0s autopkgtest [19:21:53]: starting date and time: 2026-02-09 19:21:53+0000 0s autopkgtest [19:21:53]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [19:21:53]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.090x80lq/out --timeout-copy=6000 --needs-internet=try --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:cmake --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=cmake/4.2.3-1ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-cpu2-ram4-disk20-ppc64el --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@sto01-ppc64el-8.secgroup --name adt-resolute-ppc64el-chemps2-20260209-192153-juju-7f2275-prod-proposed-migration-environment-20-bed731ff-5d0b-4421-a20a-4ae15c0345d7 --image adt/ubuntu-resolute-ppc64el-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-autopkgtest-workers-ppc64el -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-ppc64el-chemps2-20260209-192153-juju-7f2275-prod-proposed-migration-environment-20-bed731ff-5d0b-4421-a20a-4ae15c0345d7 from image adt/ubuntu-resolute-ppc64el-server-20260209.img (UUID f7f31435-4cd1-4090-aa55-59cfefa097ca)... 105s autopkgtest [19:23:38]: testbed dpkg architecture: ppc64el 105s autopkgtest [19:23:38]: testbed apt version: 3.1.15 105s autopkgtest [19:23:38]: @@@@@@@@@@@@@@@@@@@@ test bed setup 106s autopkgtest [19:23:39]: testbed release detected to be: None 106s autopkgtest [19:23:39]: updating testbed package index (apt update) 107s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [124 kB] 107s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 107s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 107s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 107s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [1764 B] 107s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [29.4 kB] 107s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [1655 kB] 109s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [177 kB] 109s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main ppc64el Packages [244 kB] 109s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/universe ppc64el Packages [1541 kB] 112s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse ppc64el Packages [19.4 kB] 112s Fetched 3793 kB in 5s (730 kB/s) 113s Reading package lists... 113s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 113s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 113s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 113s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 114s Reading package lists... 114s Reading package lists... 114s Building dependency tree... 114s Reading state information... 114s Calculating upgrade... 115s The following packages will be upgraded: 115s cryptsetup-bin dracut-install iproute2 iptables libcryptsetup12 libip4tc2 115s libip6tc2 libxtables12 wget 115s 9 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 115s Need to get 3125 kB of archives. 115s After this operation, 78.8 kB of additional disk space will be used. 115s Get:1 http://ftpmaster.internal/ubuntu resolute/main ppc64el iptables ppc64el 1.8.11-2ubuntu3 [464 kB] 115s Get:2 http://ftpmaster.internal/ubuntu resolute/main ppc64el libip4tc2 ppc64el 1.8.11-2ubuntu3 [27.8 kB] 115s Get:3 http://ftpmaster.internal/ubuntu resolute/main ppc64el libip6tc2 ppc64el 1.8.11-2ubuntu3 [28.2 kB] 115s Get:4 http://ftpmaster.internal/ubuntu resolute/main ppc64el libxtables12 ppc64el 1.8.11-2ubuntu3 [41.2 kB] 115s Get:5 http://ftpmaster.internal/ubuntu resolute/main ppc64el iproute2 ppc64el 6.18.0-1ubuntu1 [1458 kB] 116s Get:6 http://ftpmaster.internal/ubuntu resolute/main ppc64el libcryptsetup12 ppc64el 2:2.8.0-1ubuntu3 [404 kB] 116s Get:7 http://ftpmaster.internal/ubuntu resolute/main ppc64el wget ppc64el 1.25.0-2ubuntu4 [401 kB] 116s Get:8 http://ftpmaster.internal/ubuntu resolute/main ppc64el cryptsetup-bin ppc64el 2:2.8.0-1ubuntu3 [250 kB] 116s Get:9 http://ftpmaster.internal/ubuntu resolute/main ppc64el dracut-install ppc64el 109-11ubuntu1 [51.3 kB] 117s dpkg-preconfigure: unable to re-open stdin: No such file or directory 117s Fetched 3125 kB in 2s (1736 kB/s) 118s (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 ... 122003 files and directories currently installed.) 118s Preparing to unpack .../0-iptables_1.8.11-2ubuntu3_ppc64el.deb ... 118s Unpacking iptables (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 118s Preparing to unpack .../1-libip4tc2_1.8.11-2ubuntu3_ppc64el.deb ... 118s Unpacking libip4tc2:ppc64el (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 118s Preparing to unpack .../2-libip6tc2_1.8.11-2ubuntu3_ppc64el.deb ... 118s Unpacking libip6tc2:ppc64el (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 118s Preparing to unpack .../3-libxtables12_1.8.11-2ubuntu3_ppc64el.deb ... 118s Unpacking libxtables12:ppc64el (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 118s Preparing to unpack .../4-iproute2_6.18.0-1ubuntu1_ppc64el.deb ... 118s Unpacking iproute2 (6.18.0-1ubuntu1) over (6.16.0-1ubuntu3) ... 118s Preparing to unpack .../5-libcryptsetup12_2%3a2.8.0-1ubuntu3_ppc64el.deb ... 118s Unpacking libcryptsetup12:ppc64el (2:2.8.0-1ubuntu3) over (2:2.8.0-1ubuntu2) ... 119s Preparing to unpack .../6-wget_1.25.0-2ubuntu4_ppc64el.deb ... 119s Unpacking wget (1.25.0-2ubuntu4) over (1.25.0-2ubuntu3) ... 119s Preparing to unpack .../7-cryptsetup-bin_2%3a2.8.0-1ubuntu3_ppc64el.deb ... 119s Unpacking cryptsetup-bin (2:2.8.0-1ubuntu3) over (2:2.8.0-1ubuntu2) ... 119s Preparing to unpack .../8-dracut-install_109-11ubuntu1_ppc64el.deb ... 119s Unpacking dracut-install (109-11ubuntu1) over (109-9ubuntu1) ... 119s Setting up libip4tc2:ppc64el (1.8.11-2ubuntu3) ... 119s Setting up wget (1.25.0-2ubuntu4) ... 119s Setting up libip6tc2:ppc64el (1.8.11-2ubuntu3) ... 119s Setting up libxtables12:ppc64el (1.8.11-2ubuntu3) ... 119s Setting up dracut-install (109-11ubuntu1) ... 119s Setting up libcryptsetup12:ppc64el (2:2.8.0-1ubuntu3) ... 119s Setting up cryptsetup-bin (2:2.8.0-1ubuntu3) ... 119s Setting up iptables (1.8.11-2ubuntu3) ... 119s Setting up iproute2 (6.18.0-1ubuntu1) ... 119s Processing triggers for man-db (2.13.1-1build1) ... 122s Processing triggers for install-info (7.2-5) ... 122s Processing triggers for libc-bin (2.42-2ubuntu4) ... 122s autopkgtest [19:23:55]: upgrading testbed (apt dist-upgrade and autopurge) 122s Reading package lists... 122s Building dependency tree... 122s Reading state information... 122s Calculating upgrade... 122s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 123s Reading package lists... 123s Building dependency tree... 123s Reading state information... 123s Solving dependencies... 123s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 125s autopkgtest [19:23:58]: testbed running kernel: Linux 6.19.0-3-generic #3-Ubuntu SMP PREEMPT_DYNAMIC Fri Jan 23 20:13:51 UTC 2026 125s autopkgtest [19:23:58]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 131s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (dsc) [2244 B] 131s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (tar) [1250 kB] 131s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (diff) [15.8 kB] 131s gpgv: Signature made Fri Nov 14 17:32:49 2025 UTC 131s gpgv: using RSA key D54C3BFAFFB042DE382DA5D741CE7F0B9F1B8B32 131s gpgv: Can't check signature: No public key 131s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-5.dsc: no acceptable signature found 131s autopkgtest [19:24:04]: testing package chemps2 version 1.8.12-5 132s autopkgtest [19:24:05]: build not needed 133s autopkgtest [19:24:06]: test libtest: preparing testbed 133s Reading package lists... 133s Building dependency tree... 133s Reading state information... 133s Solving dependencies... 133s The following NEW packages will be installed: 133s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-powerpc64le-linux-gnu 133s cpp-powerpc64le-linux-gnu g++ g++-15 g++-15-powerpc64le-linux-gnu 133s g++-powerpc64le-linux-gnu gcc gcc-15 gcc-15-powerpc64le-linux-gnu 133s gcc-powerpc64le-linux-gnu hdf5-helpers krb5-multidev libaec-dev libaec0 133s libasan8 libblas3 libbrotli-dev libc-dev-bin libc6-dev libcc1-0 133s libchemps2-3t64 libchemps2-dev libcrypt-dev libcurl4-openssl-dev 133s libevent-2.1-7t64 libgcc-15-dev libgfortran5 libgmp-dev libgmpxx4ldbl 133s libgnutls-dane0t64 libgnutls-openssl27t64 libgnutls28-dev libgomp1 133s libgssrpc4t64 libhdf5-310 libhdf5-cpp-310 libhdf5-dev libhdf5-fortran-310 133s libhdf5-hl-310 libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 libidn2-dev 133s libisl23 libitm1 libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 133s libjpeg8-dev libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 libkdb5-10t64 133s libkrb5-dev liblapack3 libldap-dev liblsan0 libmpc3 libnghttp2-dev 133s libp11-kit-dev libpkgconf3 libpsl-dev libquadmath0 librhash1 librtmp-dev 133s libssh2-1-dev libssl-dev libstdc++-15-dev libsz2 libtasn1-6-dev libtsan2 133s libubsan1 libunbound8 libzstd-dev linux-libc-dev nettle-dev pkgconf 133s pkgconf-bin python3-all python3-chemps2 python3-numpy python3-numpy-dev 133s python3.14 python3.14-minimal rpcsvc-proto zlib1g-dev 133s 0 upgraded, 92 newly installed, 0 to remove and 0 not upgraded. 133s Need to get 115 MB of archives. 133s After this operation, 448 MB of additional disk space will be used. 133s Get:1 http://ftpmaster.internal/ubuntu resolute/main ppc64el python3-numpy-dev ppc64el 1:2.3.5+ds-3 [153 kB] 133s Get:2 http://ftpmaster.internal/ubuntu resolute/main ppc64el libblas3 ppc64el 3.12.1-7ubuntu1 [291 kB] 133s Get:3 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgfortran5 ppc64el 15.2.0-12ubuntu1 [620 kB] 134s Get:4 http://ftpmaster.internal/ubuntu resolute/main ppc64el liblapack3 ppc64el 3.12.1-7ubuntu1 [2960 kB] 138s Get:5 http://ftpmaster.internal/ubuntu resolute/main ppc64el python3-numpy ppc64el 1:2.3.5+ds-3 [5722 kB] 145s Get:6 http://ftpmaster.internal/ubuntu resolute/main ppc64el python3.14-minimal ppc64el 3.14.2-1 [2712 kB] 149s Get:7 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgomp1 ppc64el 15.2.0-12ubuntu1 [169 kB] 149s Get:8 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libsz2 ppc64el 1.1.5-1 [25.3 kB] 149s Get:9 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-310 ppc64el 1.14.6+repack-2 [1545 kB] 151s Get:10 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libchemps2-3t64 ppc64el 1.8.12-5 [621 kB] 152s Get:11 http://ftpmaster.internal/ubuntu resolute/universe ppc64el chemps2 ppc64el 1.8.12-5 [27.5 kB] 153s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/main ppc64el cmake-data all 4.2.3-1ubuntu1 [2584 kB] 156s Get:13 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjsoncpp26 ppc64el 1.9.6-5 [93.6 kB] 156s Get:14 http://ftpmaster.internal/ubuntu resolute/main ppc64el librhash1 ppc64el 1.4.6-1.1 [150 kB] 156s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/main ppc64el cmake ppc64el 4.2.3-1ubuntu1 [13.8 MB] 183s Get:16 http://ftpmaster.internal/ubuntu resolute/main ppc64el libisl23 ppc64el 0.27-1build1 [893 kB] 184s Get:17 http://ftpmaster.internal/ubuntu resolute/main ppc64el libmpc3 ppc64el 1.3.1-2 [62.5 kB] 184s Get:18 http://ftpmaster.internal/ubuntu resolute/main ppc64el cpp-15-powerpc64le-linux-gnu ppc64el 15.2.0-12ubuntu1 [11.4 MB] 204s Get:19 http://ftpmaster.internal/ubuntu resolute/main ppc64el cpp-15 ppc64el 15.2.0-12ubuntu1 [1038 B] 204s Get:20 http://ftpmaster.internal/ubuntu resolute/main ppc64el cpp-powerpc64le-linux-gnu ppc64el 4:15.2.0-4ubuntu1 [5746 B] 204s Get:21 http://ftpmaster.internal/ubuntu resolute/main ppc64el cpp ppc64el 4:15.2.0-4ubuntu1 [22.4 kB] 204s Get:22 http://ftpmaster.internal/ubuntu resolute/main ppc64el libcc1-0 ppc64el 15.2.0-12ubuntu1 [49.0 kB] 204s Get:23 http://ftpmaster.internal/ubuntu resolute/main ppc64el libitm1 ppc64el 15.2.0-12ubuntu1 [32.2 kB] 204s Get:24 http://ftpmaster.internal/ubuntu resolute/main ppc64el libasan8 ppc64el 15.2.0-12ubuntu1 [3006 kB] 209s Get:25 http://ftpmaster.internal/ubuntu resolute/main ppc64el liblsan0 ppc64el 15.2.0-12ubuntu1 [1374 kB] 212s Get:26 http://ftpmaster.internal/ubuntu resolute/main ppc64el libtsan2 ppc64el 15.2.0-12ubuntu1 [2729 kB] 217s Get:27 http://ftpmaster.internal/ubuntu resolute/main ppc64el libubsan1 ppc64el 15.2.0-12ubuntu1 [1231 kB] 220s Get:28 http://ftpmaster.internal/ubuntu resolute/main ppc64el libquadmath0 ppc64el 15.2.0-12ubuntu1 [160 kB] 220s Get:29 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgcc-15-dev ppc64el 15.2.0-12ubuntu1 [1670 kB] 223s Get:30 http://ftpmaster.internal/ubuntu resolute/main ppc64el gcc-15-powerpc64le-linux-gnu ppc64el 15.2.0-12ubuntu1 [22.4 MB] 260s Get:31 http://ftpmaster.internal/ubuntu resolute/main ppc64el gcc-15 ppc64el 15.2.0-12ubuntu1 [530 kB] 261s Get:32 http://ftpmaster.internal/ubuntu resolute/main ppc64el gcc-powerpc64le-linux-gnu ppc64el 4:15.2.0-4ubuntu1 [1220 B] 261s Get:33 http://ftpmaster.internal/ubuntu resolute/main ppc64el gcc ppc64el 4:15.2.0-4ubuntu1 [5032 B] 261s Get:34 http://ftpmaster.internal/ubuntu resolute/main ppc64el libc-dev-bin ppc64el 2.42-2ubuntu4 [23.9 kB] 261s Get:35 http://ftpmaster.internal/ubuntu resolute/main ppc64el linux-libc-dev ppc64el 6.19.0-3.3 [1832 kB] 264s Get:36 http://ftpmaster.internal/ubuntu resolute/main ppc64el libcrypt-dev ppc64el 1:4.5.1-1 [162 kB] 264s Get:37 http://ftpmaster.internal/ubuntu resolute/main ppc64el rpcsvc-proto ppc64el 1.4.3-1build1 [84.2 kB] 264s Get:38 http://ftpmaster.internal/ubuntu resolute/main ppc64el libc6-dev ppc64el 2.42-2ubuntu4 [2080 kB] 267s Get:39 http://ftpmaster.internal/ubuntu resolute/main ppc64el libstdc++-15-dev ppc64el 15.2.0-12ubuntu1 [2747 kB] 271s Get:40 http://ftpmaster.internal/ubuntu resolute/main ppc64el g++-15-powerpc64le-linux-gnu ppc64el 15.2.0-12ubuntu1 [13.0 MB] 292s Get:41 http://ftpmaster.internal/ubuntu resolute/main ppc64el g++-15 ppc64el 15.2.0-12ubuntu1 [25.3 kB] 292s Get:42 http://ftpmaster.internal/ubuntu resolute/main ppc64el g++-powerpc64le-linux-gnu ppc64el 4:15.2.0-4ubuntu1 [970 B] 292s Get:43 http://ftpmaster.internal/ubuntu resolute/main ppc64el g++ ppc64el 4:15.2.0-4ubuntu1 [1092 B] 292s Get:44 http://ftpmaster.internal/ubuntu resolute/universe ppc64el hdf5-helpers ppc64el 1.14.6+repack-2 [17.3 kB] 292s Get:45 http://ftpmaster.internal/ubuntu resolute/main ppc64el comerr-dev ppc64el 2.1-1.47.2-3ubuntu2 [45.4 kB] 292s Get:46 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgssrpc4t64 ppc64el 1.22.1-2 [64.9 kB] 292s Get:47 http://ftpmaster.internal/ubuntu resolute/main ppc64el libkadm5clnt-mit12 ppc64el 1.22.1-2 [43.9 kB] 292s Get:48 http://ftpmaster.internal/ubuntu resolute/main ppc64el libkdb5-10t64 ppc64el 1.22.1-2 [48.6 kB] 292s Get:49 http://ftpmaster.internal/ubuntu resolute/main ppc64el libkadm5srv-mit12 ppc64el 1.22.1-2 [64.5 kB] 292s Get:50 http://ftpmaster.internal/ubuntu resolute/main ppc64el krb5-multidev ppc64el 1.22.1-2 [126 kB] 292s Get:51 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libaec0 ppc64el 1.1.5-1 [29.7 kB] 292s Get:52 http://ftpmaster.internal/ubuntu resolute/main ppc64el libbrotli-dev ppc64el 1.1.0-2build6 [428 kB] 293s Get:53 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libchemps2-dev ppc64el 1.8.12-5 [702 kB] 294s Get:54 http://ftpmaster.internal/ubuntu resolute/main ppc64el libidn2-dev ppc64el 2.3.8-4build1 [125 kB] 294s Get:55 http://ftpmaster.internal/ubuntu resolute/main ppc64el libkrb5-dev ppc64el 1.22.1-2 [11.9 kB] 294s Get:56 http://ftpmaster.internal/ubuntu resolute/main ppc64el libldap-dev ppc64el 2.6.10+dfsg-1ubuntu5 [381 kB] 294s Get:57 http://ftpmaster.internal/ubuntu resolute/main ppc64el libpkgconf3 ppc64el 1.8.1-4build1 [37.9 kB] 294s Get:58 http://ftpmaster.internal/ubuntu resolute/main ppc64el pkgconf-bin ppc64el 1.8.1-4build1 [22.7 kB] 294s Get:59 http://ftpmaster.internal/ubuntu resolute/main ppc64el pkgconf ppc64el 1.8.1-4build1 [16.8 kB] 294s Get:60 http://ftpmaster.internal/ubuntu resolute/main ppc64el libnghttp2-dev ppc64el 1.64.0-1.1ubuntu1 [138 kB] 294s Get:61 http://ftpmaster.internal/ubuntu resolute/main ppc64el libpsl-dev ppc64el 0.21.2-1.1build2 [80.9 kB] 294s Get:62 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgmpxx4ldbl ppc64el 2:6.3.0+dfsg-5ubuntu1 [10.2 kB] 294s Get:63 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgmp-dev ppc64el 2:6.3.0+dfsg-5ubuntu1 [382 kB] 294s Get:64 http://ftpmaster.internal/ubuntu resolute/main ppc64el libevent-2.1-7t64 ppc64el 2.1.12-stable-10build2 [172 kB] 294s Get:65 http://ftpmaster.internal/ubuntu resolute/main ppc64el libunbound8 ppc64el 1.24.2-1ubuntu1 [576 kB] 295s Get:66 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgnutls-dane0t64 ppc64el 3.8.10-3ubuntu1 [25.5 kB] 295s Get:67 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgnutls-openssl27t64 ppc64el 3.8.10-3ubuntu1 [25.0 kB] 295s Get:68 http://ftpmaster.internal/ubuntu resolute/main ppc64el libp11-kit-dev ppc64el 0.25.10-1 [29.3 kB] 295s Get:69 http://ftpmaster.internal/ubuntu resolute/main ppc64el libtasn1-6-dev ppc64el 4.21.0-2 [106 kB] 295s Get:70 http://ftpmaster.internal/ubuntu resolute/main ppc64el nettle-dev ppc64el 3.10.2-1 [1235 kB] 297s Get:71 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgnutls28-dev ppc64el 3.8.10-3ubuntu1 [1252 kB] 300s Get:72 http://ftpmaster.internal/ubuntu resolute/main ppc64el zlib1g-dev ppc64el 1:1.3.dfsg+really1.3.1-1ubuntu2 [903 kB] 301s Get:73 http://ftpmaster.internal/ubuntu resolute/main ppc64el librtmp-dev ppc64el 2.4+20151223.gitfa8646d.1-3 [77.1 kB] 301s Get:74 http://ftpmaster.internal/ubuntu resolute/main ppc64el libssl-dev ppc64el 3.5.3-1ubuntu2 [3418 kB] 306s Get:75 http://ftpmaster.internal/ubuntu resolute/main ppc64el libssh2-1-dev ppc64el 1.11.1-1build1 [318 kB] 306s Get:76 http://ftpmaster.internal/ubuntu resolute/main ppc64el libzstd-dev ppc64el 1.5.7+dfsg-3 [528 kB] 306s Get:77 http://ftpmaster.internal/ubuntu resolute/main ppc64el libcurl4-openssl-dev ppc64el 8.18.0-1ubuntu1 [660 kB] 307s Get:78 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-cpp-310 ppc64el 1.14.6+repack-2 [128 kB] 307s Get:79 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-fortran-310 ppc64el 1.14.6+repack-2 [117 kB] 307s Get:80 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-hl-310 ppc64el 1.14.6+repack-2 [76.3 kB] 307s Get:81 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-hl-fortran-310 ppc64el 1.14.6+repack-2 [35.1 kB] 307s Get:82 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-hl-cpp-310 ppc64el 1.14.6+repack-2 [11.7 kB] 307s Get:83 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg-turbo8 ppc64el 2.1.5-4ubuntu3 [214 kB] 307s Get:84 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg-turbo8-dev ppc64el 2.1.5-4ubuntu3 [358 kB] 307s Get:85 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg8 ppc64el 8c-2ubuntu11 [2148 B] 307s Get:86 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg8-dev ppc64el 8c-2ubuntu11 [1484 B] 307s Get:87 http://ftpmaster.internal/ubuntu resolute/main ppc64el libjpeg-dev ppc64el 8c-2ubuntu11 [1486 B] 307s Get:88 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libaec-dev ppc64el 1.1.5-1 [31.9 kB] 307s Get:89 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhdf5-dev ppc64el 1.14.6+repack-2 [3941 kB] 314s Get:90 http://ftpmaster.internal/ubuntu resolute/main ppc64el python3.14 ppc64el 3.14.2-1 [816 kB] 315s Get:91 http://ftpmaster.internal/ubuntu resolute/main ppc64el python3-all ppc64el 3.13.9-3 [890 B] 315s Get:92 http://ftpmaster.internal/ubuntu resolute/universe ppc64el python3-chemps2 ppc64el 1.8.12-5 [108 kB] 315s Fetched 115 MB in 3min 2s (633 kB/s) 315s Selecting previously unselected package python3-numpy-dev:ppc64el. 315s (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 ... 122006 files and directories currently installed.) 315s Preparing to unpack .../00-python3-numpy-dev_1%3a2.3.5+ds-3_ppc64el.deb ... 315s Unpacking python3-numpy-dev:ppc64el (1:2.3.5+ds-3) ... 315s Selecting previously unselected package libblas3:ppc64el. 315s Preparing to unpack .../01-libblas3_3.12.1-7ubuntu1_ppc64el.deb ... 315s Unpacking libblas3:ppc64el (3.12.1-7ubuntu1) ... 315s Selecting previously unselected package libgfortran5:ppc64el. 315s Preparing to unpack .../02-libgfortran5_15.2.0-12ubuntu1_ppc64el.deb ... 315s Unpacking libgfortran5:ppc64el (15.2.0-12ubuntu1) ... 315s Selecting previously unselected package liblapack3:ppc64el. 315s Preparing to unpack .../03-liblapack3_3.12.1-7ubuntu1_ppc64el.deb ... 315s Unpacking liblapack3:ppc64el (3.12.1-7ubuntu1) ... 315s Selecting previously unselected package python3-numpy. 315s Preparing to unpack .../04-python3-numpy_1%3a2.3.5+ds-3_ppc64el.deb ... 315s Unpacking python3-numpy (1:2.3.5+ds-3) ... 316s Selecting previously unselected package python3.14-minimal. 316s Preparing to unpack .../05-python3.14-minimal_3.14.2-1_ppc64el.deb ... 316s Unpacking python3.14-minimal (3.14.2-1) ... 316s Selecting previously unselected package libgomp1:ppc64el. 316s Preparing to unpack .../06-libgomp1_15.2.0-12ubuntu1_ppc64el.deb ... 316s Unpacking libgomp1:ppc64el (15.2.0-12ubuntu1) ... 316s Selecting previously unselected package libsz2:ppc64el. 316s Preparing to unpack .../07-libsz2_1.1.5-1_ppc64el.deb ... 316s Unpacking libsz2:ppc64el (1.1.5-1) ... 316s Selecting previously unselected package libhdf5-310:ppc64el. 316s Preparing to unpack .../08-libhdf5-310_1.14.6+repack-2_ppc64el.deb ... 316s Unpacking libhdf5-310:ppc64el (1.14.6+repack-2) ... 316s Selecting previously unselected package libchemps2-3t64:ppc64el. 316s Preparing to unpack .../09-libchemps2-3t64_1.8.12-5_ppc64el.deb ... 316s Unpacking libchemps2-3t64:ppc64el (1.8.12-5) ... 316s Selecting previously unselected package chemps2. 316s Preparing to unpack .../10-chemps2_1.8.12-5_ppc64el.deb ... 316s Unpacking chemps2 (1.8.12-5) ... 316s Selecting previously unselected package cmake-data. 316s Preparing to unpack .../11-cmake-data_4.2.3-1ubuntu1_all.deb ... 316s Unpacking cmake-data (4.2.3-1ubuntu1) ... 316s Selecting previously unselected package libjsoncpp26:ppc64el. 316s Preparing to unpack .../12-libjsoncpp26_1.9.6-5_ppc64el.deb ... 316s Unpacking libjsoncpp26:ppc64el (1.9.6-5) ... 316s Selecting previously unselected package librhash1:ppc64el. 316s Preparing to unpack .../13-librhash1_1.4.6-1.1_ppc64el.deb ... 316s Unpacking librhash1:ppc64el (1.4.6-1.1) ... 316s Selecting previously unselected package cmake. 316s Preparing to unpack .../14-cmake_4.2.3-1ubuntu1_ppc64el.deb ... 316s Unpacking cmake (4.2.3-1ubuntu1) ... 316s Selecting previously unselected package libisl23:ppc64el. 316s Preparing to unpack .../15-libisl23_0.27-1build1_ppc64el.deb ... 316s Unpacking libisl23:ppc64el (0.27-1build1) ... 316s Selecting previously unselected package libmpc3:ppc64el. 316s Preparing to unpack .../16-libmpc3_1.3.1-2_ppc64el.deb ... 316s Unpacking libmpc3:ppc64el (1.3.1-2) ... 316s Selecting previously unselected package cpp-15-powerpc64le-linux-gnu. 316s Preparing to unpack .../17-cpp-15-powerpc64le-linux-gnu_15.2.0-12ubuntu1_ppc64el.deb ... 316s Unpacking cpp-15-powerpc64le-linux-gnu (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package cpp-15. 317s Preparing to unpack .../18-cpp-15_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking cpp-15 (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package cpp-powerpc64le-linux-gnu. 317s Preparing to unpack .../19-cpp-powerpc64le-linux-gnu_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 317s Unpacking cpp-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 317s Selecting previously unselected package cpp. 317s Preparing to unpack .../20-cpp_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 317s Unpacking cpp (4:15.2.0-4ubuntu1) ... 317s Selecting previously unselected package libcc1-0:ppc64el. 317s Preparing to unpack .../21-libcc1-0_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking libcc1-0:ppc64el (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package libitm1:ppc64el. 317s Preparing to unpack .../22-libitm1_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking libitm1:ppc64el (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package libasan8:ppc64el. 317s Preparing to unpack .../23-libasan8_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking libasan8:ppc64el (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package liblsan0:ppc64el. 317s Preparing to unpack .../24-liblsan0_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking liblsan0:ppc64el (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package libtsan2:ppc64el. 317s Preparing to unpack .../25-libtsan2_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking libtsan2:ppc64el (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package libubsan1:ppc64el. 317s Preparing to unpack .../26-libubsan1_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking libubsan1:ppc64el (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package libquadmath0:ppc64el. 317s Preparing to unpack .../27-libquadmath0_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking libquadmath0:ppc64el (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package libgcc-15-dev:ppc64el. 317s Preparing to unpack .../28-libgcc-15-dev_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking libgcc-15-dev:ppc64el (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package gcc-15-powerpc64le-linux-gnu. 317s Preparing to unpack .../29-gcc-15-powerpc64le-linux-gnu_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking gcc-15-powerpc64le-linux-gnu (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package gcc-15. 317s Preparing to unpack .../30-gcc-15_15.2.0-12ubuntu1_ppc64el.deb ... 317s Unpacking gcc-15 (15.2.0-12ubuntu1) ... 317s Selecting previously unselected package gcc-powerpc64le-linux-gnu. 317s Preparing to unpack .../31-gcc-powerpc64le-linux-gnu_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 317s Unpacking gcc-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 317s Selecting previously unselected package gcc. 317s Preparing to unpack .../32-gcc_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 317s Unpacking gcc (4:15.2.0-4ubuntu1) ... 317s Selecting previously unselected package libc-dev-bin. 317s Preparing to unpack .../33-libc-dev-bin_2.42-2ubuntu4_ppc64el.deb ... 317s Unpacking libc-dev-bin (2.42-2ubuntu4) ... 317s Selecting previously unselected package linux-libc-dev:ppc64el. 317s Preparing to unpack .../34-linux-libc-dev_6.19.0-3.3_ppc64el.deb ... 317s Unpacking linux-libc-dev:ppc64el (6.19.0-3.3) ... 317s Selecting previously unselected package libcrypt-dev:ppc64el. 317s Preparing to unpack .../35-libcrypt-dev_1%3a4.5.1-1_ppc64el.deb ... 317s Unpacking libcrypt-dev:ppc64el (1:4.5.1-1) ... 318s Selecting previously unselected package rpcsvc-proto. 318s Preparing to unpack .../36-rpcsvc-proto_1.4.3-1build1_ppc64el.deb ... 318s Unpacking rpcsvc-proto (1.4.3-1build1) ... 318s Selecting previously unselected package libc6-dev:ppc64el. 318s Preparing to unpack .../37-libc6-dev_2.42-2ubuntu4_ppc64el.deb ... 318s Unpacking libc6-dev:ppc64el (2.42-2ubuntu4) ... 