVIDSON) = 15 277s Energy at sites (5, 6) is -109.15104350802 278s Stats: nIt(DAVIDSON) = 9 278s Energy at sites (4, 5) is -109.15104350802 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (3, 4) is -109.15104350802 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (2, 3) is -109.15104350802 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (1, 2) is -109.15104350802 278s ****************************************************************** 278s *** Information on left sweep 0 of instruction 1: 278s *** Elapsed wall time = 4.01018 seconds 278s *** |--> S.join = 0.013264 seconds 278s *** |--> S.solve = 3.784698 seconds 278s *** |--> S.split = 0.020079 seconds 278s *** |--> Tensor update = 0.191759 seconds 278s *** |--> create = 0.032579 seconds 278s *** |--> destroy = 0.002935 seconds 278s *** |--> disk write = 0.025803 seconds 278s *** |--> disk read = 0.014013 seconds 278s *** |--> calc = 0.116387 seconds 278s *** Disk write bandwidth = 734.606348386694 MB/s 278s *** Disk read bandwidth = 1352.88825171548 MB/s 278s *** Minimum energy = -109.15104350802 278s *** Maximum discarded weight = 0 278s ****************************************************************** 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (0, 1) is -109.15104350802 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (1, 2) is -109.15104350802 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (2, 3) is -109.15104350802 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (3, 4) is -109.15104350802 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (4, 5) is -109.15104350802 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (5, 6) is -109.15104350802 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (6, 7) is -109.15104350802 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (7, 8) is -109.15104350802 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (8, 9) is -109.15104350802 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (9, 10) is -109.15104350802 279s ****************************************************************** 279s *** Information on right sweep 0 of instruction 1: 279s *** Elapsed wall time = 0.705065 seconds 279s *** |--> S.join = 0.007654 seconds 279s *** |--> S.solve = 0.381193 seconds 279s *** |--> S.split = 0.010489 seconds 279s *** |--> Tensor update = 0.305195 seconds 279s *** |--> create = 0.033223 seconds 279s *** |--> destroy = 0.003643 seconds 279s *** |--> disk write = 0.026022 seconds 279s *** |--> disk read = 0.013493 seconds 279s *** |--> calc = 0.228778 seconds 279s *** Disk write bandwidth = 728.53827804508 MB/s 279s *** Disk read bandwidth = 1404.80601848528 MB/s 279s *** Minimum energy = -109.15104350802 279s *** Maximum discarded weight = 0 279s *** Energy difference with respect to previous leftright sweep = 1.5404566511279e-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 = -109.15104350802 279s *** Minimum energy encountered during the last sweep = -109.15104350802 279s *** Maximum discarded weight during the last sweep = 0 279s ****************************************************************** 279s **************************************************** 279s *** 2-RDM, 3-RDM, and Correlations calculation *** 279s **************************************************** 280s N(N-1) = 90 280s Double trace of DMRG 2-RDM = 90 280s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 280s NOON of irrep Ag = [ 1.98871063377081 , 1.97536197527602 , 0.00984591692823398 , 0.00470461413364576 ]. 280s NOON of irrep B2g = [ 0.0697523321353938 ]. 280s NOON of irrep B3g = [ 0.0697523321351536 ]. 280s NOON of irrep B1u = [ 1.97776169565931 , 0.0233211325429312 , 0.00720716795438751 , 0.00159956992585982 ]. 280s NOON of irrep B2u = [ 1.93599131476922 ]. 280s NOON of irrep B3u = [ 1.93599131476905 ]. 281s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463515400427 , 1.33874705902847 , 1.3797870252873 , 1.20421769503257 , 0.251356901014648 , 0.251356901014104 , 1.04222964913506 , 1.36623614192706 , 1.27404307208491 , 0.225830095466711 , 0.240067153541699 , 0.24006715354212 ]. 281s Idistance(0) = 8.93660306721952 281s Idistance(1) = 11.6738934675722 281s Idistance(2) = 19.847735822769 281s N(N-1)(N-2) = 720 281s Triple trace of DMRG 3-RDM = 719.999999999999 281s *********************************************************** 281s *** Timing information 2-RDM, 3-RDM, and Correlations *** 281s *********************************************************** 281s *** Elapsed wall time = 2.148213 seconds 281s *** |--> MPS gauge change = 0.005902 seconds 281s *** |--> Diagram calc = 0.613678 seconds 281s *** |--> Tensor update = 1.523968 seconds 281s *** |--> create = 0.138917 seconds 281s *** |--> destroy = 0.012545 seconds 281s *** |--> disk write = 0.067643 seconds 281s *** |--> disk read = 0.033197 seconds 281s *** |--> calc = 1.272446 seconds 281s *** Disk write bandwidth = 560.840973084914 MB/s 281s *** Disk read bandwidth = 1142.78296058026 MB/s 281s *********************************************************** 285s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 3.656826 seconds. 285s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 289s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 3.841115 seconds. 289s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 293s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 3.645987 seconds. 