318s Selecting previously unselected package libstdc++-15-dev:ppc64el. 318s Preparing to unpack .../38-libstdc++-15-dev_15.2.0-12ubuntu1_ppc64el.deb ... 318s Unpacking libstdc++-15-dev:ppc64el (15.2.0-12ubuntu1) ... 318s Selecting previously unselected package g++-15-powerpc64le-linux-gnu. 318s Preparing to unpack .../39-g++-15-powerpc64le-linux-gnu_15.2.0-12ubuntu1_ppc64el.deb ... 318s Unpacking g++-15-powerpc64le-linux-gnu (15.2.0-12ubuntu1) ... 318s Selecting previously unselected package g++-15. 318s Preparing to unpack .../40-g++-15_15.2.0-12ubuntu1_ppc64el.deb ... 318s Unpacking g++-15 (15.2.0-12ubuntu1) ... 318s Selecting previously unselected package g++-powerpc64le-linux-gnu. 318s Preparing to unpack .../41-g++-powerpc64le-linux-gnu_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 318s Unpacking g++-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 318s Selecting previously unselected package g++. 318s Preparing to unpack .../42-g++_4%3a15.2.0-4ubuntu1_ppc64el.deb ... 318s Unpacking g++ (4:15.2.0-4ubuntu1) ... 318s Selecting previously unselected package hdf5-helpers. 318s Preparing to unpack .../43-hdf5-helpers_1.14.6+repack-2_ppc64el.deb ... 318s Unpacking hdf5-helpers (1.14.6+repack-2) ... 318s Selecting previously unselected package comerr-dev:ppc64el. 318s Preparing to unpack .../44-comerr-dev_2.1-1.47.2-3ubuntu2_ppc64el.deb ... 318s Unpacking comerr-dev:ppc64el (2.1-1.47.2-3ubuntu2) ... 318s Selecting previously unselected package libgssrpc4t64:ppc64el. 318s Preparing to unpack .../45-libgssrpc4t64_1.22.1-2_ppc64el.deb ... 318s Unpacking libgssrpc4t64:ppc64el (1.22.1-2) ... 318s Selecting previously unselected package libkadm5clnt-mit12:ppc64el. 318s Preparing to unpack .../46-libkadm5clnt-mit12_1.22.1-2_ppc64el.deb ... 318s Unpacking libkadm5clnt-mit12:ppc64el (1.22.1-2) ... 318s Selecting previously unselected package libkdb5-10t64:ppc64el. 318s Preparing to unpack .../47-libkdb5-10t64_1.22.1-2_ppc64el.deb ... 318s Unpacking libkdb5-10t64:ppc64el (1.22.1-2) ... 318s Selecting previously unselected package libkadm5srv-mit12:ppc64el. 318s Preparing to unpack .../48-libkadm5srv-mit12_1.22.1-2_ppc64el.deb ... 318s Unpacking libkadm5srv-mit12:ppc64el (1.22.1-2) ... 318s Selecting previously unselected package krb5-multidev:ppc64el. 318s Preparing to unpack .../49-krb5-multidev_1.22.1-2_ppc64el.deb ... 318s Unpacking krb5-multidev:ppc64el (1.22.1-2) ... 318s Selecting previously unselected package libaec0:ppc64el. 318s Preparing to unpack .../50-libaec0_1.1.5-1_ppc64el.deb ... 318s Unpacking libaec0:ppc64el (1.1.5-1) ... 318s Selecting previously unselected package libbrotli-dev:ppc64el. 318s Preparing to unpack .../51-libbrotli-dev_1.1.0-2build6_ppc64el.deb ... 318s Unpacking libbrotli-dev:ppc64el (1.1.0-2build6) ... 318s Selecting previously unselected package libchemps2-dev. 318s Preparing to unpack .../52-libchemps2-dev_1.8.12-5_ppc64el.deb ... 318s Unpacking libchemps2-dev (1.8.12-5) ... 318s Selecting previously unselected package libidn2-dev:ppc64el. 318s Preparing to unpack .../53-libidn2-dev_2.3.8-4build1_ppc64el.deb ... 318s Unpacking libidn2-dev:ppc64el (2.3.8-4build1) ... 318s Selecting previously unselected package libkrb5-dev:ppc64el. 318s Preparing to unpack .../54-libkrb5-dev_1.22.1-2_ppc64el.deb ... 318s Unpacking libkrb5-dev:ppc64el (1.22.1-2) ... 318s Selecting previously unselected package libldap-dev:ppc64el. 318s Preparing to unpack .../55-libldap-dev_2.6.10+dfsg-1ubuntu5_ppc64el.deb ... 318s Unpacking libldap-dev:ppc64el (2.6.10+dfsg-1ubuntu5) ... 318s Selecting previously unselected package libpkgconf3:ppc64el. 318s Preparing to unpack .../56-libpkgconf3_1.8.1-4build1_ppc64el.deb ... 318s Unpacking libpkgconf3:ppc64el (1.8.1-4build1) ... 318s Selecting previously unselected package pkgconf-bin. 318s Preparing to unpack .../57-pkgconf-bin_1.8.1-4build1_ppc64el.deb ... 318s Unpacking pkgconf-bin (1.8.1-4build1) ... 319s Selecting previously unselected package pkgconf:ppc64el. 319s Preparing to unpack .../58-pkgconf_1.8.1-4build1_ppc64el.deb ... 319s Unpacking pkgconf:ppc64el (1.8.1-4build1) ... 319s Selecting previously unselected package libnghttp2-dev:ppc64el. 319s Preparing to unpack .../59-libnghttp2-dev_1.64.0-1.1ubuntu1_ppc64el.deb ... 319s Unpacking libnghttp2-dev:ppc64el (1.64.0-1.1ubuntu1) ... 319s Selecting previously unselected package libpsl-dev:ppc64el. 319s Preparing to unpack .../60-libpsl-dev_0.21.2-1.1build2_ppc64el.deb ... 319s Unpacking libpsl-dev:ppc64el (0.21.2-1.1build2) ... 319s Selecting previously unselected package libgmpxx4ldbl:ppc64el. 319s Preparing to unpack .../61-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_ppc64el.deb ... 319s Unpacking libgmpxx4ldbl:ppc64el (2:6.3.0+dfsg-5ubuntu1) ... 319s Selecting previously unselected package libgmp-dev:ppc64el. 319s Preparing to unpack .../62-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_ppc64el.deb ... 319s Unpacking libgmp-dev:ppc64el (2:6.3.0+dfsg-5ubuntu1) ... 319s Selecting previously unselected package libevent-2.1-7t64:ppc64el. 319s Preparing to unpack .../63-libevent-2.1-7t64_2.1.12-stable-10build2_ppc64el.deb ... 319s Unpacking libevent-2.1-7t64:ppc64el (2.1.12-stable-10build2) ... 319s Selecting previously unselected package libunbound8:ppc64el. 319s Preparing to unpack .../64-libunbound8_1.24.2-1ubuntu1_ppc64el.deb ... 319s Unpacking libunbound8:ppc64el (1.24.2-1ubuntu1) ... 319s Selecting previously unselected package libgnutls-dane0t64:ppc64el. 319s Preparing to unpack .../65-libgnutls-dane0t64_3.8.10-3ubuntu1_ppc64el.deb ... 319s Unpacking libgnutls-dane0t64:ppc64el (3.8.10-3ubuntu1) ... 319s Selecting previously unselected package libgnutls-openssl27t64:ppc64el. 319s Preparing to unpack .../66-libgnutls-openssl27t64_3.8.10-3ubuntu1_ppc64el.deb ... 319s Unpacking libgnutls-openssl27t64:ppc64el (3.8.10-3ubuntu1) ... 319s Selecting previously unselected package libp11-kit-dev:ppc64el. 319s Preparing to unpack .../67-libp11-kit-dev_0.25.10-1_ppc64el.deb ... 319s Unpacking libp11-kit-dev:ppc64el (0.25.10-1) ... 319s Selecting previously unselected package libtasn1-6-dev:ppc64el. 319s Preparing to unpack .../68-libtasn1-6-dev_4.21.0-2_ppc64el.deb ... 319s Unpacking libtasn1-6-dev:ppc64el (4.21.0-2) ... 319s Selecting previously unselected package nettle-dev:ppc64el. 319s Preparing to unpack .../69-nettle-dev_3.10.2-1_ppc64el.deb ... 319s Unpacking nettle-dev:ppc64el (3.10.2-1) ... 319s Selecting previously unselected package libgnutls28-dev:ppc64el. 319s Preparing to unpack .../70-libgnutls28-dev_3.8.10-3ubuntu1_ppc64el.deb ... 319s Unpacking libgnutls28-dev:ppc64el (3.8.10-3ubuntu1) ... 319s Selecting previously unselected package zlib1g-dev:ppc64el. 319s Preparing to unpack .../71-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_ppc64el.deb ... 319s Unpacking zlib1g-dev:ppc64el (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 319s Selecting previously unselected package librtmp-dev:ppc64el. 319s Preparing to unpack .../72-librtmp-dev_2.4+20151223.gitfa8646d.1-3_ppc64el.deb ... 319s Unpacking librtmp-dev:ppc64el (2.4+20151223.gitfa8646d.1-3) ... 319s Selecting previously unselected package libssl-dev:ppc64el. 319s Preparing to unpack .../73-libssl-dev_3.5.3-1ubuntu2_ppc64el.deb ... 319s Unpacking libssl-dev:ppc64el (3.5.3-1ubuntu2) ... 319s Selecting previously unselected package libssh2-1-dev:ppc64el. 319s Preparing to unpack .../74-libssh2-1-dev_1.11.1-1build1_ppc64el.deb ... 319s Unpacking libssh2-1-dev:ppc64el (1.11.1-1build1) ... 319s Selecting previously unselected package libzstd-dev:ppc64el. 319s Preparing to unpack .../75-libzstd-dev_1.5.7+dfsg-3_ppc64el.deb ... 319s Unpacking libzstd-dev:ppc64el (1.5.7+dfsg-3) ... 319s Selecting previously unselected package libcurl4-openssl-dev:ppc64el. 319s Preparing to unpack .../76-libcurl4-openssl-dev_8.18.0-1ubuntu1_ppc64el.deb ... 319s Unpacking libcurl4-openssl-dev:ppc64el (8.18.0-1ubuntu1) ... 319s Selecting previously unselected package libhdf5-cpp-310:ppc64el. 319s Preparing to unpack .../77-libhdf5-cpp-310_1.14.6+repack-2_ppc64el.deb ... 319s Unpacking libhdf5-cpp-310:ppc64el (1.14.6+repack-2) ... 319s Selecting previously unselected package libhdf5-fortran-310:ppc64el. 319s Preparing to unpack .../78-libhdf5-fortran-310_1.14.6+repack-2_ppc64el.deb ... 319s Unpacking libhdf5-fortran-310:ppc64el (1.14.6+repack-2) ... 319s Selecting previously unselected package libhdf5-hl-310:ppc64el. 319s Preparing to unpack .../79-libhdf5-hl-310_1.14.6+repack-2_ppc64el.deb ... 319s Unpacking libhdf5-hl-310:ppc64el (1.14.6+repack-2) ... 319s Selecting previously unselected package libhdf5-hl-fortran-310:ppc64el. 319s Preparing to unpack .../80-libhdf5-hl-fortran-310_1.14.6+repack-2_ppc64el.deb ... 319s Unpacking libhdf5-hl-fortran-310:ppc64el (1.14.6+repack-2) ... 319s Selecting previously unselected package libhdf5-hl-cpp-310:ppc64el. 319s Preparing to unpack .../81-libhdf5-hl-cpp-310_1.14.6+repack-2_ppc64el.deb ... 319s Unpacking libhdf5-hl-cpp-310:ppc64el (1.14.6+repack-2) ... 319s Selecting previously unselected package libjpeg-turbo8:ppc64el. 319s Preparing to unpack .../82-libjpeg-turbo8_2.1.5-4ubuntu3_ppc64el.deb ... 319s Unpacking libjpeg-turbo8:ppc64el (2.1.5-4ubuntu3) ... 319s Selecting previously unselected package libjpeg-turbo8-dev:ppc64el. 319s Preparing to unpack .../83-libjpeg-turbo8-dev_2.1.5-4ubuntu3_ppc64el.deb ... 319s Unpacking libjpeg-turbo8-dev:ppc64el (2.1.5-4ubuntu3) ... 319s Selecting previously unselected package libjpeg8:ppc64el. 319s Preparing to unpack .../84-libjpeg8_8c-2ubuntu11_ppc64el.deb ... 319s Unpacking libjpeg8:ppc64el (8c-2ubuntu11) ... 319s Selecting previously unselected package libjpeg8-dev:ppc64el. 319s Preparing to unpack .../85-libjpeg8-dev_8c-2ubuntu11_ppc64el.deb ... 319s Unpacking libjpeg8-dev:ppc64el (8c-2ubuntu11) ... 319s Selecting previously unselected package libjpeg-dev:ppc64el. 319s Preparing to unpack .../86-libjpeg-dev_8c-2ubuntu11_ppc64el.deb ... 319s Unpacking libjpeg-dev:ppc64el (8c-2ubuntu11) ... 319s Selecting previously unselected package libaec-dev:ppc64el. 319s Preparing to unpack .../87-libaec-dev_1.1.5-1_ppc64el.deb ... 319s Unpacking libaec-dev:ppc64el (1.1.5-1) ... 319s Selecting previously unselected package libhdf5-dev. 319s Preparing to unpack .../88-libhdf5-dev_1.14.6+repack-2_ppc64el.deb ... 319s Unpacking libhdf5-dev (1.14.6+repack-2) ... 319s Selecting previously unselected package python3.14. 319s Preparing to unpack .../89-python3.14_3.14.2-1_ppc64el.deb ... 319s Unpacking python3.14 (3.14.2-1) ... 319s Selecting previously unselected package python3-all. 319s Preparing to unpack .../90-python3-all_3.13.9-3_ppc64el.deb ... 319s Unpacking python3-all (3.13.9-3) ... 319s Selecting previously unselected package python3-chemps2:ppc64el. 319s Preparing to unpack .../91-python3-chemps2_1.8.12-5_ppc64el.deb ... 319s Unpacking python3-chemps2:ppc64el (1.8.12-5) ... 319s Setting up libgnutls-openssl27t64:ppc64el (3.8.10-3ubuntu1) ... 319s Setting up libzstd-dev:ppc64el (1.5.7+dfsg-3) ... 319s Setting up hdf5-helpers (1.14.6+repack-2) ... 319s Setting up linux-libc-dev:ppc64el (6.19.0-3.3) ... 319s Setting up libevent-2.1-7t64:ppc64el (2.1.12-stable-10build2) ... 319s Setting up libgomp1:ppc64el (15.2.0-12ubuntu1) ... 319s Setting up libaec0:ppc64el (1.1.5-1) ... 319s Setting up libpsl-dev:ppc64el (0.21.2-1.1build2) ... 319s Setting up libblas3:ppc64el (3.12.1-7ubuntu1) ... 319s 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 319s Setting up libunbound8:ppc64el (1.24.2-1ubuntu1) ... 319s Setting up libpkgconf3:ppc64el (1.8.1-4build1) ... 319s Setting up libgmpxx4ldbl:ppc64el (2:6.3.0+dfsg-5ubuntu1) ... 319s Setting up rpcsvc-proto (1.4.3-1build1) ... 319s Setting up libgnutls-dane0t64:ppc64el (3.8.10-3ubuntu1) ... 319s Setting up libgssrpc4t64:ppc64el (1.22.1-2) ... 319s Setting up libjsoncpp26:ppc64el (1.9.6-5) ... 319s Setting up libldap-dev:ppc64el (2.6.10+dfsg-1ubuntu5) ... 319s Setting up libquadmath0:ppc64el (15.2.0-12ubuntu1) ... 319s Setting up libssl-dev:ppc64el (3.5.3-1ubuntu2) ... 319s Setting up libmpc3:ppc64el (1.3.1-2) ... 319s Setting up python3-numpy-dev:ppc64el (1:2.3.5+ds-3) ... 319s Setting up pkgconf-bin (1.8.1-4build1) ... 319s Setting up libjpeg-turbo8:ppc64el (2.1.5-4ubuntu3) ... 319s Setting up libidn2-dev:ppc64el (2.3.8-4build1) ... 319s Setting up libgfortran5:ppc64el (15.2.0-12ubuntu1) ... 319s Setting up libubsan1:ppc64el (15.2.0-12ubuntu1) ... 319s Setting up libcrypt-dev:ppc64el (1:4.5.1-1) ... 320s Setting up libasan8:ppc64el (15.2.0-12ubuntu1) ... 320s Setting up cmake-data (4.2.3-1ubuntu1) ... 320s Setting up librhash1:ppc64el (1.4.6-1.1) ... 320s Setting up libtsan2:ppc64el (15.2.0-12ubuntu1) ... 320s Setting up libisl23:ppc64el (0.27-1build1) ... 320s Setting up libc-dev-bin (2.42-2ubuntu4) ... 320s Setting up libtasn1-6-dev:ppc64el (4.21.0-2) ... 320s Setting up python3.14-minimal (3.14.2-1) ... 321s Setting up libcc1-0:ppc64el (15.2.0-12ubuntu1) ... 321s Setting up libbrotli-dev:ppc64el (1.1.0-2build6) ... 321s Setting up liblsan0:ppc64el (15.2.0-12ubuntu1) ... 321s Setting up libp11-kit-dev:ppc64el (0.25.10-1) ... 321s Setting up libsz2:ppc64el (1.1.5-1) ... 321s Setting up libitm1:ppc64el (15.2.0-12ubuntu1) ... 321s Setting up libkadm5clnt-mit12:ppc64el (1.22.1-2) ... 321s Setting up libjpeg8:ppc64el (8c-2ubuntu11) ... 321s Setting up liblapack3:ppc64el (3.12.1-7ubuntu1) ... 321s 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 321s Setting up libgcc-15-dev:ppc64el (15.2.0-12ubuntu1) ... 321s Setting up libgmp-dev:ppc64el (2:6.3.0+dfsg-5ubuntu1) ... 321s Setting up nettle-dev:ppc64el (3.10.2-1) ... 321s Setting up libkdb5-10t64:ppc64el (1.22.1-2) ... 321s Setting up libaec-dev:ppc64el (1.1.5-1) ... 321s Setting up pkgconf:ppc64el (1.8.1-4build1) ... 321s Setting up cpp-15-powerpc64le-linux-gnu (15.2.0-12ubuntu1) ... 321s Setting up python3-numpy (1:2.3.5+ds-3) ... 324s Setting up libhdf5-310:ppc64el (1.14.6+repack-2) ... 324s Setting up cpp-15 (15.2.0-12ubuntu1) ... 324s Setting up libkadm5srv-mit12:ppc64el (1.22.1-2) ... 324s Setting up cmake (4.2.3-1ubuntu1) ... 324s Setting up libc6-dev:ppc64el (2.42-2ubuntu4) ... 324s Setting up python3.14 (3.14.2-1) ... 326s Setting up libhdf5-fortran-310:ppc64el (1.14.6+repack-2) ... 326s Setting up cpp-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 326s Setting up libhdf5-cpp-310:ppc64el (1.14.6+repack-2) ... 326s Setting up libgnutls28-dev:ppc64el (3.8.10-3ubuntu1) ... 326s Setting up libnghttp2-dev:ppc64el (1.64.0-1.1ubuntu1) ... 326s Setting up libhdf5-hl-310:ppc64el (1.14.6+repack-2) ... 326s Setting up libjpeg-turbo8-dev:ppc64el (2.1.5-4ubuntu3) ... 326s Setting up gcc-15-powerpc64le-linux-gnu (15.2.0-12ubuntu1) ... 326s Setting up python3-all (3.13.9-3) ... 326s Setting up gcc-15 (15.2.0-12ubuntu1) ... 326s Setting up libstdc++-15-dev:ppc64el (15.2.0-12ubuntu1) ... 326s Setting up gcc-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 326s Setting up comerr-dev:ppc64el (2.1-1.47.2-3ubuntu2) ... 326s Setting up libchemps2-3t64:ppc64el (1.8.12-5) ... 326s Setting up zlib1g-dev:ppc64el (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 326s Setting up chemps2 (1.8.12-5) ... 326s Setting up cpp (4:15.2.0-4ubuntu1) ... 326s Setting up libjpeg8-dev:ppc64el (8c-2ubuntu11) ... 326s Setting up python3-chemps2:ppc64el (1.8.12-5) ... 326s Setting up krb5-multidev:ppc64el (1.22.1-2) ... 326s Setting up libhdf5-hl-cpp-310:ppc64el (1.14.6+repack-2) ... 326s Setting up g++-15-powerpc64le-linux-gnu (15.2.0-12ubuntu1) ... 326s Setting up libhdf5-hl-fortran-310:ppc64el (1.14.6+repack-2) ... 326s Setting up libchemps2-dev (1.8.12-5) ... 326s Setting up libjpeg-dev:ppc64el (8c-2ubuntu11) ... 326s Setting up gcc (4:15.2.0-4ubuntu1) ... 326s Setting up libkrb5-dev:ppc64el (1.22.1-2) ... 326s Setting up librtmp-dev:ppc64el (2.4+20151223.gitfa8646d.1-3) ... 326s Setting up libssh2-1-dev:ppc64el (1.11.1-1build1) ... 326s Setting up g++-15 (15.2.0-12ubuntu1) ... 326s Setting up g++-powerpc64le-linux-gnu (4:15.2.0-4ubuntu1) ... 326s Setting up libcurl4-openssl-dev:ppc64el (8.18.0-1ubuntu1) ... 326s Setting up libhdf5-dev (1.14.6+repack-2) ... 326s 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 326s Setting up g++ (4:15.2.0-4ubuntu1) ... 326s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 326s Processing triggers for libc-bin (2.42-2ubuntu4) ... 326s Processing triggers for systemd (259-1ubuntu3) ... 326s Processing triggers for man-db (2.13.1-1build1) ... 327s Processing triggers for install-info (7.2-5) ... 328s autopkgtest [19:27:21]: test libtest: [----------------------- 329s 329s SRCDIR="$(pwd)" 329s cd $AUTOPKGTEST_TMP 329s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 329s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 329s cp $SRCDIR/debian/tests/CMakeLists.txt . 329s 329s cmake . 329s CMake Error at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 329s Compatibility with CMake < 3.5 has been removed from CMake. 329s 329s Update the VERSION argument value. Or, use the ... syntax 329s to tell CMake that the project requires at least but has been updated 329s to work with policies introduced by or earlier. 329s 329s Or, add -DCMAKE_POLICY_VERSION_MINIMUM=3.5 to try configuring anyway. 329s 329s 329s -- Configuring incomplete, errors occurred! 329s autopkgtest [19:27:22]: test libtest: -----------------------] 329s libtest FAIL non-zero exit status 1 329s autopkgtest [19:27:22]: test libtest: - - - - - - - - - - results - - - - - - - - - - 330s autopkgtest [19:27:23]: test pytest: preparing testbed 330s Reading package lists... 330s Building dependency tree... 330s Reading state information... 330s Solving dependencies... 330s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 331s autopkgtest [19:27:24]: test pytest: [----------------------- 331s 331s SRCDIR="$(pwd)" 331s cd $AUTOPKGTEST_TMP 331s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 331s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 331s 331s python3 pytest.py 331s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 331s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 331s 331s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 331s Copyright (C) 2013-2021 Sebastian Wouters 331s 331s This program is free software; you can redistribute it and/or modify 331s it under the terms of the GNU General Public License as published by 331s the Free Software Foundation; either version 2 of the License, or 331s (at your option) any later version. 331s 331s This program is distributed in the hope that it will be useful, 331s but WITHOUT ANY WARRANTY; without even the implied warranty of 331s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 331s GNU General Public License for more details. 331s 331s You should have received a copy of the GNU General Public License along 331s with this program; if not, write to the Free Software Foundation, Inc., 331s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 331s 331s Stats: nIt(DAVIDSON) = 9 331s Energy at sites (7, 8) is -32.2518847872779 331s Stats: nIt(DAVIDSON) = 17 331s Energy at sites (6, 7) is -34.0999455789835 331s Stats: nIt(DAVIDSON) = 26 331s Energy at sites (5, 6) is -37.764897458381 332s Stats: nIt(DAVIDSON) = 27 332s Energy at sites (4, 5) is -38.5096883398715 332s Stats: nIt(DAVIDSON) = 41 332s Energy at sites (3, 4) is -39.8065914475182 332s Stats: nIt(DAVIDSON) = 10 332s Energy at sites (2, 3) is -39.8067236623129 332s Stats: nIt(DAVIDSON) = 2 332s Energy at sites (1, 2) is -39.8067236589015 332s ****************************************************************** 332s *** Information on left sweep 0 of instruction 0: 332s *** Elapsed wall time = 0.323222 seconds 332s *** |--> S.join = 0.003168 seconds 332s *** |--> S.solve = 0.295501 seconds 332s *** |--> S.split = 0.00085 seconds 332s *** |--> Tensor update = 0.023553 seconds 332s *** |--> create = 0.005585 seconds 332s *** |--> destroy = 0.000708 seconds 332s *** |--> disk write = 0.004979 seconds 332s *** |--> disk read = 0.004369 seconds 332s *** |--> calc = 0.007907 seconds 332s *** Disk write bandwidth = 65.9324338000854 MB/s 332s *** Disk read bandwidth = 75.3998619982405 MB/s 332s *** Minimum energy = -39.8067236623129 332s *** Maximum discarded weight = 0 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (0, 1) is -39.8067236589015 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (1, 2) is -39.8067236589015 332s Stats: nIt(DAVIDSON) = 3 332s Energy at sites (2, 3) is -39.8067236623184 332s Stats: nIt(DAVIDSON) = 6 332s Energy at sites (3, 4) is -39.8067842160335 332s Stats: nIt(DAVIDSON) = 6 332s Energy at sites (4, 5) is -39.8067888173626 332s Stats: nIt(DAVIDSON) = 3 332s Energy at sites (5, 6) is -39.8067869950247 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (6, 7) is -39.8067869950247 332s ****************************************************************** 332s *** Information on right sweep 0 of instruction 0: 332s *** Elapsed wall time = 0.069237 seconds 332s *** |--> S.join = 0.000374 seconds 332s *** |--> S.solve = 0.049075 seconds 332s *** |--> S.split = 0.000867 seconds 332s *** |--> Tensor update = 0.018787 seconds 332s *** |--> create = 0.00560500000000005 seconds 332s *** |--> destroy = 0.000706 seconds 332s *** |--> disk write = 0.004736 seconds 332s *** |--> disk read = 0.004448 seconds 332s *** |--> calc = 0.003286 seconds 332s *** Disk write bandwidth = 59.3404512147646 MB/s 332s *** Disk read bandwidth = 73.8034145437556 MB/s 332s *** Minimum energy = -39.8067888173626 332s *** Maximum discarded weight = 3.77444653640367e-06 332s *** Energy difference with respect to previous leftright sweep = 39.8067869950247 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (7, 8) is -39.8067869950247 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (6, 7) is -39.8067869950244 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (5, 6) is -39.8067869950218 332s Stats: nIt(DAVIDSON) = 4 332s Energy at sites (4, 5) is -39.8067888173403 332s Stats: nIt(DAVIDSON) = 6 332s Energy at sites (3, 4) is -39.8068101132868 332s Stats: nIt(DAVIDSON) = 4 332s Energy at sites (2, 3) is -39.8067854935673 332s Stats: nIt(DAVIDSON) = 2 332s Energy at sites (1, 2) is -39.8067854923937 332s ****************************************************************** 332s *** Information on left sweep 1 of instruction 0: 332s *** Elapsed wall time = 0.062749 seconds 332s *** |--> S.join = 0.000372 seconds 332s *** |--> S.solve = 0.042776 seconds 332s *** |--> S.split = 0.000924 seconds 332s *** |--> Tensor update = 0.018566 seconds 332s *** |--> create = 0.005415 seconds 332s *** |--> destroy = 0.000686 seconds 332s *** |--> disk write = 0.004644 seconds 332s *** |--> disk read = 0.004443 seconds 332s *** |--> calc = 0.003371 seconds 332s *** Disk write bandwidth = 59.8523043846899 MB/s 332s *** Disk read bandwidth = 63.2537422806944 MB/s 332s *** Minimum energy = -39.8068101132868 332s *** Maximum discarded weight = 3.71374723403369e-06 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (0, 1) is -39.8067854923567 332s Stats: nIt(DAVIDSON) = 2 332s Energy at sites (1, 2) is -39.8067854923938 332s Stats: nIt(DAVIDSON) = 3 332s Energy at sites (2, 3) is -39.80678549357 332s Stats: nIt(DAVIDSON) = 6 332s Energy at sites (3, 4) is -39.8068100941475 332s Stats: nIt(DAVIDSON) = 5 332s Energy at sites (4, 5) is -39.8067888433742 332s Stats: nIt(DAVIDSON) = 3 332s Energy at sites (5, 6) is -39.8067870282641 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (6, 7) is -39.8067870282551 332s ****************************************************************** 332s *** Information on right sweep 1 of instruction 0: 332s *** Elapsed wall time = 0.064557 seconds 332s *** |--> S.join = 0.000644 seconds 332s *** |--> S.solve = 0.044162 seconds 332s *** |--> S.split = 0.00091 seconds 332s *** |--> Tensor update = 0.018711 seconds 332s *** |--> create = 0.005462 seconds 332s *** |--> destroy = 0.000693 seconds 332s *** |--> disk write = 0.004709 seconds 332s *** |--> disk read = 0.004532 seconds 332s *** |--> calc = 0.003304 seconds 332s *** Disk write bandwidth = 59.2691677091076 MB/s 332s *** Disk read bandwidth = 61.3314434162621 MB/s 332s *** Minimum energy = -39.8068100941475 332s *** Maximum discarded weight = 3.71450624647913e-06 332s *** Energy difference with respect to previous leftright sweep = 3.32303358163699e-08 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (7, 8) is -39.8067870282521 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (6, 7) is -39.8067870282524 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (5, 6) is -39.8067870282506 332s Stats: nIt(DAVIDSON) = 4 332s Energy at sites (4, 5) is -39.8067888433538 332s Stats: nIt(DAVIDSON) = 6 332s Energy at sites (3, 4) is -39.8068100940765 332s Stats: nIt(DAVIDSON) = 4 332s Energy at sites (2, 3) is -39.8067854950915 332s Stats: nIt(DAVIDSON) = 2 332s Energy at sites (1, 2) is -39.8067854940683 332s ****************************************************************** 332s *** Information on left sweep 2 of instruction 0: 332s *** Elapsed wall time = 0.080443 seconds 332s *** |--> S.join = 0.000431 seconds 332s *** |--> S.solve = 0.049358 seconds 332s *** |--> S.split = 0.001023 seconds 332s *** |--> Tensor update = 0.029487 seconds 332s *** |--> create = 0.005623 seconds 332s *** |--> destroy = 0.000696 seconds 332s *** |--> disk write = 0.015119 seconds 332s *** |--> disk read = 0.004428 seconds 332s *** |--> calc = 0.003609 seconds 332s *** Disk write bandwidth = 18.4041039717719 MB/s 332s *** Disk read bandwidth = 63.0303773130505 MB/s 332s *** Minimum energy = -39.8068100940765 332s *** Maximum discarded weight = 3.7146210583042e-06 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (0, 1) is -39.8067854940302 332s Stats: nIt(DAVIDSON) = 2 332s Energy at sites (1, 2) is -39.8067854940684 332s Stats: nIt(DAVIDSON) = 3 332s Energy at sites (2, 3) is -39.8067854950937 332s Stats: nIt(DAVIDSON) = 6 332s Energy at sites (3, 4) is -39.8068101131505 332s Stats: nIt(DAVIDSON) = 5 332s Energy at sites (4, 5) is -39.8067888432124 332s Stats: nIt(DAVIDSON) = 3 332s Energy at sites (5, 6) is -39.8067870280674 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (6, 7) is -39.8067870280577 332s ****************************************************************** 332s *** Information on right sweep 2 of instruction 0: 332s *** Elapsed wall time = 0.065068 seconds 332s *** |--> S.join = 0.001212 seconds 332s *** |--> S.solve = 0.044195 seconds 332s *** |--> S.split = 0.000884 seconds 332s *** |--> Tensor update = 0.018653 seconds 332s *** |--> create = 0.005532 seconds 332s *** |--> destroy = 0.000717 seconds 332s *** |--> disk write = 0.004797 seconds 332s *** |--> disk read = 0.004409 seconds 332s *** |--> calc = 0.003193 seconds 332s *** Disk write bandwidth = 58.5858613619189 MB/s 332s *** Disk read bandwidth = 63.1099224198727 MB/s 332s *** Minimum energy = -39.8068101131505 332s *** Maximum discarded weight = 3.71288101786712e-06 332s *** Energy difference with respect to previous leftright sweep = 1.97388771994156e-10 332s ****************************************************************** 332s *** Information on completed instruction 0: 332s *** The reduced virtual dimension DSU(2) = 30 332s *** The total number of reduced MPS variables = 1176 332s *** Minimum energy encountered during all instructions = -39.8068101132868 332s *** Minimum energy encountered during the last sweep = -39.8068101131505 332s *** Maximum discarded weight during the last sweep = 3.71288101786712e-06 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (7, 8) is -39.8067870280539 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (6, 7) is -39.8067870280539 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (5, 6) is -39.8067870280539 332s Stats: nIt(DAVIDSON) = 4 332s Energy at sites (4, 5) is -39.806788843192 332s Stats: nIt(DAVIDSON) = 6 332s Energy at sites (3, 4) is -39.8068130011783 332s Stats: nIt(DAVIDSON) = 4 332s Energy at sites (2, 3) is -39.8068131126825 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (1, 2) is -39.8068131126825 332s ****************************************************************** 332s *** Information on left sweep 0 of instruction 1: 332s *** Elapsed wall time = 0.079471 seconds 332s *** |--> S.join = 0.001459 seconds 332s *** |--> S.solve = 0.055125 seconds 332s *** |--> S.split = 0.000931 seconds 332s *** |--> Tensor update = 0.021828 seconds 332s *** |--> create = 0.005543 seconds 332s *** |--> destroy = 0.000756 seconds 332s *** |--> disk write = 0.005184 seconds 332s *** |--> disk read = 0.004352 seconds 332s *** |--> calc = 0.005986 seconds 332s *** Disk write bandwidth = 165.338869448061 MB/s 332s *** Disk read bandwidth = 64.5763733807732 MB/s 332s *** Minimum energy = -39.8068131126825 332s *** Maximum discarded weight = 0 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (0, 1) is -39.8068131126825 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (1, 2) is -39.8068131126825 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (2, 3) is -39.8068131126825 332s Stats: nIt(DAVIDSON) = 3 332s Energy at sites (3, 4) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (4, 5) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (5, 6) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (6, 7) is -39.8068131148455 332s ****************************************************************** 332s *** Information on right sweep 0 of instruction 1: 332s *** Elapsed wall time = 0.048511 seconds 332s *** |--> S.join = 0.000367 seconds 332s *** |--> S.solve = 0.024538 seconds 332s *** |--> S.split = 0.000971 seconds 332s *** |--> Tensor update = 0.022514 seconds 332s *** |--> create = 0.005597 seconds 332s *** |--> destroy = 0.000724 seconds 332s *** |--> disk write = 0.005026 seconds 332s *** |--> disk read = 0.004493 seconds 332s *** |--> calc = 0.006663 seconds 332s *** Disk write bandwidth = 173.003276031045 MB/s 332s *** Disk read bandwidth = 190.767126467561 MB/s 332s *** Minimum energy = -39.8068131148455 332s *** Maximum discarded weight = 0 332s *** Energy difference with respect to previous leftright sweep = 2.60867878623117e-05 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (7, 8) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (6, 7) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (5, 6) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (4, 5) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (3, 4) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (2, 3) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (1, 2) is -39.8068131148455 332s ****************************************************************** 332s *** Information on left sweep 1 of instruction 1: 332s *** Elapsed wall time = 0.039929 seconds 332s *** |--> S.join = 0.000383 seconds 332s *** |--> S.solve = 0.016784 seconds 332s *** |--> S.split = 0.00105 seconds 332s *** |--> Tensor update = 0.021584 seconds 332s *** |--> create = 0.005634 seconds 332s *** |--> destroy = 0.000752 seconds 332s *** |--> disk write = 0.005207 seconds 332s *** |--> disk read = 0.004501 seconds 332s *** |--> calc = 0.005484 seconds 332s *** Disk write bandwidth = 166.769743835672 MB/s 332s *** Disk read bandwidth = 193.182507294386 MB/s 332s *** Minimum energy = -39.8068131148455 332s *** Maximum discarded weight = 0 332s ****************************************************************** 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (0, 1) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (1, 2) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (2, 3) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (3, 4) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (4, 5) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (5, 6) is -39.8068131148455 332s Stats: nIt(DAVIDSON) = 1 332s Energy at sites (6, 7) is -39.8068131148455 332s ****************************************************************** 332s *** Information on right sweep 1 of instruction 1: 332s *** Elapsed wall time = 0.040529 seconds 332s *** |--> S.join = 0.000386 seconds 332s *** |--> S.solve = 0.016695 seconds 332s *** |--> S.split = 0.000945 seconds 332s *** |--> Tensor update = 0.022388 seconds 332s *** |--> create = 0.00556 seconds 332s *** |--> destroy = 0.000766 seconds 332s *** |--> disk write = 0.005184 seconds 332s *** |--> disk read = 0.004519 seconds 332s *** |--> calc = 0.006353 seconds 332s *** Disk write bandwidth = 167.730413837197 MB/s 332s *** Disk read bandwidth = 192.159782286423 MB/s 332s *** Minimum energy = -39.8068131148455 332s *** Maximum discarded weight = 0 332s *** Energy difference with respect to previous leftright sweep = 0 332s ****************************************************************** 332s *** Information on completed instruction 1: 332s *** The reduced virtual dimension DSU(2) = 1000 332s *** The total number of reduced MPS variables = 3039 332s *** Minimum energy encountered during all instructions = -39.8068131148455 332s *** Minimum energy encountered during the last sweep = -39.8068131148455 332s *** Maximum discarded weight during the last sweep = 0 332s ****************************************************************** 332s ******************************************** 332s *** 2-RDM and Correlations calculation *** 332s ******************************************** 332s N(N-1) = 90 332s Double trace of DMRG 2-RDM = 90 332s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148455 332s NOON of irrep A1 = [ 1.99996665510934 , 1.98461561127672 , 1.97509347347203 , 0.0231250698967762 , 0.0207621030021288 ]. 332s NOON of irrep B1 = [ 1.97509347237801 , 0.0231250712366219 ]. 332s NOON of irrep B2 = [ 1.97509347241792 , 0.0231250712104578 ]. 332s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.00035626393391158 , 0.0847583121484023 , 0.120934362653316 , 0.113929839464997 , 0.107031856797685 , 0.10812427573025 , 0.103689942898582 , 0.10812427557544 , 0.103689942777147 ]. 332s Idistance(0) = 0.834026515251835 332s Idistance(1) = 2.05210412853482 332s Idistance(2) = 7.44398080229804 332s *************************************************** 332s *** Timing information 2-RDM and Correlations *** 332s *************************************************** 332s *** Elapsed wall time = 0.066274 seconds 332s *** |--> MPS gauge change = 0.000778 seconds 332s *** |--> Diagram calc = 0.013254 seconds 332s *** |--> Tensor update = 0.0517 seconds 332s *** |--> create = 0.012891 seconds 332s *** |--> destroy = 0.001545 seconds 332s *** |--> disk write = 0.012077 seconds 332s *** |--> disk read = 0.010969 seconds 332s *** |--> calc = 0.014171 seconds 332s *** Disk write bandwidth = 145.643922364049 MB/s 332s *** Disk read bandwidth = 160.355697911444 MB/s 332s *************************************************** 332s FCI::Startup : Number of variables in the FCI vector = 4076 332s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 332s FCI::matvec : Wall time = 0.002357 seconds 332s FCI::matvec : Wall time = 0.00232 seconds 332s FCI::matvec : Wall time = 0.002306 seconds 332s FCI::matvec : Wall time = 0.00226 seconds 332s FCI::matvec : Wall time = 0.002344 seconds 332s FCI::matvec : Wall time = 0.002258 seconds 332s FCI::matvec : Wall time = 0.002263 seconds 332s FCI::matvec : Wall time = 0.002258 seconds 332s FCI::matvec : Wall time = 0.0023 seconds 332s FCI::matvec : Wall time = 0.002349 seconds 332s FCI::matvec : Wall time = 0.002316 seconds 332s FCI::matvec : Wall time = 0.002332 seconds 332s FCI::matvec : Wall time = 0.002373 seconds 332s FCI::matvec : Wall time = 0.002357 seconds 332s FCI::matvec : Wall time = 0.002429 seconds 332s FCI::matvec : Wall time = 0.00239 seconds 332s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 332s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = 1.10388649319305e-19 and intended S(S+1) = 0 332s FCI::Fill2RDM : Wall time = 0.014633 seconds 332s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148451 332s Info on DMRG::operators rm call to system: 0 332s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.2348289532242781e-07 332s ================> Did test 3 succeed : yes 332s 333s autopkgtest [19:27:26]: test pytest: -----------------------] 333s pytest PASS 333s autopkgtest [19:27:26]: test pytest: - - - - - - - - - - results - - - - - - - - - - 333s autopkgtest [19:27:26]: test bintest: preparing testbed 334s Reading package lists... 334s Building dependency tree... 334s Reading state information... 334s Solving dependencies... 334s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 335s autopkgtest [19:27:28]: test bintest: [----------------------- 335s 335s SRCDIR="$(pwd)" 335s cd $AUTOPKGTEST_TMP 335s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 335s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 335s 335s chemps2 --file=bintest.input 335s 335s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 335s 335s FCIDUMP = N2.CCPVDZ.FCIDUMP 335s GROUP = d2h 335s MULTIPLICITY = 1 335s NELECTRONS = 14 335s IRREP = Ag 335s EXCITATION = 0 335s SWEEP_STATES = [ 500 ; 1000 ] 335s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 335s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 335s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 335s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 335s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 335s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 335s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 335s SCF_STATE_AVG = FALSE 335s SCF_DIIS_THR = 0.01 335s SCF_GRAD_THR = 1e-07 335s SCF_MAX_ITER = 50 335s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 335s SCF_MOLDEN = 335s CASPT2_CALC = TRUE 335s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 335s CASPT2_IPEA = 0 335s CASPT2_IMAG = 0 335s CASPT2_CHECKPT = TRUE 335s CASPT2_CUMUL = FALSE 335s PRINT_CORR = FALSE 335s TMP_FOLDER = /tmp 335s 335s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 335s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 335s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 335s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 335s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 335s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 335s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 335s EdmistonRuedenberg::Optimize : Cost function at start = 6.37340872986579 335s Cost function at stop = 6.99966515471459 335s Gradient norm = 2.96822941457819e-09 after 7 iterations. 335s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.444622762159524 335s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958618201 335s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 335s 335s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 335s Copyright (C) 2013-2021 Sebastian Wouters 335s 335s This program is free software; you can redistribute it and/or modify 335s it under the terms of the GNU General Public License as published by 335s the Free Software Foundation; either version 2 of the License, or 335s (at your option) any later version. 335s 335s This program is distributed in the hope that it will be useful, 335s but WITHOUT ANY WARRANTY; without even the implied warranty of 335s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 335s GNU General Public License for more details. 335s 335s You should have received a copy of the GNU General Public License along 335s with this program; if not, write to the Free Software Foundation, Inc., 335s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 335s 335s Stats: nIt(DAVIDSON) = 7 335s Energy at sites (10, 11) is -102.810663088725 335s Stats: nIt(DAVIDSON) = 16 335s Energy at sites (9, 10) is -103.074747998094 335s Stats: nIt(DAVIDSON) = 23 335s Energy at sites (8, 9) is -103.725147528851 336s Stats: nIt(DAVIDSON) = 15 336s Energy at sites (7, 8) is -105.377800228828 336s Stats: nIt(DAVIDSON) = 28 336s Energy at sites (6, 7) is -107.844500103414 341s Stats: nIt(DAVIDSON) = 32 341s Energy at sites (5, 6) is -109.099680651909 342s Stats: nIt(DAVIDSON) = 8 342s Energy at sites (4, 5) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (3, 4) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (2, 3) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (1, 2) is -109.099687575555 342s ****************************************************************** 342s *** Information on left sweep 0 of instruction 0: 342s *** Elapsed wall time = 6.420676 seconds 342s *** |--> S.join = 0.001597 seconds 342s *** |--> S.solve = 6.247722 seconds 342s *** |--> S.split = 0.008974 seconds 342s *** |--> Tensor update = 0.162267 seconds 342s *** |--> create = 0.031567 seconds 342s *** |--> destroy = 0.002183 seconds 342s *** |--> disk write = 0.02002 seconds 342s *** |--> disk read = 0.010349 seconds 342s *** |--> calc = 0.098135 seconds 342s *** Disk write bandwidth = 946.805574796297 MB/s 342s *** Disk read bandwidth = 1831.87004264074 MB/s 342s *** Minimum energy = -109.099687575555 342s *** Maximum discarded weight = 0 342s ****************************************************************** 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (0, 1) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (1, 2) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (2, 3) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (3, 4) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (4, 5) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (5, 6) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (6, 7) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (7, 8) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (8, 9) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (9, 10) is -109.099687575555 342s ****************************************************************** 342s *** Information on right sweep 0 of instruction 0: 342s *** Elapsed wall time = 0.586003 seconds 342s *** |--> S.join = 0.002051 seconds 342s *** |--> S.solve = 0.312817 seconds 342s *** |--> S.split = 0.008696 seconds 342s *** |--> Tensor update = 0.262339 seconds 342s *** |--> create = 0.032042 seconds 342s *** |--> destroy = 0.002116 seconds 342s *** |--> disk write = 0.019603 seconds 342s *** |--> disk read = 0.010421 seconds 342s *** |--> calc = 0.198139 seconds 342s *** Disk write bandwidth = 967.098049854056 MB/s 342s *** Disk read bandwidth = 1818.92789630764 MB/s 342s *** Minimum energy = -109.099687575555 342s *** Maximum discarded weight = 0 342s *** Energy difference with respect to previous leftright sweep = 109.099687575555 342s ****************************************************************** 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (10, 11) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (9, 10) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (8, 9) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (7, 8) is -109.099687575555 342s Stats: nIt(DAVIDSON) = 1 342s Energy at sites (6, 7) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (5, 6) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (4, 5) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (3, 4) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (2, 3) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (1, 2) is -109.099687575555 343s ****************************************************************** 343s *** Information on left sweep 1 of instruction 0: 343s *** Elapsed wall time = 0.476694 seconds 343s *** |--> S.join = 0.00161 seconds 343s *** |--> S.solve = 0.313117 seconds 343s *** |--> S.split = 0.008734 seconds 343s *** |--> Tensor update = 0.153138 seconds 343s *** |--> create = 0.031543 seconds 343s *** |--> destroy = 0.002379 seconds 343s *** |--> disk write = 0.020042 seconds 343s *** |--> disk read = 0.011157 seconds 343s *** |--> calc = 0.088003 seconds 343s *** Disk write bandwidth = 945.76627120157 MB/s 343s *** Disk read bandwidth = 1699.20436239931 MB/s 343s *** Minimum energy = -109.099687575555 343s *** Maximum discarded weight = 0 343s ****************************************************************** 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (0, 1) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (1, 2) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (2, 3) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (3, 4) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (4, 5) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (5, 6) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (6, 7) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (7, 8) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (8, 9) is -109.099687575555 343s Stats: nIt(DAVIDSON) = 1 343s Energy at sites (9, 10) is -109.099687575555 343s ****************************************************************** 343s *** Information on right sweep 1 of instruction 0: 343s *** Elapsed wall time = 0.601744 seconds 343s *** |--> S.join = 0.001588 seconds 343s *** |--> S.solve = 0.321296 seconds 343s *** |--> S.split = 0.008737 seconds 343s *** |--> Tensor update = 0.269738 seconds 343s *** |--> create = 0.031824 seconds 343s *** |--> destroy = 0.002622 seconds 343s *** |--> disk write = 0.023468 seconds 343s *** |--> disk read = 0.01117 seconds 343s *** |--> calc = 0.200632 seconds 343s *** Disk write bandwidth = 807.824402219578 MB/s 343s *** Disk read bandwidth = 1696.96039457671 MB/s 343s *** Minimum energy = -109.099687575555 343s *** Maximum discarded weight = 0 343s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 343s ****************************************************************** 343s *** Information on completed instruction 0: 343s *** The reduced virtual dimension DSU(2) = 500 343s *** The total number of reduced MPS variables = 42088 343s *** Minimum energy encountered during all instructions = -109.099687575555 343s *** Minimum energy encountered during the last sweep = -109.099687575555 343s *** Maximum discarded weight during the last sweep = 0 343s ****************************************************************** 343s Stats: nIt(DAVIDSON) = 6 343s Energy at sites (10, 11) is -109.099687575557 343s Stats: nIt(DAVIDSON) = 8 343s Energy at sites (9, 10) is -109.099687575559 344s Stats: nIt(DAVIDSON) = 9 344s Energy at sites (8, 9) is -109.099687575561 344s Stats: nIt(DAVIDSON) = 12 344s Energy at sites (7, 8) is -109.099687575566 344s Stats: nIt(DAVIDSON) = 15 344s Energy at sites (6, 7) is -109.099687575569 346s Stats: nIt(DAVIDSON) = 14 346s Energy at sites (5, 6) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 8 347s Energy at sites (4, 5) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (3, 4) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (2, 3) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (1, 2) is -109.099687575573 347s ****************************************************************** 347s *** Information on left sweep 0 of instruction 1: 347s *** Elapsed wall time = 3.449413 seconds 347s *** |--> S.join = 0.00156 seconds 347s *** |--> S.solve = 3.279639 seconds 347s *** |--> S.split = 0.008493 seconds 347s *** |--> Tensor update = 0.159161 seconds 347s *** |--> create = 0.031994 seconds 347s *** |--> destroy = 0.002194 seconds 347s *** |--> disk write = 0.020545 seconds 347s *** |--> disk read = 0.012428 seconds 347s *** |--> calc = 0.091982 seconds 347s *** Disk write bandwidth = 922.611224503377 MB/s 347s *** Disk read bandwidth = 1525.42831278477 MB/s 347s *** Minimum energy = -109.099687575573 347s *** Maximum discarded weight = 0 347s ****************************************************************** 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (0, 1) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (1, 2) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (2, 3) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (3, 4) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (4, 5) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (5, 6) is -109.099687575573 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (6, 7) is -109.099687575573 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (7, 8) is -109.099687575573 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (8, 9) is -109.099687575573 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (9, 10) is -109.099687575573 348s ****************************************************************** 348s *** Information on right sweep 0 of instruction 1: 348s *** Elapsed wall time = 0.591047 seconds 348s *** |--> S.join = 0.003998 seconds 348s *** |--> S.solve = 0.313869 seconds 348s *** |--> S.split = 0.008409 seconds 348s *** |--> Tensor update = 0.264323 seconds 348s *** |--> create = 0.03295 seconds 348s *** |--> destroy = 0.002086 seconds 348s *** |--> disk write = 0.019596 seconds 348s *** |--> disk read = 0.010431 seconds 348s *** |--> calc = 0.199242 seconds 348s *** Disk write bandwidth = 967.443512517303 MB/s 348s *** Disk read bandwidth = 1817.18412495656 MB/s 348s *** Minimum energy = -109.099687575573 348s *** Maximum discarded weight = 0 348s *** Energy difference with respect to previous leftright sweep = 1.73656644619768e-11 348s ****************************************************************** 348s *** Information on completed instruction 1: 348s *** The reduced virtual dimension DSU(2) = 1000 348s *** The total number of reduced MPS variables = 42088 348s *** Minimum energy encountered during all instructions = -109.099687575573 348s *** Minimum energy encountered during the last sweep = -109.099687575573 348s *** Maximum discarded weight during the last sweep = 0 348s ****************************************************************** 348s ******************************************** 348s *** 2-RDM and Correlations calculation *** 348s ******************************************** 348s N(N-1) = 90 348s Double trace of DMRG 2-RDM = 90 348s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 348s NOON of irrep Ag = [ 1.99138016939312 , 1.9774543517849 , 0.00881882832713941 , 0.00388042269327476 ]. 348s NOON of irrep B2g = [ 0.0590230249078718 ]. 348s NOON of irrep B3g = [ 0.0590230249078722 ]. 348s NOON of irrep B1u = [ 1.97882815432486 , 0.0197796460315199 , 0.00616290734234147 , 0.000472709373773552 ]. 348s NOON of irrep B2u = [ 1.94758838045667 ]. 348s NOON of irrep B3u = [ 1.94758838045667 ]. 348s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039928046979 , 1.34276475236638 , 0.8436819994513 , 1.11065680508517 , 0.219549550729406 , 0.219549550729406 , 0.651846653126343 , 1.11454423098489 , 1.38528984299568 , 0.840595719079055 , 0.205893588663253 , 0.205893588663254 ]. 348s Idistance(0) = 8.15621982390068 348s Idistance(1) = 11.0509321260008 348s Idistance(2) = 19.6710346050877 348s *************************************************** 348s *** Timing information 2-RDM and Correlations *** 348s *************************************************** 348s *** Elapsed wall time = 0.708567 seconds 348s *** |--> MPS gauge change = 0.004862 seconds 348s *** |--> Diagram calc = 0.197782 seconds 348s *** |--> Tensor update = 0.504777 seconds 348s *** |--> create = 0.069596 seconds 348s *** |--> destroy = 0.004504 seconds 348s *** |--> disk write = 0.041814 seconds 348s *** |--> disk read = 0.025621 seconds 348s *** |--> calc = 0.363126 seconds 348s *** Disk write bandwidth = 907.279043917894 MB/s 348s *** Disk read bandwidth = 1480.69809696666 MB/s 348s *************************************************** 348s Info on DMRG::operators rm call to system: 0 348s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633382625 348s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 25 Davidson iterations. 348s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996939255 348s EdmistonRuedenberg::Optimize : Cost function at start = 6.76682153122506 348s Cost function at stop = 7.43226221253659 348s Gradient norm = 1.94266007322706e-13 after 8 iterations. 348s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.314175012279387 348s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659835757 348s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 348s 348s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 348s Copyright (C) 2013-2021 Sebastian Wouters 348s 348s This program is free software; you can redistribute it and/or modify 348s it under the terms of the GNU General Public License as published by 348s the Free Software Foundation; either version 2 of the License, or 348s (at your option) any later version. 348s 348s This program is distributed in the hope that it will be useful, 348s but WITHOUT ANY WARRANTY; without even the implied warranty of 348s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 348s GNU General Public License for more details. 