293s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 296s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 3.508143 seconds. 296s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 299s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 3.373647 seconds. 299s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 303s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 3.4328 seconds. 303s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 306s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 3.319969 seconds. 306s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 310s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 3.337518 seconds. 310s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 313s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 3.275453 seconds. 313s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 316s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 3.244449 seconds. 316s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 319s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 3.2307 seconds. 319s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 323s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 3.262892 seconds. 323s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 323s DMRG::solve_fock : Accuracy = 0 324s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 326s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 3.320178 seconds. 326s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 326s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 328s DMRG::solve_fock : Accuracy = 5.55111512312578e-16 329s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 3.22312 seconds. 329s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 329s DMRG::solve_fock : Accuracy = 0 331s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 333s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 3.293491 seconds. 333s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 333s DMRG::solve_fock : Accuracy = 0 334s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 336s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 3.220998 seconds. 336s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 336s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 337s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 339s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 3.255976 seconds. 339s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 339s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 341s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 342s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 3.234926 seconds. 342s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 342s DMRG::solve_fock : Accuracy = 3.60822483003176e-16 344s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 346s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 3.254322 seconds. 346s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 346s DMRG::solve_fock : Accuracy = 5.27355936696949e-16 347s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 349s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 3.267011 seconds. 349s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 349s DMRG::solve_fock : Accuracy = 0 351s DMRG::solve_fock : Accuracy = 8.32667268468867e-17 352s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 3.417695 seconds. 352s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 352s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 354s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 355s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 3.218869 seconds. 355s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 356s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 357s DMRG::solve_fock : Accuracy = 2.77555756156289e-16 359s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 3.262454 seconds. 359s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 359s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 360s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 362s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 3.279415 seconds. 362s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 362s Info on DMRG::operators rm call to system: 0 362s CASPT2 : Deviation from pseudocanonical = 3.11380864011716 362s No file /tmp/CheMPS2_eri_temp.h5 found. 362s CASPT2 : Deviation from pseudocanonical = 2.32002652546423e-15 362s CASPT2 : Old size V_SD space = 7826 363s CASPT2 : Wall time tensors = 0.251596 seconds 366s CASPT2 : New size V_SD space = 7766 366s CASPT2 : Wall time diag(ovlp) = 3.166287 seconds 366s CASPT2 : Solution algorithm = Davidson 366s CASPT2 : Minimum(diagonal) = 1.24525740091906 366s CASPT2 : Number of iterations = 13 366s CASPT2 : Residual norm = 3.55077204501152e-11 366s CASPT2 : Reference weight = 0.97137838603141 366s CASPT2 : Wall time solution = 0.138266 seconds 366s CASPT2 : E2 [DIAGONAL] = -0.116186995160174 366s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484097607 366s CASPT2 : E2 [VARIATIONAL] = -0.116979484097615 366s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992118 366s Info on system( rm CheMPS2_DIIS.h5 ) = 0 366s 366s autopkgtest [03:23:12]: test bintest: -----------------------] 367s autopkgtest [03:23:13]: test bintest: - - - - - - - - - - results - - - - - - - - - - 367s bintest PASS 367s autopkgtest [03:23:13]: @@@@@@@@@@@@@@@@@@@@ summary 367s libtest PASS 367s pytest PASS 367s bintest PASS