348s 348s You should have received a copy of the GNU General Public License along 348s with this program; if not, write to the Free Software Foundation, Inc., 348s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 348s 349s Stats: nIt(DAVIDSON) = 8 349s Energy at sites (10, 11) is -102.637982889098 349s Stats: nIt(DAVIDSON) = 17 349s Energy at sites (9, 10) is -102.781604621414 349s Stats: nIt(DAVIDSON) = 17 349s Energy at sites (8, 9) is -103.983033927839 349s Stats: nIt(DAVIDSON) = 20 349s Energy at sites (7, 8) is -105.733721449854 349s Stats: nIt(DAVIDSON) = 24 349s Energy at sites (6, 7) is -107.808494801081 354s Stats: nIt(DAVIDSON) = 31 354s Energy at sites (5, 6) is -109.14330818726 355s Stats: nIt(DAVIDSON) = 8 355s Energy at sites (4, 5) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (3, 4) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (2, 3) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (1, 2) is -109.143312452714 355s ****************************************************************** 355s *** Information on left sweep 0 of instruction 0: 355s *** Elapsed wall time = 6.18484 seconds 355s *** |--> S.join = 0.003481 seconds 355s *** |--> S.solve = 6.01682 seconds 355s *** |--> S.split = 0.009004 seconds 355s *** |--> Tensor update = 0.155168 seconds 355s *** |--> create = 0.031424 seconds 355s *** |--> destroy = 0.002131 seconds 355s *** |--> disk write = 0.02009 seconds 355s *** |--> disk read = 0.010203 seconds 355s *** |--> calc = 0.091298 seconds 355s *** Disk write bandwidth = 943.506600668085 MB/s 355s *** Disk read bandwidth = 1858.08321780742 MB/s 355s *** Minimum energy = -109.143312452714 355s *** Maximum discarded weight = 0 355s ****************************************************************** 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (0, 1) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (1, 2) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (2, 3) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (3, 4) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (4, 5) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (5, 6) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (6, 7) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (7, 8) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (8, 9) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (9, 10) is -109.143312452714 355s ****************************************************************** 355s *** Information on right sweep 0 of instruction 0: 355s *** Elapsed wall time = 0.594513 seconds 355s *** |--> S.join = 0.00174 seconds 355s *** |--> S.solve = 0.313046 seconds 355s *** |--> S.split = 0.008867 seconds 355s *** |--> Tensor update = 0.27045 seconds 355s *** |--> create = 0.031757 seconds 355s *** |--> destroy = 0.002334 seconds 355s *** |--> disk write = 0.025626 seconds 355s *** |--> disk read = 0.010502 seconds 355s *** |--> calc = 0.200214 seconds 355s *** Disk write bandwidth = 739.796420482676 MB/s 355s *** Disk read bandwidth = 1804.89883902322 MB/s 355s *** Minimum energy = -109.143312452714 355s *** Maximum discarded weight = 0 355s *** Energy difference with respect to previous leftright sweep = 109.143312452714 355s ****************************************************************** 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (10, 11) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (9, 10) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (8, 9) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (7, 8) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (6, 7) is -109.143312452714 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (5, 6) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (4, 5) is -109.143312452713 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (3, 4) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (2, 3) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (1, 2) is -109.143312452714 356s ****************************************************************** 356s *** Information on left sweep 1 of instruction 0: 356s *** Elapsed wall time = 0.489397 seconds 356s *** |--> S.join = 0.001625 seconds 356s *** |--> S.solve = 0.31277 seconds 356s *** |--> S.split = 0.009464 seconds 356s *** |--> Tensor update = 0.165083 seconds 356s *** |--> create = 0.031579 seconds 356s *** |--> destroy = 0.012971 seconds 356s *** |--> disk write = 0.020212 seconds 356s *** |--> disk read = 0.010344 seconds 356s *** |--> calc = 0.089966 seconds 356s *** Disk write bandwidth = 937.811577648025 MB/s 356s *** Disk read bandwidth = 1832.75551733266 MB/s 356s *** Minimum energy = -109.143312452714 356s *** Maximum discarded weight = 0 356s ****************************************************************** 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (0, 1) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (1, 2) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (2, 3) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (3, 4) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (4, 5) is -109.143312452713 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (5, 6) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (6, 7) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (7, 8) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (8, 9) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (9, 10) is -109.143312452714 356s ****************************************************************** 356s *** Information on right sweep 1 of instruction 0: 356s *** Elapsed wall time = 0.588888 seconds 356s *** |--> S.join = 0.001598 seconds 356s *** |--> S.solve = 0.312998 seconds 356s *** |--> S.split = 0.008841 seconds 356s *** |--> Tensor update = 0.264876 seconds 356s *** |--> create = 0.031861 seconds 356s *** |--> destroy = 0.002197 seconds 356s *** |--> disk write = 0.01984 seconds 356s *** |--> disk read = 0.010933 seconds 356s *** |--> calc = 0.200028 seconds 356s *** Disk write bandwidth = 955.545517706102 MB/s 356s *** Disk read bandwidth = 1733.74623684459 MB/s 356s *** Minimum energy = -109.143312452714 356s *** Maximum discarded weight = 0 356s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 356s ****************************************************************** 356s *** Information on completed instruction 0: 356s *** The reduced virtual dimension DSU(2) = 500 356s *** The total number of reduced MPS variables = 42088 356s *** Minimum energy encountered during all instructions = -109.143312452714 356s *** Minimum energy encountered during the last sweep = -109.143312452714 356s *** Maximum discarded weight during the last sweep = 0 356s ****************************************************************** 356s Stats: nIt(DAVIDSON) = 5 356s Energy at sites (10, 11) is -109.143312452714 356s Stats: nIt(DAVIDSON) = 8 356s Energy at sites (9, 10) is -109.143312452716 356s Stats: nIt(DAVIDSON) = 9 356s Energy at sites (8, 9) is -109.143312452717 356s Stats: nIt(DAVIDSON) = 12 356s Energy at sites (7, 8) is -109.143312452719 357s Stats: nIt(DAVIDSON) = 15 357s Energy at sites (6, 7) is -109.143312452723 359s Stats: nIt(DAVIDSON) = 14 359s Energy at sites (5, 6) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 8 360s Energy at sites (4, 5) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (3, 4) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (2, 3) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (1, 2) is -109.143312452728 360s ****************************************************************** 360s *** Information on left sweep 0 of instruction 1: 360s *** Elapsed wall time = 3.412186 seconds 360s *** |--> S.join = 0.004624 seconds 360s *** |--> S.solve = 3.242942 seconds 360s *** |--> S.split = 0.009432 seconds 360s *** |--> Tensor update = 0.154677 seconds 360s *** |--> create = 0.031731 seconds 360s *** |--> destroy = 0.002098 seconds 360s *** |--> disk write = 0.019779 seconds 360s *** |--> disk read = 0.010334 seconds 360s *** |--> calc = 0.090718 seconds 360s *** Disk write bandwidth = 958.342060135592 MB/s 360s *** Disk read bandwidth = 1834.52903728363 MB/s 360s *** Minimum energy = -109.143312452728 360s *** Maximum discarded weight = 0 360s ****************************************************************** 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (0, 1) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (1, 2) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (2, 3) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (3, 4) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (4, 5) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (5, 6) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (6, 7) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (7, 8) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (8, 9) is -109.143312452728 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (9, 10) is -109.143312452728 360s ****************************************************************** 360s *** Information on right sweep 0 of instruction 1: 360s *** Elapsed wall time = 0.640569 seconds 360s *** |--> S.join = 0.003225 seconds 360s *** |--> S.solve = 0.363431 seconds 360s *** |--> S.split = 0.008658 seconds 360s *** |--> Tensor update = 0.264588 seconds 360s *** |--> create = 0.031616 seconds 360s *** |--> destroy = 0.001948 seconds 360s *** |--> disk write = 0.019758 seconds 360s *** |--> disk read = 0.010642 seconds 360s *** |--> calc = 0.200608 seconds 360s *** Disk write bandwidth = 959.511239563168 MB/s 360s *** Disk read bandwidth = 1781.15463328527 MB/s 360s *** Minimum energy = -109.143312452728 360s *** Maximum discarded weight = 0 360s *** Energy difference with respect to previous leftright sweep = 1.3997691894474e-11 360s ****************************************************************** 360s *** Information on completed instruction 1: 360s *** The reduced virtual dimension DSU(2) = 1000 360s *** The total number of reduced MPS variables = 42088 360s *** Minimum energy encountered during all instructions = -109.143312452728 360s *** Minimum energy encountered during the last sweep = -109.143312452728 360s *** Maximum discarded weight during the last sweep = 0 360s ****************************************************************** 360s ******************************************** 360s *** 2-RDM and Correlations calculation *** 360s ******************************************** 361s N(N-1) = 90 361s Double trace of DMRG 2-RDM = 90.0000000000001 361s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 361s NOON of irrep Ag = [ 1.98934081800542 , 1.97543589340285 , 0.00997224133102277 , 0.0042945916876203 ]. 361s NOON of irrep B2g = [ 0.0716418903101417 ]. 361s NOON of irrep B3g = [ 0.0716418903085182 ]. 361s NOON of irrep B1u = [ 1.9777603762052 , 0.0224295801807058 , 0.00741953549934537 , 0.000592114463024357 ]. 361s NOON of irrep B2u = [ 1.93473553430429 ]. 361s NOON of irrep B3u = [ 1.93473553430187 ]. 361s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404573097 , 1.35495486999209 , 1.17745864479976 , 0.911363901455037 , 0.255601236526379 , 0.255601236521693 , 0.693543029923407 , 1.13226800428499 , 1.38170397640071 , 0.689762987046469 , 0.24317698277162 , 0.243176982777985 ]. 361s Idistance(0) = 8.76697176635379 361s Idistance(1) = 11.6059903473106 361s Idistance(2) = 19.8581211348513 361s *************************************************** 361s *** Timing information 2-RDM and Correlations *** 361s *************************************************** 361s *** Elapsed wall time = 0.736525 seconds 361s *** |--> MPS gauge change = 0.008159 seconds 361s *** |--> Diagram calc = 0.198049 seconds 361s *** |--> Tensor update = 0.528637 seconds 361s *** |--> create = 0.0694010000000001 seconds 361s *** |--> destroy = 0.004343 seconds 361s *** |--> disk write = 0.042351 seconds 361s *** |--> disk read = 0.025202 seconds 361s *** |--> calc = 0.387218 seconds 361s *** Disk write bandwidth = 895.774974437034 MB/s 361s *** Disk read bandwidth = 1505.3156869448 MB/s 361s *************************************************** 361s Info on DMRG::operators rm call to system: 0 361s DMRGSCF::construct_gradient : Norm of the gradient = 0.035492862626465 361s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 361s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947318673 361s EdmistonRuedenberg::Optimize : Cost function at start = 7.16250962720106 361s Cost function at stop = 7.72294718493017 361s Gradient norm = 3.98762907352584e-10 after 8 iterations. 361s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.49940104969221 361s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558181337 361s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 361s 361s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 361s Copyright (C) 2013-2021 Sebastian Wouters 361s 361s This program is free software; you can redistribute it and/or modify 361s it under the terms of the GNU General Public License as published by 361s the Free Software Foundation; either version 2 of the License, or 361s (at your option) any later version. 361s 361s This program is distributed in the hope that it will be useful, 361s but WITHOUT ANY WARRANTY; without even the implied warranty of 361s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 361s GNU General Public License for more details. 361s 361s You should have received a copy of the GNU General Public License along 361s with this program; if not, write to the Free Software Foundation, Inc., 361s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 361s 361s Stats: nIt(DAVIDSON) = 8 361s Energy at sites (10, 11) is -102.229163864103 361s Stats: nIt(DAVIDSON) = 13 361s Energy at sites (9, 10) is -102.574887329596 361s Stats: nIt(DAVIDSON) = 16 361s Energy at sites (8, 9) is -103.330983045981 362s Stats: nIt(DAVIDSON) = 20 362s Energy at sites (7, 8) is -105.582795764238 362s Stats: nIt(DAVIDSON) = 27 362s Energy at sites (6, 7) is -107.770310536836 367s Stats: nIt(DAVIDSON) = 36 367s Energy at sites (5, 6) is -109.149372855089 368s Stats: nIt(DAVIDSON) = 8 368s Energy at sites (4, 5) is -109.149378607063 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (3, 4) is -109.149378607063 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (2, 3) is -109.149378607063 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (1, 2) is -109.149378607063 368s ****************************************************************** 368s *** Information on left sweep 0 of instruction 0: 368s *** Elapsed wall time = 6.955873 seconds 368s *** |--> S.join = 0.004516 seconds 368s *** |--> S.solve = 6.787721 seconds 368s *** |--> S.split = 0.008695 seconds 368s *** |--> Tensor update = 0.151877 seconds 368s *** |--> create = 0.031362 seconds 368s *** |--> destroy = 0.002184 seconds 368s *** |--> disk write = 0.019623 seconds 368s *** |--> disk read = 0.010087 seconds 368s *** |--> calc = 0.088603 seconds 368s *** Disk write bandwidth = 965.960740326243 MB/s 368s *** Disk read bandwidth = 1879.45108270934 MB/s 368s *** Minimum energy = -109.149378607063 368s *** Maximum discarded weight = 0 368s ****************************************************************** 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (0, 1) is -109.149378607063 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (1, 2) is -109.149378607063 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (2, 3) is -109.149378607063 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (3, 4) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (4, 5) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (5, 6) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (6, 7) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (7, 8) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (8, 9) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (9, 10) is -109.149378607063 369s ****************************************************************** 369s *** Information on right sweep 0 of instruction 0: 369s *** Elapsed wall time = 0.589812 seconds 369s *** |--> S.join = 0.005507 seconds 369s *** |--> S.solve = 0.311728 seconds 369s *** |--> S.split = 0.008601 seconds 369s *** |--> Tensor update = 0.263452 seconds 369s *** |--> create = 0.031668 seconds 369s *** |--> destroy = 0.002185 seconds 369s *** |--> disk write = 0.019223 seconds 369s *** |--> disk read = 0.010393 seconds 369s *** |--> calc = 0.199964 seconds 369s *** Disk write bandwidth = 986.215630821884 MB/s 369s *** Disk read bandwidth = 1823.8283082288 MB/s 369s *** Minimum energy = -109.149378607063 369s *** Maximum discarded weight = 0 369s *** Energy difference with respect to previous leftright sweep = 109.149378607063 369s ****************************************************************** 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (10, 11) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (9, 10) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (8, 9) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (7, 8) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (6, 7) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (5, 6) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (4, 5) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (3, 4) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (2, 3) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (1, 2) is -109.149378607063 369s ****************************************************************** 369s *** Information on left sweep 1 of instruction 0: 369s *** Elapsed wall time = 0.484165 seconds 369s *** |--> S.join = 0.006091 seconds 369s *** |--> S.solve = 0.311946 seconds 369s *** |--> S.split = 0.008609 seconds 369s *** |--> Tensor update = 0.157097 seconds 369s *** |--> create = 0.031375 seconds 369s *** |--> destroy = 0.002104 seconds 369s *** |--> disk write = 0.019464 seconds 369s *** |--> disk read = 0.010068 seconds 369s *** |--> calc = 0.09407 seconds 369s *** Disk write bandwidth = 973.851603340623 MB/s 369s *** Disk read bandwidth = 1882.99792126431 MB/s 369s *** Minimum energy = -109.149378607063 369s *** Maximum discarded weight = 0 369s ****************************************************************** 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (0, 1) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (1, 2) is -109.149378607063 369s Stats: nIt(DAVIDSON) = 1 369s Energy at sites (2, 3) is -109.149378607063 370s Stats: nIt(DAVIDSON) = 1 370s Energy at sites (3, 4) is -109.149378607063 370s Stats: nIt(DAVIDSON) = 1 370s Energy at sites (4, 5) is -109.149378607063 370s Stats: nIt(DAVIDSON) = 1 370s Energy at sites (5, 6) is -109.149378607063 370s Stats: nIt(DAVIDSON) = 1 370s Energy at sites (6, 7) is -109.149378607063 370s Stats: nIt(DAVIDSON) = 1 370s Energy at sites (7, 8) is -109.149378607063 370s Stats: nIt(DAVIDSON) = 1 370s Energy at sites (8, 9) is -109.149378607063 370s Stats: nIt(DAVIDSON) = 1 370s Energy at sites (9, 10) is -109.149378607063 370s ****************************************************************** 370s *** Information on right sweep 1 of instruction 0: 370s *** Elapsed wall time = 0.59907 seconds 370s *** |--> S.join = 0.008638 seconds 370s *** |--> S.solve = 0.31258 seconds 370s *** |--> S.split = 0.008567 seconds 370s *** |--> Tensor update = 0.268778 seconds 370s *** |--> create = 0.031552 seconds 370s *** |--> destroy = 0.002169 seconds 370s *** |--> disk write = 0.019317 seconds 370s *** |--> disk read = 0.010367 seconds 370s *** |--> calc = 0.205357 seconds 370s *** Disk write bandwidth = 981.416527995499 MB/s 370s *** Disk read bandwidth = 1828.40239292195 MB/s 370s *** Minimum energy = -109.149378607063 370s *** Maximum discarded weight = 0 370s *** Energy difference with respect to previous leftright sweep = 0 370s ****************************************************************** 370s *** Information on completed instruction 0: 370s *** The reduced virtual dimension DSU(2) = 500 370s *** The total number of reduced MPS variables = 42088 370s *** Minimum energy encountered during all instructions = -109.149378607063 370s *** Minimum energy encountered during the last sweep = -109.149378607063 370s *** Maximum discarded weight during the last sweep = 0 370s ****************************************************************** 370s Stats: nIt(DAVIDSON) = 6 370s Energy at sites (10, 11) is -109.149378607065 370s Stats: nIt(DAVIDSON) = 8 370s Energy at sites (9, 10) is -109.149378607069 370s Stats: nIt(DAVIDSON) = 9 370s Energy at sites (8, 9) is -109.149378607071 370s Stats: nIt(DAVIDSON) = 13 370s Energy at sites (7, 8) is -109.149378607072 371s Stats: nIt(DAVIDSON) = 15 371s Energy at sites (6, 7) is -109.149378607078 373s Stats: nIt(DAVIDSON) = 15 373s Energy at sites (5, 6) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 9 374s Energy at sites (4, 5) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (3, 4) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (2, 3) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (1, 2) is -109.149378607082 374s ****************************************************************** 374s *** Information on left sweep 0 of instruction 1: 374s *** Elapsed wall time = 3.650594 seconds 374s *** |--> S.join = 0.00551 seconds 374s *** |--> S.solve = 3.479296 seconds 374s *** |--> S.split = 0.008526 seconds 374s *** |--> Tensor update = 0.156752 seconds 374s *** |--> create = 0.031367 seconds 374s *** |--> destroy = 0.002263 seconds 374s *** |--> disk write = 0.019649 seconds 374s *** |--> disk read = 0.010223 seconds 374s *** |--> calc = 0.093232 seconds 374s *** Disk write bandwidth = 964.682559286573 MB/s 374s *** Disk read bandwidth = 1854.44811418263 MB/s 374s *** Minimum energy = -109.149378607082 374s *** Maximum discarded weight = 0 374s ****************************************************************** 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (0, 1) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (1, 2) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (2, 3) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (3, 4) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (4, 5) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (5, 6) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (6, 7) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (7, 8) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (8, 9) is -109.149378607082 374s Stats: nIt(DAVIDSON) = 1 374s Energy at sites (9, 10) is -109.149378607082 374s ****************************************************************** 374s *** Information on right sweep 0 of instruction 1: 374s *** Elapsed wall time = 0.587879 seconds 374s *** |--> S.join = 0.002877 seconds 374s *** |--> S.solve = 0.312162 seconds 374s *** |--> S.split = 0.008584 seconds 374s *** |--> Tensor update = 0.26372 seconds 374s *** |--> create = 0.031889 seconds 374s *** |--> destroy = 0.002161 seconds 374s *** |--> disk write = 0.019434 seconds 374s *** |--> disk read = 0.010603 seconds 374s *** |--> calc = 0.199621 seconds 374s *** Disk write bandwidth = 975.508030837144 MB/s 374s *** Disk read bandwidth = 1787.70608388398 MB/s 374s *** Minimum energy = -109.149378607082 374s *** Maximum discarded weight = 0 374s *** Energy difference with respect to previous leftright sweep = 1.89999127542251e-11 374s ****************************************************************** 374s *** Information on completed instruction 1: 374s *** The reduced virtual dimension DSU(2) = 1000 374s *** The total number of reduced MPS variables = 42088 374s *** Minimum energy encountered during all instructions = -109.149378607082 374s *** Minimum energy encountered during the last sweep = -109.149378607082 374s *** Maximum discarded weight during the last sweep = 0 374s ****************************************************************** 374s ******************************************** 374s *** 2-RDM and Correlations calculation *** 374s ******************************************** 375s N(N-1) = 90 375s Double trace of DMRG 2-RDM = 90.0000000000001 375s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 375s NOON of irrep Ag = [ 1.98861892590168 , 1.97502820963897 , 0.00988280515730863 , 0.0051418012610557 ]. 375s NOON of irrep B2g = [ 0.0701062703848604 ]. 375s NOON of irrep B3g = [ 0.0701062703848515 ]. 375s NOON of irrep B1u = [ 1.97758596088605 , 0.0231015581168251 , 0.00746073420810523 , 0.00158782268129889 ]. 375s NOON of irrep B2u = [ 1.93568982068952 ]. 375s NOON of irrep B3u = [ 1.93568982068948 ]. 375s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974548847 , 1.37140388853989 , 1.28223534089122 , 1.01810798405022 , 0.252505064488262 , 0.25250506448782 , 0.427093498922149 , 1.38495216266897 , 0.872667193797897 , 1.18520320735388 , 0.241122234986601 , 0.241122234987089 ]. 375s Idistance(0) = 8.8057169774361 375s Idistance(1) = 12.2942606119892 375s Idistance(2) = 21.9344562334707 375s *************************************************** 375s *** Timing information 2-RDM and Correlations *** 375s *************************************************** 375s *** Elapsed wall time = 0.715603 seconds 375s *** |--> MPS gauge change = 0.009157 seconds 375s *** |--> Diagram calc = 0.198757 seconds 375s *** |--> Tensor update = 0.50625 seconds 375s *** |--> create = 0.069357 seconds 375s *** |--> destroy = 0.00456900000000001 seconds 375s *** |--> disk write = 0.041304 seconds 375s *** |--> disk read = 0.023145 seconds 375s *** |--> calc = 0.367768 seconds 375s *** Disk write bandwidth = 918.481646871558 MB/s 375s *** Disk read bandwidth = 1639.09984629003 MB/s 375s *************************************************** 375s Info on DMRG::operators rm call to system: 0 375s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125590801364 375s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 375s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831961522 375s EdmistonRuedenberg::Optimize : Cost function at start = 7.16176139213648 375s Cost function at stop = 7.87707191101754 375s Gradient norm = 3.05417905945845e-10 after 7 iterations. 375s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.620978184932015 375s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682811199 375s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 375s 375s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 375s Copyright (C) 2013-2021 Sebastian Wouters 375s 375s This program is free software; you can redistribute it and/or modify 375s it under the terms of the GNU General Public License as published by 375s the Free Software Foundation; either version 2 of the License, or 375s (at your option) any later version. 375s 375s This program is distributed in the hope that it will be useful, 375s but WITHOUT ANY WARRANTY; without even the implied warranty of 375s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 375s GNU General Public License for more details. 375s 375s You should have received a copy of the GNU General Public License along 375s with this program; if not, write to the Free Software Foundation, Inc., 375s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 375s 375s Stats: nIt(DAVIDSON) = 8 375s Energy at sites (10, 11) is -101.420496783885 375s Stats: nIt(DAVIDSON) = 8 375s Energy at sites (9, 10) is -102.189260567903 375s Stats: nIt(DAVIDSON) = 10 375s Energy at sites (8, 9) is -104.251800392431 375s Stats: nIt(DAVIDSON) = 19 375s Energy at sites (7, 8) is -105.146777614704 376s Stats: nIt(DAVIDSON) = 23 376s Energy at sites (6, 7) is -107.734718757888 381s Stats: nIt(DAVIDSON) = 36 381s Energy at sites (5, 6) is -109.150897251043 382s Stats: nIt(DAVIDSON) = 10 382s Energy at sites (4, 5) is -109.15091417258 382s Stats: nIt(DAVIDSON) = 1 382s Energy at sites (3, 4) is -109.15091417258 382s Stats: nIt(DAVIDSON) = 1 382s Energy at sites (2, 3) is -109.150914172579 382s Stats: nIt(DAVIDSON) = 1 382s Energy at sites (1, 2) is -109.15091417258 382s ****************************************************************** 382s *** Information on left sweep 0 of instruction 0: 382s *** Elapsed wall time = 7.01577 seconds 382s *** |--> S.join = 0.008893 seconds 382s *** |--> S.solve = 6.833725 seconds 382s *** |--> S.split = 0.009106 seconds 382s *** |--> Tensor update = 0.163572 seconds 382s *** |--> create = 0.031286 seconds 382s *** |--> destroy = 0.002134 seconds 382s *** |--> disk write = 0.020043 seconds 382s *** |--> disk read = 0.010335 seconds 382s *** |--> calc = 0.099755 seconds 382s *** Disk write bandwidth = 945.719084339764 MB/s 382s *** Disk read bandwidth = 1834.35153084558 MB/s 382s *** Minimum energy = -109.15091417258 382s *** Maximum discarded weight = 0 382s ****************************************************************** 382s Stats: nIt(DAVIDSON) = 1 382s Energy at sites (0, 1) is -109.15091417258 382s Stats: nIt(DAVIDSON) = 1 382s Energy at sites (1, 2) is -109.15091417258 382s Stats: nIt(DAVIDSON) = 1 382s Energy at sites (2, 3) is -109.15091417258 382s Stats: nIt(DAVIDSON) = 1 382s Energy at sites (3, 4) is -109.150914172579 382s Stats: nIt(DAVIDSON) = 1 382s Energy at sites (4, 5) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (5, 6) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (6, 7) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (7, 8) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (8, 9) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (9, 10) is -109.15091417258 383s ****************************************************************** 383s *** Information on right sweep 0 of instruction 0: 383s *** Elapsed wall time = 0.60254 seconds 383s *** |--> S.join = 0.007455 seconds 383s *** |--> S.solve = 0.317591 seconds 383s *** |--> S.split = 0.009582 seconds 383s *** |--> Tensor update = 0.267408 seconds 383s *** |--> create = 0.033376 seconds 383s *** |--> destroy = 0.002042 seconds 383s *** |--> disk write = 0.019718 seconds 383s *** |--> disk read = 0.010678 seconds 383s *** |--> calc = 0.20157 seconds 383s *** Disk write bandwidth = 961.457707236488 MB/s 383s *** Disk read bandwidth = 1775.14961672803 MB/s 383s *** Minimum energy = -109.15091417258 383s *** Maximum discarded weight = 0 383s *** Energy difference with respect to previous leftright sweep = 109.15091417258 383s ****************************************************************** 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (10, 11) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (9, 10) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (8, 9) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (7, 8) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (6, 7) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (5, 6) is -109.150914172579 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (4, 5) is -109.150914172579 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (3, 4) is -109.150914172579 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (2, 3) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (1, 2) is -109.15091417258 383s ****************************************************************** 383s *** Information on left sweep 1 of instruction 0: 383s *** Elapsed wall time = 0.484937 seconds 383s *** |--> S.join = 0.00365 seconds 383s *** |--> S.solve = 0.312667 seconds 383s *** |--> S.split = 0.010369 seconds 383s *** |--> Tensor update = 0.157949 seconds 383s *** |--> create = 0.031722 seconds 383s *** |--> destroy = 0.002115 seconds 383s *** |--> disk write = 0.019874 seconds 383s *** |--> disk read = 0.010524 seconds 383s *** |--> calc = 0.093691 seconds 383s *** Disk write bandwidth = 953.761075144504 MB/s 383s *** Disk read bandwidth = 1801.40850164282 MB/s 383s *** Minimum energy = -109.15091417258 383s *** Maximum discarded weight = 0 383s ****************************************************************** 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (0, 1) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (1, 2) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (2, 3) is -109.15091417258 383s Stats: nIt(DAVIDSON) = 1 383s Energy at sites (3, 4) is -109.150914172579 384s Stats: nIt(DAVIDSON) = 1 384s Energy at sites (4, 5) is -109.150914172579 384s Stats: nIt(DAVIDSON) = 1 384s Energy at sites (5, 6) is -109.15091417258 384s Stats: nIt(DAVIDSON) = 1 384s Energy at sites (6, 7) is -109.15091417258 384s Stats: nIt(DAVIDSON) = 1 384s Energy at sites (7, 8) is -109.15091417258 384s Stats: nIt(DAVIDSON) = 1 384s Energy at sites (8, 9) is -109.15091417258 384s Stats: nIt(DAVIDSON) = 1 384s Energy at sites (9, 10) is -109.15091417258 384s ****************************************************************** 384s *** Information on right sweep 1 of instruction 0: 384s *** Elapsed wall time = 0.593046 seconds 384s *** |--> S.join = 0.002293 seconds 384s *** |--> S.solve = 0.31474 seconds 384s *** |--> S.split = 0.009487 seconds 384s *** |--> Tensor update = 0.266126 seconds 384s *** |--> create = 0.032119 seconds 384s *** |--> destroy = 0.002131 seconds 384s *** |--> disk write = 0.019743 seconds 384s *** |--> disk read = 0.010838 seconds 384s *** |--> calc = 0.201275 seconds 384s *** Disk write bandwidth = 960.240240656894 MB/s 384s *** Disk read bandwidth = 1748.94331125871 MB/s 384s *** Minimum energy = -109.15091417258 384s *** Maximum discarded weight = 0 384s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 384s ****************************************************************** 384s *** Information on completed instruction 0: 384s *** The reduced virtual dimension DSU(2) = 500 384s *** The total number of reduced MPS variables = 42088 384s *** Minimum energy encountered during all instructions = -109.15091417258 384s *** Minimum energy encountered during the last sweep = -109.15091417258 384s *** Maximum discarded weight during the last sweep = 0 384s ****************************************************************** 384s Stats: nIt(DAVIDSON) = 6 384s Energy at sites (10, 11) is -109.150914172584 384s Stats: nIt(DAVIDSON) = 9 384s Energy at sites (9, 10) is -109.150914172592 384s Stats: nIt(DAVIDSON) = 9 384s Energy at sites (8, 9) is -109.150914172594 384s Stats: nIt(DAVIDSON) = 12 384s Energy at sites (7, 8) is -109.150914172595 385s Stats: nIt(DAVIDSON) = 15 385s Energy at sites (6, 7) is -109.150914172599 387s Stats: nIt(DAVIDSON) = 16 387s Energy at sites (5, 6) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 9 388s Energy at sites (4, 5) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (3, 4) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (2, 3) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (1, 2) is -109.150914172603 388s ****************************************************************** 388s *** Information on left sweep 0 of instruction 1: 388s *** Elapsed wall time = 3.793734 seconds 388s *** |--> S.join = 0.002906 seconds 388s *** |--> S.solve = 3.62854 seconds 388s *** |--> S.split = 0.008659 seconds 388s *** |--> Tensor update = 0.153108 seconds 388s *** |--> create = 0.031554 seconds 388s *** |--> destroy = 0.002205 seconds 388s *** |--> disk write = 0.019673 seconds 388s *** |--> disk read = 0.01046 seconds 388s *** |--> calc = 0.089201 seconds 388s *** Disk write bandwidth = 963.50569854226 MB/s 388s *** Disk read bandwidth = 1812.43050394733 MB/s 388s *** Minimum energy = -109.150914172603 388s *** Maximum discarded weight = 0 388s ****************************************************************** 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (0, 1) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (1, 2) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (2, 3) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (3, 4) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (4, 5) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (5, 6) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (6, 7) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (7, 8) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (8, 9) is -109.150914172603 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (9, 10) is -109.150914172603 388s ****************************************************************** 388s *** Information on right sweep 0 of instruction 1: 388s *** Elapsed wall time = 0.594922 seconds 388s *** |--> S.join = 0.005711 seconds 388s *** |--> S.solve = 0.312707 seconds 388s *** |--> S.split = 0.008689 seconds 388s *** |--> Tensor update = 0.267351 seconds 388s *** |--> create = 0.031483 seconds 388s *** |--> destroy = 0.002001 seconds 388s *** |--> disk write = 0.019562 seconds 388s *** |--> disk read = 0.010564 seconds 388s *** |--> calc = 0.203716 seconds 388s *** Disk write bandwidth = 969.124990864383 MB/s 388s *** Disk read bandwidth = 1794.30590755603 MB/s 388s *** Minimum energy = -109.150914172603 388s *** Maximum discarded weight = 0 388s *** Energy difference with respect to previous leftright sweep = 2.35331754083745e-11 388s ****************************************************************** 388s *** Information on completed instruction 1: 388s *** The reduced virtual dimension DSU(2) = 1000 388s *** The total number of reduced MPS variables = 42088 388s *** Minimum energy encountered during all instructions = -109.150914172603 388s *** Minimum energy encountered during the last sweep = -109.150914172603 388s *** Maximum discarded weight during the last sweep = 0 388s ****************************************************************** 388s ******************************************** 388s *** 2-RDM and Correlations calculation *** 388s ******************************************** 389s N(N-1) = 90 389s Double trace of DMRG 2-RDM = 90.0000000000001 389s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 389s NOON of irrep Ag = [ 1.98864246342559 , 1.97519337912899 , 0.0098567796499361 , 0.00495862581954772 ]. 389s NOON of irrep B2g = [ 0.0698373260694123 ]. 389s NOON of irrep B3g = [ 0.0698373260691649 ]. 389s NOON of irrep B1u = [ 1.97763471147926 , 0.023296291051849 , 0.00728450232981275 , 0.0016511469559207 ]. 389s NOON of irrep B2u = [ 1.93590372401047 ]. 389s NOON of irrep B3u = [ 1.93590372401006 ]. 389s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443544699 , 1.32233847826482 , 1.37743596598804 , 1.20957616724558 , 0.251680292825559 , 0.251680292824806 , 0.997129133867919 , 1.2386872980345 , 1.38041394514367 , 0.274752993050702 , 0.240397040760604 , 0.240397040761695 ]. 389s Idistance(0) = 8.87873562140515 389s Idistance(1) = 11.8185569994433 389s Idistance(2) = 20.4673314624061 389s *************************************************** 389s *** Timing information 2-RDM and Correlations *** 389s *************************************************** 389s *** Elapsed wall time = 0.712444 seconds 389s *** |--> MPS gauge change = 0.006774 seconds 389s *** |--> Diagram calc = 0.197613 seconds 389s *** |--> Tensor update = 0.506514 seconds 389s *** |--> create = 0.070196 seconds 389s *** |--> destroy = 0.00518900000000001 seconds 389s *** |--> disk write = 0.042324 seconds 389s *** |--> disk read = 0.024379 seconds 389s *** |--> calc = 0.364312 seconds 389s *** Disk write bandwidth = 896.346421472045 MB/s 389s *** Disk read bandwidth = 1556.13298094191 MB/s 389s *************************************************** 389s Info on DMRG::operators rm call to system: 0 389s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691926402726 389s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 389s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149152557 389s EdmistonRuedenberg::Optimize : Cost function at start = 7.53297112950683 389s Cost function at stop = 7.9140332624752 389s Gradient norm = 9.33501525279029e-09 after 6 iterations. 389s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.589054659563926 389s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031478564797 389s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 389s 389s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 389s Copyright (C) 2013-2021 Sebastian Wouters 389s 389s This program is free software; you can redistribute it and/or modify 389s it under the terms of the GNU General Public License as published by 389s the Free Software Foundation; either version 2 of the License, or 389s (at your option) any later version. 389s 389s This program is distributed in the hope that it will be useful, 389s but WITHOUT ANY WARRANTY; without even the implied warranty of 389s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 389s GNU General Public License for more details. 389s 389s You should have received a copy of the GNU General Public License along 389s with this program; if not, write to the Free Software Foundation, Inc., 389s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 389s 389s Stats: nIt(DAVIDSON) = 8 389s Energy at sites (10, 11) is -101.437112562565 389s Stats: nIt(DAVIDSON) = 13 389s Energy at sites (9, 10) is -101.910862866262 389s Stats: nIt(DAVIDSON) = 18 389s Energy at sites (8, 9) is -103.202016739691 389s Stats: nIt(DAVIDSON) = 19 389s Energy at sites (7, 8) is -105.43983761474 390s Stats: nIt(DAVIDSON) = 27 390s Energy at sites (6, 7) is -107.691206232911 396s Stats: nIt(DAVIDSON) = 40 396s Energy at sites (5, 6) is -109.15101738936 397s Stats: nIt(DAVIDSON) = 11 397s Energy at sites (4, 5) is -109.151034664744 397s Stats: nIt(DAVIDSON) = 1 397s Energy at sites (3, 4) is -109.151034664744 397s Stats: nIt(DAVIDSON) = 1 397s Energy at sites (2, 3) is -109.151034664744 397s Stats: nIt(DAVIDSON) = 1 397s Energy at sites (1, 2) is -109.151034664744 397s ****************************************************************** 397s *** Information on left sweep 0 of instruction 0: 397s *** Elapsed wall time = 7.856479 seconds 397s *** |--> S.join = 0.004367 seconds 397s *** |--> S.solve = 7.68581 seconds 397s *** |--> S.split = 0.009182 seconds 397s *** |--> Tensor update = 0.15658 seconds 397s *** |--> create = 0.031915 seconds 397s *** |--> destroy = 0.00214 seconds 397s *** |--> disk write = 0.020597 seconds 397s *** |--> disk read = 0.010487 seconds 397s *** |--> calc = 0.091419 seconds 397s *** Disk write bandwidth = 920.281963753065 MB/s 397s *** Disk read bandwidth = 1807.76419102594 MB/s 397s *** Minimum energy = -109.151034664744 397s *** Maximum discarded weight = 0 397s ****************************************************************** 397s Stats: nIt(DAVIDSON) = 1 397s Energy at sites (0, 1) is -109.151034664744 397s Stats: nIt(DAVIDSON) = 1 397s Energy at sites (1, 2) is -109.151034664744 397s Stats: nIt(DAVIDSON) = 1 397s Energy at sites (2, 3) is -109.151034664744 397s Stats: nIt(DAVIDSON) = 1 397s Energy at sites (3, 4) is -109.151034664744 397s Stats: nIt(DAVIDSON) = 1 397s Energy at sites (4, 5) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (5, 6) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (6, 7) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (7, 8) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (8, 9) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (9, 10) is -109.151034664744 398s ****************************************************************** 398s *** Information on right sweep 0 of instruction 0: 398s *** Elapsed wall time = 0.592508 seconds 398s *** |--> S.join = 0.00312 seconds 398s *** |--> S.solve = 0.316419 seconds 398s *** |--> S.split = 0.009216 seconds 398s *** |--> Tensor update = 0.263226 seconds 398s *** |--> create = 0.031688 seconds 398s *** |--> destroy = 0.002054 seconds 398s *** |--> disk write = 0.019732 seconds 398s *** |--> disk read = 0.011027 seconds 398s *** |--> calc = 0.198705 seconds 398s *** Disk write bandwidth = 960.775545879235 MB/s 398s *** Disk read bandwidth = 1718.96686382714 MB/s 398s *** Minimum energy = -109.151034664744 398s *** Maximum discarded weight = 0 398s *** Energy difference with respect to previous leftright sweep = 109.151034664744 398s ****************************************************************** 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (10, 11) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (9, 10) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (8, 9) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (7, 8) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (6, 7) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (5, 6) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (4, 5) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (3, 4) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (2, 3) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (1, 2) is -109.151034664744 398s ****************************************************************** 398s *** Information on left sweep 1 of instruction 0: 398s *** Elapsed wall time = 0.47885 seconds 398s *** |--> S.join = 0.001963 seconds 398s *** |--> S.solve = 0.314443 seconds 398s *** |--> S.split = 0.008794 seconds 398s *** |--> Tensor update = 0.153179 seconds 398s *** |--> create = 0.031707 seconds 398s *** |--> destroy = 0.002217 seconds 398s *** |--> disk write = 0.019991 seconds 398s *** |--> disk read = 0.010416 seconds 398s *** |--> calc = 0.088828 seconds 398s *** Disk write bandwidth = 948.179060948521 MB/s 398s *** Disk read bandwidth = 1820.08670039258 MB/s 398s *** Minimum energy = -109.151034664744 398s *** Maximum discarded weight = 0 398s ****************************************************************** 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (0, 1) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (1, 2) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (2, 3) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (3, 4) is -109.151034664744 398s Stats: nIt(DAVIDSON) = 1 398s Energy at sites (4, 5) is -109.151034664744 399s Stats: nIt(DAVIDSON) = 1 399s Energy at sites (5, 6) is -109.151034664744 399s Stats: nIt(DAVIDSON) = 1 399s Energy at sites (6, 7) is -109.151034664744 399s Stats: nIt(DAVIDSON) = 1 399s Energy at sites (7, 8) is -109.151034664744 399s Stats: nIt(DAVIDSON) = 1 399s Energy at sites (8, 9) is -109.151034664744 399s Stats: nIt(DAVIDSON) = 1 399s Energy at sites (9, 10) is -109.151034664744 399s ****************************************************************** 399s *** Information on right sweep 1 of instruction 0: 399s *** Elapsed wall time = 0.595034 seconds 399s *** |--> S.join = 0.002484 seconds 399s *** |--> S.solve = 0.315087 seconds 399s *** |--> S.split = 0.012808 seconds 399s *** |--> Tensor update = 0.264185 seconds 399s *** |--> create = 0.031893 seconds 399s *** |--> destroy = 0.002035 seconds 399s *** |--> disk write = 0.01983 seconds 399s *** |--> disk read = 0.01064 seconds 399s *** |--> calc = 0.199769 seconds 399s *** Disk write bandwidth = 956.027386348415 MB/s 399s *** Disk read bandwidth = 1781.48943678777 MB/s 399s *** Minimum energy = -109.151034664744 399s *** Maximum discarded weight = 0 399s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 399s ****************************************************************** 399s *** Information on completed instruction 0: 399s *** The reduced virtual dimension DSU(2) = 500 399s *** The total number of reduced MPS variables = 42088 399s *** Minimum energy encountered during all instructions = -109.151034664744 399s *** Minimum energy encountered during the last sweep = -109.151034664744 399s *** Maximum discarded weight during the last sweep = 0 399s ****************************************************************** 399s Stats: nIt(DAVIDSON) = 6 399s Energy at sites (10, 11) is -109.151034664747 399s Stats: nIt(DAVIDSON) = 8 399s Energy at sites (9, 10) is -109.151034664751 399s Stats: nIt(DAVIDSON) = 9 399s Energy at sites (8, 9) is -109.151034664752 399s Stats: nIt(DAVIDSON) = 11 399s Energy at sites (7, 8) is -109.151034664754 399s Stats: nIt(DAVIDSON) = 15 399s Energy at sites (6, 7) is -109.151034664758 402s Stats: nIt(DAVIDSON) = 16 402s Energy at sites (5, 6) is -109.151034664763 402s Stats: nIt(DAVIDSON) = 9 403s Energy at sites (4, 5) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (3, 4) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (2, 3) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (1, 2) is -109.151034664763 403s ****************************************************************** 403s *** Information on left sweep 0 of instruction 1: 403s *** Elapsed wall time = 3.801602 seconds 403s *** |--> S.join = 0.001654 seconds 403s *** |--> S.solve = 3.634091 seconds 403s *** |--> S.split = 0.009592 seconds 403s *** |--> Tensor update = 0.155729 seconds 403s *** |--> create = 0.031587 seconds 403s *** |--> destroy = 0.002096 seconds 403s *** |--> disk write = 0.020079 seconds 403s *** |--> disk read = 0.010268 seconds 403s *** |--> calc = 0.091683 seconds 403s *** Disk write bandwidth = 944.023487595093 MB/s 403s *** Disk read bandwidth = 1846.32090682597 MB/s 403s *** Minimum energy = -109.151034664763 403s *** Maximum discarded weight = 0 403s ****************************************************************** 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (0, 1) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (1, 2) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (2, 3) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (3, 4) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (4, 5) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (5, 6) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (6, 7) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (7, 8) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (8, 9) is -109.151034664763 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (9, 10) is -109.151034664763 403s ****************************************************************** 403s *** Information on right sweep 0 of instruction 1: 403s *** Elapsed wall time = 0.590165 seconds 403s *** |--> S.join = 0.005285 seconds 403s *** |--> S.solve = 0.310161 seconds 403s *** |--> S.split = 0.008784 seconds 403s *** |--> Tensor update = 0.265486 seconds 403s *** |--> create = 0.031584 seconds 403s *** |--> destroy = 0.002113 seconds 403s *** |--> disk write = 0.019469 seconds 403s *** |--> disk read = 0.010673 seconds 403s *** |--> calc = 0.201633 seconds 403s *** Disk write bandwidth = 973.754331053935 MB/s 403s *** Disk read bandwidth = 1775.98122434385 MB/s 403s *** Minimum energy = -109.151034664763 403s *** Maximum discarded weight = 0 403s *** Energy difference with respect to previous leftright sweep = 1.90709670278011e-11 403s ****************************************************************** 403s *** Information on completed instruction 1: 403s *** The reduced virtual dimension DSU(2) = 1000 403s *** The total number of reduced MPS variables = 42088 403s *** Minimum energy encountered during all instructions = -109.151034664763 403s *** Minimum energy encountered during the last sweep = -109.151034664763 403s *** Maximum discarded weight during the last sweep = 0 403s ****************************************************************** 403s ******************************************** 403s *** 2-RDM and Correlations calculation *** 403s ******************************************** 404s N(N-1) = 90 404s Double trace of DMRG 2-RDM = 90.0000000000002 404s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 404s NOON of irrep Ag = [ 1.98869660454213 , 1.97530844266301 , 0.00985101901693175 , 0.00479449839434846 ]. 404s NOON of irrep B2g = [ 0.0697683231345546 ]. 404s NOON of irrep B3g = [ 0.0697683231344592 ]. 404s NOON of irrep B1u = [ 1.97772256216878 , 0.023310129781947 , 0.00722894183465555 , 0.00160659948500915 ]. 404s NOON of irrep B2u = [ 1.93597227792211 ]. 404s NOON of irrep B3u = [ 1.93597227792207 ]. 404s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695776321 , 1.33488141752327 , 1.37923980298289 , 1.20569415822517 , 0.251426440774317 , 0.251426440773951 , 1.03706351295583 , 1.36923058010672 , 1.26780149839905 , 0.232057484994134 , 0.240142752200007 , 0.240142752200261 ]. 404s Idistance(0) = 8.93895094099131 404s Idistance(1) = 11.6815131399128 404s Idistance(2) = 19.8834148286029 404s *************************************************** 404s *** Timing information 2-RDM and Correlations *** 404s *************************************************** 404s *** Elapsed wall time = 0.717849 seconds 404s *** |--> MPS gauge change = 0.004531 seconds 404s *** |--> Diagram calc = 0.198475 seconds 404s *** |--> Tensor update = 0.513151 seconds 404s *** |--> create = 0.069561 seconds 404s *** |--> destroy = 0.004453 seconds 404s *** |--> disk write = 0.042218 seconds 404s *** |--> disk read = 0.023751 seconds 404s *** |--> calc = 0.373041 seconds 404s *** Disk write bandwidth = 898.596947803847 MB/s 404s *** Disk read bandwidth = 1597.27868057694 MB/s 404s *************************************************** 404s Info on DMRG::operators rm call to system: 0 404s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128658332 404s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 404s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246424136 404s EdmistonRuedenberg::Optimize : Cost function at start = 7.26269220507589 404s Cost function at stop = 7.92105453052782 404s Gradient norm = 6.28199874774818e-16 after 8 iterations. 404s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.559435844228096 404s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844228096 404s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 404s 404s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 404s Copyright (C) 2013-2021 Sebastian Wouters 404s 404s This program is free software; you can redistribute it and/or modify 404s it under the terms of the GNU General Public License as published by 404s the Free Software Foundation; either version 2 of the License, or 404s (at your option) any later version. 404s 404s This program is distributed in the hope that it will be useful, 404s but WITHOUT ANY WARRANTY; without even the implied warranty of 404s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 404s GNU General Public License for more details. 404s 404s You should have received a copy of the GNU General Public License along 404s with this program; if not, write to the Free Software Foundation, Inc., 404s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 404s 404s Stats: nIt(DAVIDSON) = 8 404s Energy at sites (10, 11) is -101.76900047213 404s Stats: nIt(DAVIDSON) = 15 404s Energy at sites (9, 10) is -101.977498463979 404s Stats: nIt(DAVIDSON) = 20 404s Energy at sites (8, 9) is -102.879821997448 404s Stats: nIt(DAVIDSON) = 19 404s Energy at sites (7, 8) is -105.431914483246 405s Stats: nIt(DAVIDSON) = 27 405s Energy at sites (6, 7) is -107.685993007866 410s Stats: nIt(DAVIDSON) = 32 410s Energy at sites (5, 6) is -109.151034808604 411s Stats: nIt(DAVIDSON) = 11 411s Energy at sites (4, 5) is -109.15104262449 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (3, 4) is -109.15104262449 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (2, 3) is -109.15104262449 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (1, 2) is -109.15104262449 411s ****************************************************************** 411s *** Information on left sweep 0 of instruction 0: 411s *** Elapsed wall time = 7.123197 seconds 411s *** |--> S.join = 0.002103 seconds 411s *** |--> S.solve = 6.956449 seconds 411s *** |--> S.split = 0.009091 seconds 411s *** |--> Tensor update = 0.154978 seconds 411s *** |--> create = 0.031753 seconds 411s *** |--> destroy = 0.002033 seconds 411s *** |--> disk write = 0.020512 seconds 411s *** |--> disk read = 0.010325 seconds 411s *** |--> calc = 0.090335 seconds 411s *** Disk write bandwidth = 924.095534683204 MB/s 411s *** Disk read bandwidth = 1836.12814249773 MB/s 411s *** Minimum energy = -109.15104262449 411s *** Maximum discarded weight = 0 411s ****************************************************************** 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (0, 1) is -109.15104262449 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (1, 2) is -109.15104262449 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (2, 3) is -109.15104262449 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (3, 4) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (4, 5) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (5, 6) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (6, 7) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (7, 8) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (8, 9) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (9, 10) is -109.15104262449 412s ****************************************************************** 412s *** Information on right sweep 0 of instruction 0: 412s *** Elapsed wall time = 0.592462 seconds 412s *** |--> S.join = 0.00211 seconds 412s *** |--> S.solve = 0.314637 seconds 412s *** |--> S.split = 0.008657 seconds 412s *** |--> Tensor update = 0.266523 seconds 412s *** |--> create = 0.031364 seconds 412s *** |--> destroy = 0.002066 seconds 412s *** |--> disk write = 0.019294 seconds 412s *** |--> disk read = 0.010395 seconds 412s *** |--> calc = 0.203385 seconds 412s *** Disk write bandwidth = 982.586455441537 MB/s 412s *** Disk read bandwidth = 1823.47740331139 MB/s 412s *** Minimum energy = -109.15104262449 412s *** Maximum discarded weight = 0 412s *** Energy difference with respect to previous leftright sweep = 109.15104262449 412s ****************************************************************** 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (10, 11) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (9, 10) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (8, 9) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (7, 8) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (6, 7) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (5, 6) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (4, 5) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (3, 4) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (2, 3) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (1, 2) is -109.15104262449 412s ****************************************************************** 412s *** Information on left sweep 1 of instruction 0: 412s *** Elapsed wall time = 0.472629 seconds 412s *** |--> S.join = 0.002002 seconds 412s *** |--> S.solve = 0.309596 seconds 412s *** |--> S.split = 0.008395 seconds 412s *** |--> Tensor update = 0.152128 seconds 412s *** |--> create = 0.030978 seconds 412s *** |--> destroy = 0.002208 seconds 412s *** |--> disk write = 0.019472 seconds 412s *** |--> disk read = 0.010055 seconds 412s *** |--> calc = 0.089396 seconds 412s *** Disk write bandwidth = 973.45149997031 MB/s 412s *** Disk read bandwidth = 1885.43242877067 MB/s 412s *** Minimum energy = -109.15104262449 412s *** Maximum discarded weight = 0 412s ****************************************************************** 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (0, 1) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (1, 2) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (2, 3) is -109.15104262449 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (3, 4) is -109.15104262449 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (4, 5) is -109.15104262449 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (5, 6) is -109.15104262449 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (6, 7) is -109.15104262449 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (7, 8) is -109.15104262449 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (8, 9) is -109.15104262449 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (9, 10) is -109.15104262449 413s ****************************************************************** 413s *** Information on right sweep 1 of instruction 0: 413s *** Elapsed wall time = 0.584592 seconds 413s *** |--> S.join = 0.001988 seconds 413s *** |--> S.solve = 0.312385 seconds 413s *** |--> S.split = 0.008667 seconds 413s *** |--> Tensor update = 0.261023 seconds 413s *** |--> create = 0.031577 seconds 413s *** |--> destroy = 0.002228 seconds 413s *** |--> disk write = 0.019414 seconds 413s *** |--> disk read = 0.010416 seconds 413s *** |--> calc = 0.197369 seconds 413s *** Disk write bandwidth = 976.512983995522 MB/s 413s *** Disk read bandwidth = 1819.80103757891 MB/s 413s *** Minimum energy = -109.15104262449 413s *** Maximum discarded weight = 0 413s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 413s ****************************************************************** 413s *** Information on completed instruction 0: 413s *** The reduced virtual dimension DSU(2) = 500 413s *** The total number of reduced MPS variables = 42088 413s *** Minimum energy encountered during all instructions = -109.15104262449 413s *** Minimum energy encountered during the last sweep = -109.15104262449 413s *** Maximum discarded weight during the last sweep = 0 413s ****************************************************************** 413s Stats: nIt(DAVIDSON) = 6 413s Energy at sites (10, 11) is -109.151042624492 413s Stats: nIt(DAVIDSON) = 8 413s Energy at sites (9, 10) is -109.151042624494 413s Stats: nIt(DAVIDSON) = 9 413s Energy at sites (8, 9) is -109.151042624494 413s Stats: nIt(DAVIDSON) = 11 413s Energy at sites (7, 8) is -109.151042624495 414s Stats: nIt(DAVIDSON) = 15 414s Energy at sites (6, 7) is -109.151042624497 416s Stats: nIt(DAVIDSON) = 15 416s Energy at sites (5, 6) is -109.1510426245 416s Stats: nIt(DAVIDSON) = 9 416s Energy at sites (4, 5) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (3, 4) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (2, 3) is -109.1510426245 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (1, 2) is -109.151042624501 417s ****************************************************************** 417s *** Information on left sweep 0 of instruction 1: 417s *** Elapsed wall time = 3.634459 seconds 417s *** |--> S.join = 0.001598 seconds 417s *** |--> S.solve = 3.471737 seconds 417s *** |--> S.split = 0.008612 seconds 417s *** |--> Tensor update = 0.152051 seconds 417s *** |--> create = 0.031468 seconds 417s *** |--> destroy = 0.002217 seconds 417s *** |--> disk write = 0.019578 seconds 417s *** |--> disk read = 0.010123 seconds 417s *** |--> calc = 0.088647 seconds 417s *** Disk write bandwidth = 968.180999459693 MB/s 417s *** Disk read bandwidth = 1872.76726971146 MB/s 417s *** Minimum energy = -109.151042624501 417s *** Maximum discarded weight = 0 417s ****************************************************************** 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (0, 1) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (1, 2) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (2, 3) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (3, 4) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (4, 5) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (5, 6) is -109.1510426245 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (6, 7) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (7, 8) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (8, 9) is -109.151042624501 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (9, 10) is -109.151042624501 417s ****************************************************************** 417s *** Information on right sweep 0 of instruction 1: 417s *** Elapsed wall time = 0.588457 seconds 417s *** |--> S.join = 0.003527 seconds 417s *** |--> S.solve = 0.313652 seconds 417s *** |--> S.split = 0.008522 seconds 417s *** |--> Tensor update = 0.262253 seconds 417s *** |--> create = 0.031612 seconds 417s *** |--> destroy = 0.002227 seconds 417s *** |--> disk write = 0.019239 seconds 417s *** |--> disk read = 0.010546 seconds 417s *** |--> calc = 0.198612 seconds 417s *** Disk write bandwidth = 985.395450454237 MB/s 417s *** Disk read bandwidth = 1797.36844371533 MB/s 417s *** Minimum energy = -109.151042624501 417s *** Maximum discarded weight = 0 417s *** Energy difference with respect to previous leftright sweep = 1.05160324892495e-11 417s ****************************************************************** 417s *** Information on completed instruction 1: 417s *** The reduced virtual dimension DSU(2) = 1000 417s *** The total number of reduced MPS variables = 42088 417s *** Minimum energy encountered during all instructions = -109.151042624501 417s *** Minimum energy encountered during the last sweep = -109.151042624501 417s *** Maximum discarded weight during the last sweep = 0 417s ****************************************************************** 417s ******************************************** 417s *** 2-RDM and Correlations calculation *** 417s ******************************************** 418s N(N-1) = 90 418s Double trace of DMRG 2-RDM = 90.0000000000001 418s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 418s NOON of irrep Ag = [ 1.98870782892896 , 1.97534498486368 , 0.00984781956467947 , 0.00473493288689981 ]. 418s NOON of irrep B2g = [ 0.0697543096217791 ]. 418s NOON of irrep B3g = [ 0.069754309621648 ]. 418s NOON of irrep B1u = [ 1.97775023117615 , 0.0233165020521788 , 0.00721349789181785 , 0.00160000350593362 ]. 418s NOON of irrep B2u = [ 1.93598778994316 ]. 418s NOON of irrep B3u = [ 1.93598778994312 ]. 418s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629740112 , 1.33875975828306 , 1.37979266035782 , 1.20424666010487 , 0.251370268448342 , 0.251370268447792 , 1.042276419503 , 1.3662315124155 , 1.27402408072905 , 0.225833725190283 , 0.240083457733873 , 0.240083457734234 ]. 418s Idistance(0) = 8.93656918206996 418s Idistance(1) = 11.6738749221025 418s Idistance(2) = 19.8484496649862 418s *************************************************** 418s *** Timing information 2-RDM and Correlations *** 418s *************************************************** 418s *** Elapsed wall time = 0.707768 seconds 418s *** |--> MPS gauge change = 0.005287 seconds 418s *** |--> Diagram calc = 0.196664 seconds 418s *** |--> Tensor update = 0.504313 seconds 418s *** |--> create = 0.0696590000000001 seconds 418s *** |--> destroy = 0.00461400000000001 seconds 418s *** |--> disk write = 0.040954 seconds 418s *** |--> disk read = 0.02343 seconds 418s *** |--> calc = 0.365554 seconds 418s *** Disk write bandwidth = 926.331150617346 MB/s 418s *** Disk read bandwidth = 1619.16201205219 MB/s 418s *************************************************** 418s Info on DMRG::operators rm call to system: 0 418s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431791268279 418s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 418s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331989627675 418s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 418s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.48416327794944e-12 418s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 418s 418s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 418s Copyright (C) 2013-2021 Sebastian Wouters 418s 418s This program is free software; you can redistribute it and/or modify 418s it under the terms of the GNU General Public License as published by 418s the Free Software Foundation; either version 2 of the License, or 418s (at your option) any later version. 418s 418s This program is distributed in the hope that it will be useful, 418s but WITHOUT ANY WARRANTY; without even the implied warranty of 418s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 418s GNU General Public License for more details. 418s 418s You should have received a copy of the GNU General Public License along 418s with this program; if not, write to the Free Software Foundation, Inc., 418s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 418s 418s Stats: nIt(DAVIDSON) = 8 418s Energy at sites (10, 11) is -101.619700754113 418s Stats: nIt(DAVIDSON) = 15 418s Energy at sites (9, 10) is -101.96283340982 418s Stats: nIt(DAVIDSON) = 20 418s Energy at sites (8, 9) is -103.320476516313 418s Stats: nIt(DAVIDSON) = 20 418s Energy at sites (7, 8) is -105.206564522216 419s Stats: nIt(DAVIDSON) = 27 419s Energy at sites (6, 7) is -107.661146656666 424s Stats: nIt(DAVIDSON) = 36 424s Energy at sites (5, 6) is -109.151033735996 425s Stats: nIt(DAVIDSON) = 11 425s Energy at sites (4, 5) is -109.151043410434 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (3, 4) is -109.151043410434 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (2, 3) is -109.151043410434 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (1, 2) is -109.151043410434 425s ****************************************************************** 425s *** Information on left sweep 0 of instruction 0: 425s *** Elapsed wall time = 7.223243 seconds 425s *** |--> S.join = 0.001592 seconds 425s *** |--> S.solve = 7.059203 seconds 425s *** |--> S.split = 0.008785 seconds 425s *** |--> Tensor update = 0.153401 seconds 425s *** |--> create = 0.031678 seconds 425s *** |--> destroy = 0.002171 seconds 425s *** |--> disk write = 0.019639 seconds 425s *** |--> disk read = 0.010231 seconds 425s *** |--> calc = 0.089663 seconds 425s *** Disk write bandwidth = 965.17376686297 MB/s 425s *** Disk read bandwidth = 1852.99805212482 MB/s 425s *** Minimum energy = -109.151043410434 425s *** Maximum discarded weight = 0 425s ****************************************************************** 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (0, 1) is -109.151043410434 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (1, 2) is -109.151043410434 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (2, 3) is -109.151043410434 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (3, 4) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (4, 5) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (5, 6) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (6, 7) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (7, 8) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (8, 9) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (9, 10) is -109.151043410434 426s ****************************************************************** 426s *** Information on right sweep 0 of instruction 0: 426s *** Elapsed wall time = 0.590345 seconds 426s *** |--> S.join = 0.001595 seconds 426s *** |--> S.solve = 0.313458 seconds 426s *** |--> S.split = 0.008661 seconds 426s *** |--> Tensor update = 0.266183 seconds 426s *** |--> create = 0.031632 seconds 426s *** |--> destroy = 0.002176 seconds 426s *** |--> disk write = 0.019301 seconds 426s *** |--> disk read = 0.010564 seconds 426s *** |--> calc = 0.20249 seconds 426s *** Disk write bandwidth = 982.230095398636 MB/s 426s *** Disk read bandwidth = 1794.30590755603 MB/s 426s *** Minimum energy = -109.151043410434 426s *** Maximum discarded weight = 0 426s *** Energy difference with respect to previous leftright sweep = 109.151043410434 426s ****************************************************************** 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (10, 11) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (9, 10) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (8, 9) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (7, 8) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (6, 7) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (5, 6) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (4, 5) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (3, 4) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (2, 3) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (1, 2) is -109.151043410434 426s ****************************************************************** 426s *** Information on left sweep 1 of instruction 0: 426s *** Elapsed wall time = 0.480432 seconds 426s *** |--> S.join = 0.001698 seconds 426s *** |--> S.solve = 0.314479 seconds 426s *** |--> S.split = 0.008725 seconds 426s *** |--> Tensor update = 0.154959 seconds 426s *** |--> create = 0.031605 seconds 426s *** |--> destroy = 0.002211 seconds 426s *** |--> disk write = 0.019826 seconds 426s *** |--> disk read = 0.010453 seconds 426s *** |--> calc = 0.090846 seconds 426s *** Disk write bandwidth = 956.070191033082 MB/s 426s *** Disk read bandwidth = 1813.64422379117 MB/s 426s *** Minimum energy = -109.151043410434 426s *** Maximum discarded weight = 0 426s ****************************************************************** 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (0, 1) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (1, 2) is -109.151043410434 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (2, 3) is -109.151043410434 427s Stats: nIt(DAVIDSON) = 1 427s Energy at sites (3, 4) is -109.151043410434 427s Stats: nIt(DAVIDSON) = 1 427s Energy at sites (4, 5) is -109.151043410434 427s Stats: nIt(DAVIDSON) = 1 427s Energy at sites (5, 6) is -109.151043410434 427s Stats: nIt(DAVIDSON) = 1 427s Energy at sites (6, 7) is -109.151043410434 427s Stats: nIt(DAVIDSON) = 1 427s Energy at sites (7, 8) is -109.151043410434 427s Stats: nIt(DAVIDSON) = 1 427s Energy at sites (8, 9) is -109.151043410434 427s Stats: nIt(DAVIDSON) = 1 427s Energy at sites (9, 10) is -109.151043410434 427s ****************************************************************** 427s *** Information on right sweep 1 of instruction 0: 427s *** Elapsed wall time = 0.590541 seconds 427s *** |--> S.join = 0.002692 seconds 427s *** |--> S.solve = 0.314022 seconds 427s *** |--> S.split = 0.00866 seconds 427s *** |--> Tensor update = 0.264679 seconds 427s *** |--> create = 0.031772 seconds 427s *** |--> destroy = 0.002207 seconds 427s *** |--> disk write = 0.019339 seconds 427s *** |--> disk read = 0.010438 seconds 427s *** |--> calc = 0.200906 seconds 427s *** Disk write bandwidth = 980.300070907961 MB/s 427s *** Disk read bandwidth = 1815.96547302375 MB/s 427s *** Minimum energy = -109.151043410434 427s *** Maximum discarded weight = 0 427s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 427s ****************************************************************** 427s *** Information on completed instruction 0: 427s *** The reduced virtual dimension DSU(2) = 500 427s *** The total number of reduced MPS variables = 42088 427s *** Minimum energy encountered during all instructions = -109.151043410434 427s *** Minimum energy encountered during the last sweep = -109.151043410434 427s *** Maximum discarded weight during the last sweep = 0 427s ****************************************************************** 427s Stats: nIt(DAVIDSON) = 6 427s Energy at sites (10, 11) is -109.151043410436 427s Stats: nIt(DAVIDSON) = 8 427s Energy at sites (9, 10) is -109.151043410439 427s Stats: nIt(DAVIDSON) = 9 427s Energy at sites (8, 9) is -109.151043410439 427s Stats: nIt(DAVIDSON) = 11 427s Energy at sites (7, 8) is -109.15104341044 428s Stats: nIt(DAVIDSON) = 15 428s Energy at sites (6, 7) is -109.151043410443 430s Stats: nIt(DAVIDSON) = 15 430s Energy at sites (5, 6) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 9 431s Energy at sites (4, 5) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (3, 4) is -109.151043410447 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (2, 3) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (1, 2) is -109.151043410446 431s ****************************************************************** 431s *** Information on left sweep 0 of instruction 1: 431s *** Elapsed wall time = 3.642068 seconds 431s *** |--> S.join = 0.001608 seconds 431s *** |--> S.solve = 3.478425 seconds 431s *** |--> S.split = 0.008634 seconds 431s *** |--> Tensor update = 0.152828 seconds 431s *** |--> create = 0.031581 seconds 431s *** |--> destroy = 0.002203 seconds 431s *** |--> disk write = 0.019761 seconds 431s *** |--> disk read = 0.010229 seconds 431s *** |--> calc = 0.089034 seconds 431s *** Disk write bandwidth = 959.214999616511 MB/s 431s *** Disk read bandwidth = 1853.36035499942 MB/s 431s *** Minimum energy = -109.151043410447 431s *** Maximum discarded weight = 0 431s ****************************************************************** 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (0, 1) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (1, 2) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (2, 3) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (3, 4) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (4, 5) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (5, 6) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (6, 7) is -109.151043410447 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (7, 8) is -109.151043410446 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (8, 9) is -109.151043410447 431s Stats: nIt(DAVIDSON) = 1 431s Energy at sites (9, 10) is -109.151043410446 431s ****************************************************************** 431s *** Information on right sweep 0 of instruction 1: 431s *** Elapsed wall time = 0.587207 seconds 431s *** |--> S.join = 0.001618 seconds 431s *** |--> S.solve = 0.313688 seconds 431s *** |--> S.split = 0.00837 seconds 431s *** |--> Tensor update = 0.263033 seconds 431s *** |--> create = 0.031651 seconds 431s *** |--> destroy = 0.002243 seconds 431s *** |--> disk write = 0.019327 seconds 431s *** |--> disk read = 0.010485 seconds 431s *** |--> calc = 0.199314 seconds 431s *** Disk write bandwidth = 980.908732410051 MB/s 431s *** Disk read bandwidth = 1807.82523675936 MB/s 431s *** Minimum energy = -109.151043410447 431s *** Maximum discarded weight = 0 431s *** Energy difference with respect to previous leftright sweep = 1.2732925824821e-11 431s ****************************************************************** 431s *** Information on completed instruction 1: 431s *** The reduced virtual dimension DSU(2) = 1000 431s *** The total number of reduced MPS variables = 42088 431s *** Minimum energy encountered during all instructions = -109.151043410447 431s *** Minimum energy encountered during the last sweep = -109.151043410447 431s *** Maximum discarded weight during the last sweep = 0 431s ****************************************************************** 431s ******************************************** 431s *** 2-RDM and Correlations calculation *** 431s ******************************************** 432s N(N-1) = 90 432s Double trace of DMRG 2-RDM = 90.0000000000002 432s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410446 432s NOON of irrep Ag = [ 1.98870993934592 , 1.97535639881447 , 0.00984658522960905 , 0.00471479202188045 ]. 432s NOON of irrep B2g = [ 0.0697523373936872 ]. 432s NOON of irrep B3g = [ 0.0697523373932704 ]. 432s NOON of irrep B1u = [ 1.97775815302091 , 0.0233194557794455 , 0.00720915368201905 , 0.00159949148613394 ]. 432s NOON of irrep B2u = [ 1.93599067791652 ]. 432s NOON of irrep B3u = [ 1.93599067791615 ]. 432s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252970139 , 1.33875135445396 , 1.37978878235858 , 1.20422722447981 , 0.251359552854398 , 0.251359552853419 , 1.04224606516138 , 1.36623478651413 , 1.27403575332983 , 0.225831231513654 , 0.240070983617026 , 0.240070983617937 ]. 432s Idistance(0) = 8.93659280528048 432s Idistance(1) = 11.6738882243275 432s Idistance(2) = 19.8479652324455 432s *************************************************** 432s *** Timing information 2-RDM and Correlations *** 432s *************************************************** 432s *** Elapsed wall time = 0.70479 seconds 432s *** |--> MPS gauge change = 0.00343 seconds 432s *** |--> Diagram calc = 0.196876 seconds 432s *** |--> Tensor update = 0.502937 seconds 432s *** |--> create = 0.06943 seconds 432s *** |--> destroy = 0.00454800000000001 seconds 432s *** |--> disk write = 0.040811 seconds 432s *** |--> disk read = 0.023411 seconds 432s *** |--> calc = 0.364633 seconds 432s *** Disk write bandwidth = 929.576975383667 MB/s 432s *** Disk read bandwidth = 1620.47609851706 MB/s 432s *************************************************** 432s Info on DMRG::operators rm call to system: 0 432s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352550736299 432s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 432s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0019714096761478 432s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 432s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 6.80391252721734e-13 432s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.4624697236014 -0.462469723601405 432s 432s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 432s Copyright (C) 2013-2021 Sebastian Wouters 432s 432s This program is free software; you can redistribute it and/or modify 432s it under the terms of the GNU General Public License as published by 432s the Free Software Foundation; either version 2 of the License, or 432s (at your option) any later version. 432s 432s This program is distributed in the hope that it will be useful, 432s but WITHOUT ANY WARRANTY; without even the implied warranty of 432s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 432s GNU General Public License for more details. 432s 432s You should have received a copy of the GNU General Public License along 432s with this program; if not, write to the Free Software Foundation, Inc., 432s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 432s 432s Stats: nIt(DAVIDSON) = 7 432s Energy at sites (10, 11) is -101.103615182795 432s Stats: nIt(DAVIDSON) = 15 432s Energy at sites (9, 10) is -101.883631938243 432s Stats: nIt(DAVIDSON) = 20 432s Energy at sites (8, 9) is -103.270294275019 432s Stats: nIt(DAVIDSON) = 22 432s Energy at sites (7, 8) is -105.29588426144 433s Stats: nIt(DAVIDSON) = 30 433s Energy at sites (6, 7) is -107.334044519909 438s Stats: nIt(DAVIDSON) = 36 438s Energy at sites (5, 6) is -109.151031525195 439s Stats: nIt(DAVIDSON) = 11 439s Energy at sites (4, 5) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (3, 4) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (2, 3) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (1, 2) is -109.151043507909 440s ****************************************************************** 440s *** Information on left sweep 0 of instruction 0: 440s *** Elapsed wall time = 7.341229 seconds 440s *** |--> S.join = 0.001615 seconds 440s *** |--> S.solve = 7.175998 seconds 440s *** |--> S.split = 0.010913 seconds 440s *** |--> Tensor update = 0.152132 seconds 440s *** |--> create = 0.031718 seconds 440s *** |--> destroy = 0.002137 seconds 440s *** |--> disk write = 0.019486 seconds 440s *** |--> disk read = 0.010267 seconds 440s *** |--> calc = 0.088509 seconds 440s *** Disk write bandwidth = 972.752109587492 MB/s 440s *** Disk read bandwidth = 1846.50073743928 MB/s 440s *** Minimum energy = -109.151043507909 440s *** Maximum discarded weight = 0 440s ****************************************************************** 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (0, 1) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (1, 2) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (2, 3) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (3, 4) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (4, 5) is -109.151043507908 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (5, 6) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (6, 7) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (7, 8) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (8, 9) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (9, 10) is -109.151043507909 440s ****************************************************************** 440s *** Information on right sweep 0 of instruction 0: 440s *** Elapsed wall time = 0.585302 seconds 440s *** |--> S.join = 0.00179 seconds 440s *** |--> S.solve = 0.31287 seconds 440s *** |--> S.split = 0.008604 seconds 440s *** |--> Tensor update = 0.261458 seconds 440s *** |--> create = 0.031567 seconds 440s *** |--> destroy = 0.002185 seconds 440s *** |--> disk write = 0.019391 seconds 440s *** |--> disk read = 0.010518 seconds 440s *** |--> calc = 0.197777 seconds 440s *** Disk write bandwidth = 977.671242911096 MB/s 440s *** Disk read bandwidth = 1802.15322375184 MB/s 440s *** Minimum energy = -109.151043507909 440s *** Maximum discarded weight = 0 440s *** Energy difference with respect to previous leftright sweep = 109.151043507909 440s ****************************************************************** 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (10, 11) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (9, 10) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (8, 9) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (7, 8) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (6, 7) is -109.151043507909 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (5, 6) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (4, 5) is -109.151043507908 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (3, 4) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (2, 3) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (1, 2) is -109.151043507909 441s ****************************************************************** 441s *** Information on left sweep 1 of instruction 0: 441s *** Elapsed wall time = 0.479137 seconds 441s *** |--> S.join = 0.003817 seconds 441s *** |--> S.solve = 0.313224 seconds 441s *** |--> S.split = 0.008909 seconds 441s *** |--> Tensor update = 0.152762 seconds 441s *** |--> create = 0.031783 seconds 441s *** |--> destroy = 0.002228 seconds 441s *** |--> disk write = 0.019482 seconds 441s *** |--> disk read = 0.010367 seconds 441s *** |--> calc = 0.088885 seconds 441s *** Disk write bandwidth = 972.951832841694 MB/s 441s *** Disk read bandwidth = 1828.68940593123 MB/s 441s *** Minimum energy = -109.151043507909 441s *** Maximum discarded weight = 0 441s ****************************************************************** 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (0, 1) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (1, 2) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (2, 3) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (3, 4) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (4, 5) is -109.151043507908 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (5, 6) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (6, 7) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (7, 8) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (8, 9) is -109.151043507909 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (9, 10) is -109.151043507909 441s ****************************************************************** 441s *** Information on right sweep 1 of instruction 0: 441s *** Elapsed wall time = 0.587561 seconds 441s *** |--> S.join = 0.001675 seconds 441s *** |--> S.solve = 0.313884 seconds 441s *** |--> S.split = 0.008654 seconds 441s *** |--> Tensor update = 0.262823 seconds 441s *** |--> create = 0.031797 seconds 441s *** |--> destroy = 0.002159 seconds 441s *** |--> disk write = 0.019718 seconds 441s *** |--> disk read = 0.01068 seconds 441s *** |--> calc = 0.198452 seconds 441s *** Disk write bandwidth = 961.457707236487 MB/s 441s *** Disk read bandwidth = 1774.81719170617 MB/s 441s *** Minimum energy = -109.151043507909 441s *** Maximum discarded weight = 0 441s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 441s ****************************************************************** 441s *** Information on completed instruction 0: 441s *** The reduced virtual dimension DSU(2) = 500 441s *** The total number of reduced MPS variables = 42088 441s *** Minimum energy encountered during all instructions = -109.151043507909 441s *** Minimum energy encountered during the last sweep = -109.151043507909 441s *** Maximum discarded weight during the last sweep = 0 441s ****************************************************************** 441s Stats: nIt(DAVIDSON) = 6 441s Energy at sites (10, 11) is -109.151043507911 441s Stats: nIt(DAVIDSON) = 8 441s Energy at sites (9, 10) is -109.151043507913 441s Stats: nIt(DAVIDSON) = 9 441s Energy at sites (8, 9) is -109.151043507914 441s Stats: nIt(DAVIDSON) = 11 441s Energy at sites (7, 8) is -109.151043507915 442s Stats: nIt(DAVIDSON) = 15 442s Energy at sites (6, 7) is -109.151043507917 444s Stats: nIt(DAVIDSON) = 15 444s Energy at sites (5, 6) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 8 445s Energy at sites (4, 5) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (3, 4) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (2, 3) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (1, 2) is -109.15104350792 445s ****************************************************************** 445s *** Information on left sweep 0 of instruction 1: 445s *** Elapsed wall time = 3.554031 seconds 445s *** |--> S.join = 0.002289 seconds 445s *** |--> S.solve = 3.390492 seconds 445s *** |--> S.split = 0.008401 seconds 445s *** |--> Tensor update = 0.152283 seconds 445s *** |--> create = 0.031751 seconds 445s *** |--> destroy = 0.00219 seconds 445s *** |--> disk write = 0.019559 seconds 445s *** |--> disk read = 0.01023 seconds 445s *** |--> calc = 0.088535 seconds 445s *** Disk write bandwidth = 969.121509659076 MB/s 445s *** Disk read bandwidth = 1853.17918585426 MB/s 445s *** Minimum energy = -109.15104350792 445s *** Maximum discarded weight = 0 445s ****************************************************************** 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (0, 1) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (1, 2) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (2, 3) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (3, 4) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (4, 5) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (5, 6) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (6, 7) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (7, 8) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (8, 9) is -109.15104350792 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (9, 10) is -109.15104350792 445s ****************************************************************** 445s *** Information on right sweep 0 of instruction 1: 445s *** Elapsed wall time = 0.592616 seconds 445s *** |--> S.join = 0.003025 seconds 445s *** |--> S.solve = 0.313815 seconds 445s *** |--> S.split = 0.008566 seconds 445s *** |--> Tensor update = 0.266799 seconds 445s *** |--> create = 0.031642 seconds 445s *** |--> destroy = 0.002064 seconds 445s *** |--> disk write = 0.019469 seconds 445s *** |--> disk read = 0.010826 seconds 445s *** |--> calc = 0.202783 seconds 445s *** Disk write bandwidth = 973.754331053935 MB/s 445s *** Disk read bandwidth = 1750.88191459652 MB/s 445s *** Minimum energy = -109.15104350792 445s *** Maximum discarded weight = 0 445s *** Energy difference with respect to previous leftright sweep = 1.1681322575896e-11 445s ****************************************************************** 445s *** Information on completed instruction 1: 445s *** The reduced virtual dimension DSU(2) = 1000 445s *** The total number of reduced MPS variables = 42088 445s *** Minimum energy encountered during all instructions = -109.15104350792 445s *** Minimum energy encountered during the last sweep = -109.15104350792 445s *** Maximum discarded weight during the last sweep = 0 445s ****************************************************************** 445s ******************************************** 445s *** 2-RDM and Correlations calculation *** 445s ******************************************** 446s N(N-1) = 90 446s Double trace of DMRG 2-RDM = 90.0000000000001 446s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350792 446s NOON of irrep Ag = [ 1.98871065653529 , 1.97536184406364 , 0.00984594654762503 , 0.00470488727371232 ]. 446s NOON of irrep B2g = [ 0.0697521716474932 ]. 446s NOON of irrep B3g = [ 0.0697521716457847 ]. 446s NOON of irrep B1u = [ 1.97776167386571 , 0.0233210604695841 , 0.00720720327391571 , 0.00159952870136273 ]. 446s NOON of irrep B2u = [ 1.93599142798868 ]. 446s NOON of irrep B3u = [ 1.93599142798721 ]. 446s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463502229793 , 1.33874717931328 , 1.37978707844374 , 1.20421763853829 , 0.251356540112979 , 0.251356540109443 , 1.04223029263732 , 1.36623615161645 , 1.27404266117676 , 0.225830076811333 , 0.240066876596872 , 0.240066876600046 ]. 446s Idistance(0) = 8.93660157378291 446s Idistance(1) = 11.6738923349169 446s Idistance(2) = 19.8477407521825 446s *************************************************** 446s *** Timing information 2-RDM and Correlations *** 446s *************************************************** 446s *** Elapsed wall time = 0.849854 seconds 446s *** |--> MPS gauge change = 0.005204 seconds 446s *** |--> Diagram calc = 0.197184 seconds 446s *** |--> Tensor update = 0.645967 seconds 446s *** |--> create = 0.069224 seconds 446s *** |--> destroy = 0.004562 seconds 446s *** |--> disk write = 0.174641 seconds 446s *** |--> disk read = 0.025758 seconds 446s *** |--> calc = 0.371677 seconds 446s *** Disk write bandwidth = 217.228290850275 MB/s 446s *** Disk read bandwidth = 1472.82265480172 MB/s 446s *************************************************** 446s Info on DMRG::operators rm call to system: 0 446s DMRGSCF::construct_gradient : Norm of the gradient = 3.10813201430021e-05 446s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 446s DMRGSCF::augmentedHessianNR : Norm of the update = 6.71563794663914e-05 446s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 446s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 8.95702545914469e-14 446s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15603305544038 -0.218672047436236 0.0626389919958518 446s 446s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 446s Copyright (C) 2013-2021 Sebastian Wouters 446s 446s This program is free software; you can redistribute it and/or modify 446s it under the terms of the GNU General Public License as published by 446s the Free Software Foundation; either version 2 of the License, or 446s (at your option) any later version. 446s 446s This program is distributed in the hope that it will be useful, 446s but WITHOUT ANY WARRANTY; without even the implied warranty of 446s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 446s GNU General Public License for more details. 446s 446s You should have received a copy of the GNU General Public License along 446s with this program; if not, write to the Free Software Foundation, Inc., 446s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 446s 447s Stats: nIt(DAVIDSON) = 7 447s Energy at sites (10, 11) is -101.688105728647 447s Stats: nIt(DAVIDSON) = 12 447s Energy at sites (9, 10) is -102.095784962197 447s Stats: nIt(DAVIDSON) = 19 447s Energy at sites (8, 9) is -103.208972450508 447s Stats: nIt(DAVIDSON) = 20 447s Energy at sites (7, 8) is -105.162682151177 448s Stats: nIt(DAVIDSON) = 30 448s Energy at sites (6, 7) is -107.455387499584 453s Stats: nIt(DAVIDSON) = 37 453s Energy at sites (5, 6) is -109.151034630003 454s Stats: nIt(DAVIDSON) = 10 454s Energy at sites (4, 5) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (3, 4) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (2, 3) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (1, 2) is -109.151043507998 454s ****************************************************************** 454s *** Information on left sweep 0 of instruction 0: 454s *** Elapsed wall time = 7.409215 seconds 454s *** |--> S.join = 0.003693 seconds 454s *** |--> S.solve = 7.243453 seconds 454s *** |--> S.split = 0.008831 seconds 454s *** |--> Tensor update = 0.152877 seconds 454s *** |--> create = 0.031512 seconds 454s *** |--> destroy = 0.002025 seconds 454s *** |--> disk write = 0.020165 seconds 454s *** |--> disk read = 0.010128 seconds 454s *** |--> calc = 0.089029 seconds 454s *** Disk write bandwidth = 939.997401806193 MB/s 454s *** Disk read bandwidth = 1871.84272030895 MB/s 454s *** Minimum energy = -109.151043507998 454s *** Maximum discarded weight = 0 454s ****************************************************************** 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (0, 1) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (1, 2) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (2, 3) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (3, 4) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (4, 5) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (5, 6) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (6, 7) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (7, 8) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (8, 9) is -109.151043507998 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (9, 10) is -109.151043507998 454s ****************************************************************** 454s *** Information on right sweep 0 of instruction 0: 454s *** Elapsed wall time = 0.596252 seconds 454s *** |--> S.join = 0.002165 seconds 454s *** |--> S.solve = 0.315968 seconds 454s *** |--> S.split = 0.00872 seconds 454s *** |--> Tensor update = 0.268965 seconds 454s *** |--> create = 0.031699 seconds 454s *** |--> destroy = 0.002096 seconds 454s *** |--> disk write = 0.019677 seconds 454s *** |--> disk read = 0.011568 seconds 454s *** |--> calc = 0.203904 seconds 454s *** Disk write bandwidth = 963.461049514106 MB/s 454s *** Disk read bandwidth = 1638.57603798599 MB/s 454s *** Minimum energy = -109.151043507998 454s *** Maximum discarded weight = 0 454s *** Energy difference with respect to previous leftright sweep = 109.151043507998 454s ****************************************************************** 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (10, 11) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (9, 10) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (8, 9) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (7, 8) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (6, 7) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (5, 6) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (4, 5) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (3, 4) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (2, 3) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (1, 2) is -109.151043507998 455s ****************************************************************** 455s *** Information on left sweep 1 of instruction 0: 455s *** Elapsed wall time = 0.481482 seconds 455s *** |--> S.join = 0.005279 seconds 455s *** |--> S.solve = 0.314393 seconds 455s *** |--> S.split = 0.008699 seconds 455s *** |--> Tensor update = 0.15288 seconds 455s *** |--> create = 0.031859 seconds 455s *** |--> destroy = 0.002103 seconds 455s *** |--> disk write = 0.019888 seconds 455s *** |--> disk read = 0.010324 seconds 455s *** |--> calc = 0.088681 seconds 455s *** Disk write bandwidth = 953.089682593618 MB/s 455s *** Disk read bandwidth = 1836.3059929571 MB/s 455s *** Minimum energy = -109.151043507998 455s *** Maximum discarded weight = 0 455s ****************************************************************** 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (0, 1) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (1, 2) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (2, 3) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (3, 4) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (4, 5) is -109.151043507998 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (5, 6) is -109.151043507998 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (6, 7) is -109.151043507998 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (7, 8) is -109.151043507998 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (8, 9) is -109.151043507998 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (9, 10) is -109.151043507998 456s ****************************************************************** 456s *** Information on right sweep 1 of instruction 0: 456s *** Elapsed wall time = 0.592622 seconds 456s *** |--> S.join = 0.004971 seconds 456s *** |--> S.solve = 0.315718 seconds 456s *** |--> S.split = 0.008621 seconds 456s *** |--> Tensor update = 0.26307 seconds 456s *** |--> create = 0.031757 seconds 456s *** |--> destroy = 0.001985 seconds 456s *** |--> disk write = 0.020077 seconds 456s *** |--> disk read = 0.010682 seconds 456s *** |--> calc = 0.198549 seconds 456s *** Disk write bandwidth = 944.26573050202 MB/s 456s *** Disk read bandwidth = 1774.48489116475 MB/s 456s *** Minimum energy = -109.151043507998 456s *** Maximum discarded weight = 0 456s *** Energy difference with respect to previous leftright sweep = 0 456s ****************************************************************** 456s *** Information on completed instruction 0: 456s *** The reduced virtual dimension DSU(2) = 500 456s *** The total number of reduced MPS variables = 42088 456s *** Minimum energy encountered during all instructions = -109.151043507998 456s *** Minimum energy encountered during the last sweep = -109.151043507998 456s *** Maximum discarded weight during the last sweep = 0 456s ****************************************************************** 456s Stats: nIt(DAVIDSON) = 6 456s Energy at sites (10, 11) is -109.151043508002 456s Stats: nIt(DAVIDSON) = 9 456s Energy at sites (9, 10) is -109.15104350801 456s Stats: nIt(DAVIDSON) = 9 456s Energy at sites (8, 9) is -109.151043508011 456s Stats: nIt(DAVIDSON) = 11 456s Energy at sites (7, 8) is -109.151043508012 456s Stats: nIt(DAVIDSON) = 15 456s Energy at sites (6, 7) is -109.151043508014 458s Stats: nIt(DAVIDSON) = 16 458s Energy at sites (5, 6) is -109.15104350802 459s Stats: nIt(DAVIDSON) = 9 459s Energy at sites (4, 5) is -109.15104350802 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (3, 4) is -109.15104350802 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (2, 3) is -109.15104350802 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (1, 2) is -109.15104350802 459s ****************************************************************** 459s *** Information on left sweep 0 of instruction 1: 459s *** Elapsed wall time = 3.806878 seconds 459s *** |--> S.join = 0.003834 seconds 459s *** |--> S.solve = 3.641283 seconds 459s *** |--> S.split = 0.008701 seconds 459s *** |--> Tensor update = 0.152585 seconds 459s *** |--> create = 0.031826 seconds 459s *** |--> destroy = 0.001999 seconds 459s *** |--> disk write = 0.020575 seconds 459s *** |--> disk read = 0.010296 seconds 459s *** |--> calc = 0.08786 seconds 459s *** Disk write bandwidth = 921.265983349787 MB/s 459s *** Disk read bandwidth = 1841.29983209878 MB/s 459s *** Minimum energy = -109.15104350802 459s *** Maximum discarded weight = 0 459s ****************************************************************** 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (0, 1) is -109.15104350802 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (1, 2) is -109.15104350802 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (2, 3) is -109.15104350802 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (3, 4) is -109.15104350802 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (4, 5) is -109.15104350802 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (5, 6) is -109.15104350802 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (6, 7) is -109.15104350802 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (7, 8) is -109.15104350802 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (8, 9) is -109.15104350802 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (9, 10) is -109.15104350802 460s ****************************************************************** 460s *** Information on right sweep 0 of instruction 1: 460s *** Elapsed wall time = 0.58833 seconds 460s *** |--> S.join = 0.001577 seconds 460s *** |--> S.solve = 0.315105 seconds 460s *** |--> S.split = 0.008572 seconds 460s *** |--> Tensor update = 0.26261 seconds 460s *** |--> create = 0.031879 seconds 460s *** |--> destroy = 0.001938 seconds 460s *** |--> disk write = 0.019871 seconds 460s *** |--> disk read = 0.010743 seconds 460s *** |--> calc = 0.198154 seconds 460s *** Disk write bandwidth = 954.054807070055 MB/s 460s *** Disk read bandwidth = 1764.40916014352 MB/s 460s *** Minimum energy = -109.15104350802 460s *** Maximum discarded weight = 0 460s *** Energy difference with respect to previous leftright sweep = 2.20126139538479e-11 460s ****************************************************************** 460s *** Information on completed instruction 1: 460s *** The reduced virtual dimension DSU(2) = 1000 460s *** The total number of reduced MPS variables = 42088 460s *** Minimum energy encountered during all instructions = -109.15104350802 460s *** Minimum energy encountered during the last sweep = -109.15104350802 460s *** Maximum discarded weight during the last sweep = 0 460s ****************************************************************** 460s ******************************************** 460s *** 2-RDM and Correlations calculation *** 460s ******************************************** 460s N(N-1) = 90 460s Double trace of DMRG 2-RDM = 90.0000000000002 460s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 460s NOON of irrep Ag = [ 1.98871063394057 , 1.97536197349686 , 0.00984591811162027 , 0.00470461502194706 ]. 460s NOON of irrep B2g = [ 0.0697523239404964 ]. 460s NOON of irrep B3g = [ 0.0697523239410446 ]. 460s NOON of irrep B1u = [ 1.97776169845496 , 0.0233211322235442 , 0.00720716901476261 , 0.00159956955560134 ]. 460s NOON of irrep B2u = [ 1.93599132114903 ]. 460s NOON of irrep B3u = [ 1.93599132114958 ]. 461s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463444391479 , 1.33874707309712 , 1.37978706055099 , 1.20421736997147 , 0.251356880509963 , 0.251356880510902 , 1.04222966884798 , 1.36623614355551 , 1.27404305979206 , 0.225830094054944 , 0.240067136193409 , 0.240067136192412 ]. 461s Idistance(0) = 8.9366018047575 461s Idistance(1) = 11.6738926637952 461s Idistance(2) = 19.8477368339705 461s *************************************************** 461s *** Timing information 2-RDM and Correlations *** 461s *************************************************** 461s *** Elapsed wall time = 0.709294 seconds 461s *** |--> MPS gauge change = 0.004243 seconds 461s *** |--> Diagram calc = 0.19646 seconds 461s *** |--> Tensor update = 0.507398 seconds 461s *** |--> create = 0.069286 seconds 461s *** |--> destroy = 0.004587 seconds 461s *** |--> disk write = 0.049142 seconds 461s *** |--> disk read = 0.024349 seconds 461s *** |--> calc = 0.359931 seconds 461s *** Disk write bandwidth = 771.986609059111 MB/s 461s *** Disk read bandwidth = 1558.05026663858 MB/s 461s *************************************************** 461s Info on DMRG::operators rm call to system: 0 461s DMRGSCF::construct_gradient : Norm of the gradient = 3.90885266030019e-06 461s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 461s DMRGSCF::augmentedHessianNR : Norm of the update = 7.21490070504522e-07 461s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 461s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.19244880824787e-12 461s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.02940350453133 -0.0327556503590779 0.00463961654494695 -0.0012874707171977 461s 461s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 461s Copyright (C) 2013-2021 Sebastian Wouters 461s 461s This program is free software; you can redistribute it and/or modify 461s it under the terms of the GNU General Public License as published by 461s the Free Software Foundation; either version 2 of the License, or 461s (at your option) any later version. 461s 461s This program is distributed in the hope that it will be useful, 461s but WITHOUT ANY WARRANTY; without even the implied warranty of 461s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 461s GNU General Public License for more details. 461s 461s You should have received a copy of the GNU General Public License along 461s with this program; if not, write to the Free Software Foundation, Inc., 461s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 461s 461s Stats: nIt(DAVIDSON) = 8 461s Energy at sites (10, 11) is -100.964726394783 461s Stats: nIt(DAVIDSON) = 13 461s Energy at sites (9, 10) is -102.192181143561 461s Stats: nIt(DAVIDSON) = 16 461s Energy at sites (8, 9) is -102.989430253939 461s Stats: nIt(DAVIDSON) = 18 461s Energy at sites (7, 8) is -105.155614496665 462s Stats: nIt(DAVIDSON) = 27 462s Energy at sites (6, 7) is -107.498633848902 466s Stats: nIt(DAVIDSON) = 32 466s Energy at sites (5, 6) is -109.151032490591 467s Stats: nIt(DAVIDSON) = 9 467s Energy at sites (4, 5) is -109.151043507992 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (3, 4) is -109.151043507992 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (2, 3) is -109.151043507992 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (1, 2) is -109.151043507992 467s ****************************************************************** 467s *** Information on left sweep 0 of instruction 0: 467s *** Elapsed wall time = 6.469801 seconds 467s *** |--> S.join = 0.004406 seconds 467s *** |--> S.solve = 6.300152 seconds 467s *** |--> S.split = 0.012809 seconds 467s *** |--> Tensor update = 0.151911 seconds 467s *** |--> create = 0.031722 seconds 467s *** |--> destroy = 0.002172 seconds 467s *** |--> disk write = 0.019864 seconds 467s *** |--> disk read = 0.010307 seconds 467s *** |--> calc = 0.08783 seconds 467s *** Disk write bandwidth = 954.241220671661 MB/s 467s *** Disk read bandwidth = 1839.33473089057 MB/s 467s *** Minimum energy = -109.151043507992 467s *** Maximum discarded weight = 0 467s ****************************************************************** 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (0, 1) is -109.151043507992 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (1, 2) is -109.151043507992 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (2, 3) is -109.151043507992 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (3, 4) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (4, 5) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (5, 6) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (6, 7) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (7, 8) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (8, 9) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (9, 10) is -109.151043507992 468s ****************************************************************** 468s *** Information on right sweep 0 of instruction 0: 468s *** Elapsed wall time = 0.608275 seconds 468s *** |--> S.join = 0.001593 seconds 468s *** |--> S.solve = 0.314102 seconds 468s *** |--> S.split = 0.008589 seconds 468s *** |--> Tensor update = 0.268075 seconds 468s *** |--> create = 0.031773 seconds 468s *** |--> destroy = 0.002085 seconds 468s *** |--> disk write = 0.01966 seconds 468s *** |--> disk read = 0.010556 seconds 468s *** |--> calc = 0.203986 seconds 468s *** Disk write bandwidth = 964.294154185609 MB/s 468s *** Disk read bandwidth = 1795.66574530332 MB/s 468s *** Minimum energy = -109.151043507992 468s *** Maximum discarded weight = 0 468s *** Energy difference with respect to previous leftright sweep = 109.151043507992 468s ****************************************************************** 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (10, 11) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (9, 10) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (8, 9) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (7, 8) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (6, 7) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (5, 6) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (4, 5) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (3, 4) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (2, 3) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (1, 2) is -109.151043507992 468s ****************************************************************** 468s *** Information on left sweep 1 of instruction 0: 468s *** Elapsed wall time = 0.480016 seconds 468s *** |--> S.join = 0.00164 seconds 468s *** |--> S.solve = 0.313964 seconds 468s *** |--> S.split = 0.0086 seconds 468s *** |--> Tensor update = 0.155269 seconds 468s *** |--> create = 0.031717 seconds 468s *** |--> destroy = 0.002083 seconds 468s *** |--> disk write = 0.020164 seconds 468s *** |--> disk read = 0.010321 seconds 468s *** |--> calc = 0.090962 seconds 468s *** Disk write bandwidth = 940.044019411916 MB/s 468s *** Disk read bandwidth = 1836.83975111802 MB/s 468s *** Minimum energy = -109.151043507992 468s *** Maximum discarded weight = 0 468s ****************************************************************** 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (0, 1) is -109.151043507992 468s Stats: nIt(DAVIDSON) = 1 468s Energy at sites (1, 2) is -109.151043507992 469s Stats: nIt(DAVIDSON) = 1 469s Energy at sites (2, 3) is -109.151043507992 469s Stats: nIt(DAVIDSON) = 1 469s Energy at sites (3, 4) is -109.151043507992 469s Stats: nIt(DAVIDSON) = 1 469s Energy at sites (4, 5) is -109.151043507992 469s Stats: nIt(DAVIDSON) = 1 469s Energy at sites (5, 6) is -109.151043507992 469s Stats: nIt(DAVIDSON) = 1 469s Energy at sites (6, 7) is -109.151043507992 469s Stats: nIt(DAVIDSON) = 1 469s Energy at sites (7, 8) is -109.151043507992 469s Stats: nIt(DAVIDSON) = 1 469s Energy at sites (8, 9) is -109.151043507992 469s Stats: nIt(DAVIDSON) = 1 469s Energy at sites (9, 10) is -109.151043507992 469s ****************************************************************** 469s *** Information on right sweep 1 of instruction 0: 469s *** Elapsed wall time = 0.588768 seconds 469s *** |--> S.join = 0.001558 seconds 469s *** |--> S.solve = 0.314176 seconds 469s *** |--> S.split = 0.008631 seconds 469s *** |--> Tensor update = 0.264174 seconds 469s *** |--> create = 0.031973 seconds 469s *** |--> destroy = 0.002008 seconds 469s *** |--> disk write = 0.019673 seconds 469s *** |--> disk read = 0.010457 seconds 469s *** |--> calc = 0.200043 seconds 469s *** Disk write bandwidth = 963.656944608807 MB/s 469s *** Disk read bandwidth = 1812.6659278399 MB/s 469s *** Minimum energy = -109.151043507992 469s *** Maximum discarded weight = 0 469s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 469s ****************************************************************** 469s *** Information on completed instruction 0: 469s *** The reduced virtual dimension DSU(2) = 500 469s *** The total number of reduced MPS variables = 42088 469s *** Minimum energy encountered during all instructions = -109.151043507992 469s *** Minimum energy encountered during the last sweep = -109.151043507992 469s *** Maximum discarded weight during the last sweep = 0 469s ****************************************************************** 469s Stats: nIt(DAVIDSON) = 6 469s Energy at sites (10, 11) is -109.151043507997 469s Stats: nIt(DAVIDSON) = 9 469s Energy at sites (9, 10) is -109.151043508009 469s Stats: nIt(DAVIDSON) = 9 469s Energy at sites (8, 9) is -109.15104350801 469s Stats: nIt(DAVIDSON) = 11 469s Energy at sites (7, 8) is -109.151043508012 470s Stats: nIt(DAVIDSON) = 16 470s Energy at sites (6, 7) is -109.151043508014 472s Stats: nIt(DAVIDSON) = 15 472s Energy at sites (5, 6) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 9 473s Energy at sites (4, 5) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (3, 4) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (2, 3) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (1, 2) is -109.15104350802 473s ****************************************************************** 473s *** Information on left sweep 0 of instruction 1: 473s *** Elapsed wall time = 3.677802 seconds 473s *** |--> S.join = 0.001597 seconds 473s *** |--> S.solve = 3.509849 seconds 473s *** |--> S.split = 0.011836 seconds 473s *** |--> Tensor update = 0.154328 seconds 473s *** |--> create = 0.031777 seconds 473s *** |--> destroy = 0.002163 seconds 473s *** |--> disk write = 0.019825 seconds 473s *** |--> disk read = 0.01025 seconds 473s *** |--> calc = 0.090297 seconds 473s *** Disk write bandwidth = 956.118416515605 MB/s 473s *** Disk read bandwidth = 1849.56322646723 MB/s 473s *** Minimum energy = -109.15104350802 473s *** Maximum discarded weight = 0 473s ****************************************************************** 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (0, 1) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (1, 2) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (2, 3) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (3, 4) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (4, 5) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (5, 6) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (6, 7) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (7, 8) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (8, 9) is -109.15104350802 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (9, 10) is -109.15104350802 473s ****************************************************************** 473s *** Information on right sweep 0 of instruction 1: 473s *** Elapsed wall time = 0.589692 seconds 473s *** |--> S.join = 0.00157 seconds 473s *** |--> S.solve = 0.313142 seconds 473s *** |--> S.split = 0.009148 seconds 473s *** |--> Tensor update = 0.265375 seconds 473s *** |--> create = 0.031667 seconds 473s *** |--> destroy = 0.002094 seconds 473s *** |--> disk write = 0.0195 seconds 473s *** |--> disk read = 0.010875 seconds 473s *** |--> calc = 0.20122 seconds 473s *** Disk write bandwidth = 972.206311348157 MB/s 473s *** Disk read bandwidth = 1742.99288344109 MB/s 473s *** Minimum energy = -109.15104350802 473s *** Maximum discarded weight = 0 473s *** Energy difference with respect to previous leftright sweep = 2.79669620795175e-11 473s ****************************************************************** 473s *** Information on completed instruction 1: 473s *** The reduced virtual dimension DSU(2) = 1000 473s *** The total number of reduced MPS variables = 42088 473s *** Minimum energy encountered during all instructions = -109.15104350802 473s *** Minimum energy encountered during the last sweep = -109.15104350802 473s *** Maximum discarded weight during the last sweep = 0 473s ****************************************************************** 473s ******************************************** 473s *** 2-RDM and Correlations calculation *** 473s ******************************************** 474s N(N-1) = 90 474s Double trace of DMRG 2-RDM = 90.0000000000002 474s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 474s NOON of irrep Ag = [ 1.98871063376648 , 1.97536197528164 , 0.00984591693692478 , 0.00470461410540148 ]. 474s NOON of irrep B2g = [ 0.0697523321121108 ]. 474s NOON of irrep B3g = [ 0.0697523321120811 ]. 474s NOON of irrep B1u = [ 1.97776169568404 , 0.0233211325426317 , 0.00720716795911377 , 0.0015995699250829 ]. 474s NOON of irrep B2u = [ 1.93599131478727 ]. 474s NOON of irrep B3u = [ 1.93599131478725 ]. 474s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463442911442 , 1.3387470766489 , 1.37978706222524 , 1.20421735841719 , 0.251356900948367 , 0.251356900948286 , 1.04222965161195 , 1.36623614203597 , 1.27404307010997 , 0.225830097714096 , 0.240067153484852 , 0.240067153484926 ]. 474s Idistance(0) = 8.93660182347823 474s Idistance(1) = 11.6738927210754 474s Idistance(2) = 19.8477370357877 474s *************************************************** 474s *** Timing information 2-RDM and Correlations *** 474s *************************************************** 474s *** Elapsed wall time = 0.712398 seconds 474s *** |--> MPS gauge change = 0.003424 seconds 474s *** |--> Diagram calc = 0.203268 seconds 474s *** |--> Tensor update = 0.504197 seconds 474s *** |--> create = 0.069585 seconds 474s *** |--> destroy = 0.004457 seconds 474s *** |--> disk write = 0.041823 seconds 474s *** |--> disk read = 0.023254 seconds 474s *** |--> calc = 0.364969 seconds 474s *** Disk write bandwidth = 907.08380418389 MB/s 474s *** Disk read bandwidth = 1631.41678603177 MB/s 474s *************************************************** 474s Info on DMRG::operators rm call to system: 0 474s DMRGSCF::construct_gradient : Norm of the gradient = 8.77457825037739e-08 474s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 21 Davidson iterations. 474s DMRGSCF::augmentedHessianNR : Norm of the update = 1.11931822691094e-07 474s No file /tmp/CheMPS2_eri_temp.h5 found. 474s 474s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 474s Copyright (C) 2013-2021 Sebastian Wouters 474s 474s This program is free software; you can redistribute it and/or modify 474s it under the terms of the GNU General Public License as published by 474s the Free Software Foundation; either version 2 of the License, or 474s (at your option) any later version. 474s 474s This program is distributed in the hope that it will be useful, 474s but WITHOUT ANY WARRANTY; without even the implied warranty of 474s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 474s GNU General Public License for more details. 474s 474s You should have received a copy of the GNU General Public License along 474s with this program; if not, write to the Free Software Foundation, Inc., 474s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 474s 474s Stats: nIt(DAVIDSON) = 6 474s Energy at sites (10, 11) is -101.952260692965 474s Stats: nIt(DAVIDSON) = 8 474s Energy at sites (9, 10) is -102.461288608179 474s Stats: nIt(DAVIDSON) = 17 474s Energy at sites (8, 9) is -103.090453943206 474s Stats: nIt(DAVIDSON) = 19 474s Energy at sites (7, 8) is -105.294465977135 475s Stats: nIt(DAVIDSON) = 28 475s Energy at sites (6, 7) is -107.50806313543 480s Stats: nIt(DAVIDSON) = 36 480s Energy at sites (5, 6) is -109.151035400852 481s Stats: nIt(DAVIDSON) = 11 481s Energy at sites (4, 5) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (3, 4) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (2, 3) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (1, 2) is -109.15104350801 482s ****************************************************************** 482s *** Information on left sweep 0 of instruction 0: 482s *** Elapsed wall time = 7.255412 seconds 482s *** |--> S.join = 0.004652 seconds 482s *** |--> S.solve = 7.088917 seconds 482s *** |--> S.split = 0.008735 seconds 482s *** |--> Tensor update = 0.152566 seconds 482s *** |--> create = 0.031446 seconds 482s *** |--> destroy = 0.00202 seconds 482s *** |--> disk write = 0.019699 seconds 482s *** |--> disk read = 0.010156 seconds 482s *** |--> calc = 0.089229 seconds 482s *** Disk write bandwidth = 962.23400210274 MB/s 482s *** Disk read bandwidth = 1866.68206688549 MB/s 482s *** Minimum energy = -109.15104350801 482s *** Maximum discarded weight = 0 482s ****************************************************************** 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (0, 1) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (1, 2) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (2, 3) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (3, 4) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (4, 5) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (5, 6) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (6, 7) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (7, 8) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (8, 9) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (9, 10) is -109.15104350801 482s ****************************************************************** 482s *** Information on right sweep 0 of instruction 0: 482s *** Elapsed wall time = 0.594994 seconds 482s *** |--> S.join = 0.005949 seconds 482s *** |--> S.solve = 0.314796 seconds 482s *** |--> S.split = 0.00924 seconds 482s *** |--> Tensor update = 0.26455 seconds 482s *** |--> create = 0.031891 seconds 482s *** |--> destroy = 0.002042 seconds 482s *** |--> disk write = 0.019491 seconds 482s *** |--> disk read = 0.010585 seconds 482s *** |--> calc = 0.200522 seconds 482s *** Disk write bandwidth = 972.655229146225 MB/s 482s *** Disk read bandwidth = 1790.74611312441 MB/s 482s *** Minimum energy = -109.15104350801 482s *** Maximum discarded weight = 0 482s *** Energy difference with respect to previous leftright sweep = 109.15104350801 482s ****************************************************************** 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (10, 11) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (9, 10) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (8, 9) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (7, 8) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (6, 7) is -109.15104350801 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (5, 6) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (4, 5) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (3, 4) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (2, 3) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (1, 2) is -109.15104350801 483s ****************************************************************** 483s *** Information on left sweep 1 of instruction 0: 483s *** Elapsed wall time = 0.486899 seconds 483s *** |--> S.join = 0.010197 seconds 483s *** |--> S.solve = 0.314445 seconds 483s *** |--> S.split = 0.008564 seconds 483s *** |--> Tensor update = 0.153156 seconds 483s *** |--> create = 0.032074 seconds 483s *** |--> destroy = 0.00244 seconds 483s *** |--> disk write = 0.019631 seconds 483s *** |--> disk read = 0.010351 seconds 483s *** |--> calc = 0.088642 seconds 483s *** Disk write bandwidth = 965.567093241398 MB/s 483s *** Disk read bandwidth = 1831.51609228954 MB/s 483s *** Minimum energy = -109.15104350801 483s *** Maximum discarded weight = 0 483s ****************************************************************** 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (0, 1) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (1, 2) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (2, 3) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (3, 4) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (4, 5) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (5, 6) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (6, 7) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (7, 8) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (8, 9) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (9, 10) is -109.15104350801 483s ****************************************************************** 483s *** Information on right sweep 1 of instruction 0: 483s *** Elapsed wall time = 0.594854 seconds 483s *** |--> S.join = 0.006475 seconds 483s *** |--> S.solve = 0.314474 seconds 483s *** |--> S.split = 0.008571 seconds 483s *** |--> Tensor update = 0.264921 seconds 483s *** |--> create = 0.032236 seconds 483s *** |--> destroy = 0.002375 seconds 483s *** |--> disk write = 0.019731 seconds 483s *** |--> disk read = 0.010589 seconds 483s *** |--> calc = 0.199971 seconds 483s *** Disk write bandwidth = 960.824239586897 MB/s 483s *** Disk read bandwidth = 1790.06965789233 MB/s 483s *** Minimum energy = -109.15104350801 483s *** Maximum discarded weight = 0 483s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 483s ****************************************************************** 483s *** Information on completed instruction 0: 483s *** The reduced virtual dimension DSU(2) = 500 483s *** The total number of reduced MPS variables = 42088 483s *** Minimum energy encountered during all instructions = -109.15104350801 483s *** Minimum energy encountered during the last sweep = -109.15104350801 483s *** Maximum discarded weight during the last sweep = 0 483s ****************************************************************** 483s Stats: nIt(DAVIDSON) = 6 483s Energy at sites (10, 11) is -109.151043508012 483s Stats: nIt(DAVIDSON) = 8 483s Energy at sites (9, 10) is -109.151043508014 483s Stats: nIt(DAVIDSON) = 9 483s Energy at sites (8, 9) is -109.151043508014 483s Stats: nIt(DAVIDSON) = 11 483s Energy at sites (7, 8) is -109.151043508015 484s Stats: nIt(DAVIDSON) = 15 484s Energy at sites (6, 7) is -109.151043508017 486s Stats: nIt(DAVIDSON) = 15 486s Energy at sites (5, 6) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 9 487s Energy at sites (4, 5) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (3, 4) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (2, 3) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (1, 2) is -109.15104350802 487s ****************************************************************** 487s *** Information on left sweep 0 of instruction 1: 487s *** Elapsed wall time = 3.648374 seconds 487s *** |--> S.join = 0.004178 seconds 487s *** |--> S.solve = 3.48081 seconds 487s *** |--> S.split = 0.008688 seconds 487s *** |--> Tensor update = 0.154224 seconds 487s *** |--> create = 0.0318 seconds 487s *** |--> destroy = 0.00246 seconds 487s *** |--> disk write = 0.01993 seconds 487s *** |--> disk read = 0.010442 seconds 487s *** |--> calc = 0.089571 seconds 487s *** Disk write bandwidth = 951.081164446657 MB/s 487s *** Disk read bandwidth = 1815.55478560516 MB/s 487s *** Minimum energy = -109.15104350802 487s *** Maximum discarded weight = 0 487s ****************************************************************** 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (0, 1) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (1, 2) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (2, 3) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (3, 4) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (4, 5) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (5, 6) is -109.15104350802 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (6, 7) is -109.15104350802 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (7, 8) is -109.15104350802 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (8, 9) is -109.15104350802 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (9, 10) is -109.15104350802 488s ****************************************************************** 488s *** Information on right sweep 0 of instruction 1: 488s *** Elapsed wall time = 0.588473 seconds 488s *** |--> S.join = 0.001494 seconds 488s *** |--> S.solve = 0.313906 seconds 488s *** |--> S.split = 0.008544 seconds 488s *** |--> Tensor update = 0.264037 seconds 488s *** |--> create = 0.032605 seconds 488s *** |--> destroy = 0.002544 seconds 488s *** |--> disk write = 0.019472 seconds 488s *** |--> disk read = 0.010649 seconds 488s *** |--> calc = 0.198744 seconds 488s *** Disk write bandwidth = 973.604307276554 MB/s 488s *** Disk read bandwidth = 1779.9838113834 MB/s 488s *** Minimum energy = -109.15104350802 488s *** Maximum discarded weight = 0 488s *** Energy difference with respect to previous leftright sweep = 1.00044417195022e-11 488s ****************************************************************** 488s *** Information on completed instruction 1: 488s *** The reduced virtual dimension DSU(2) = 1000 488s *** The total number of reduced MPS variables = 42088 488s *** Minimum energy encountered during all instructions = -109.15104350802 488s *** Minimum energy encountered during the last sweep = -109.15104350802 488s *** Maximum discarded weight during the last sweep = 0 488s ****************************************************************** 488s **************************************************** 488s *** 2-RDM, 3-RDM, and Correlations calculation *** 488s **************************************************** 488s N(N-1) = 90 488s Double trace of DMRG 2-RDM = 90 488s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 488s NOON of irrep Ag = [ 1.98871063376627 , 1.97536197528147 , 0.00984591693673322 , 0.00470461410539791 ]. 488s NOON of irrep B2g = [ 0.069752332109896 ]. 488s NOON of irrep B3g = [ 0.069752332109865 ]. 488s NOON of irrep B1u = [ 1.97776169568407 , 0.0233211325424856 , 0.00720716795898018 , 0.00159956992504187 ]. 488s NOON of irrep B2u = [ 1.93599131478991 ]. 488s NOON of irrep B3u = [ 1.93599131478989 ]. 490s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463442911316 , 1.3387470766495 , 1.37978706222613 , 1.20421735841899 , 0.25135690094572 , 0.251356900945637 , 1.04222965161153 , 1.36623614203597 , 1.27404307011003 , 0.225830097714339 , 0.240067153481129 , 0.240067153481205 ]. 490s Idistance(0) = 8.93660182347531 490s Idistance(1) = 11.6738927211123 490s Idistance(2) = 19.8477370360308 490s N(N-1)(N-2) = 720 490s Triple trace of DMRG 3-RDM = 720 490s *********************************************************** 490s *** Timing information 2-RDM, 3-RDM, and Correlations *** 490s *********************************************************** 490s *** Elapsed wall time = 1.937728 seconds 490s *** |--> MPS gauge change = 0.003662 seconds 490s *** |--> Diagram calc = 0.56337 seconds 490s *** |--> Tensor update = 1.3665 seconds 490s *** |--> create = 0.138023 seconds 490s *** |--> destroy = 0.010122 seconds 490s *** |--> disk write = 0.043538 seconds 490s *** |--> disk read = 0.023911 seconds 490s *** |--> calc = 1.151706 seconds 490s *** Disk write bandwidth = 871.352977683467 MB/s 490s *** Disk read bandwidth = 1586.59052078051 MB/s 490s *********************************************************** 493s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 3.230147 seconds. 493s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 496s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 3.236349 seconds. 496s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 499s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 3.241563 seconds. 499s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 503s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 3.250178 seconds. 503s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 506s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 3.244406 seconds. 506s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 509s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 3.247022 seconds. 509s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 512s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 3.236627 seconds. 512s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 516s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 3.235965 seconds. 516s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 519s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 3.292216 seconds. 519s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 522s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 3.243714 seconds. 522s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 525s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 3.252603 seconds. 525s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 529s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 3.249681 seconds. 529s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 529s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 530s DMRG::solve_fock : Accuracy = 0 532s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 3.258075 seconds. 532s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 532s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 534s DMRG::solve_fock : Accuracy = 2.77555756156289e-16 535s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 3.276557 seconds. 535s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 535s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 537s DMRG::solve_fock : Accuracy = 0 538s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 3.26833 seconds. 538s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 539s DMRG::solve_fock : Accuracy = 7.21644966006352e-16 540s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 542s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 3.309146 seconds. 542s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 542s DMRG::solve_fock : Accuracy = 2.77555756156289e-16 544s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 545s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 3.266522 seconds. 545s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 545s DMRG::solve_fock : Accuracy = 3.10862446895044e-15 547s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 548s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 3.262668 seconds. 548s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 548s DMRG::solve_fock : Accuracy = 4.71844785465692e-16 550s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 552s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 3.271022 seconds. 552s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 552s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 553s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 555s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 3.326012 seconds. 555s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 555s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 557s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 558s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 3.38222 seconds. 558s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 558s DMRG::solve_fock : Accuracy = 9.43689570931383e-16 560s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 562s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 3.240164 seconds. 562s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 562s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 563s DMRG::solve_fock : Accuracy = 5.55111512312578e-17 565s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 3.256807 seconds. 565s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 565s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 567s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 568s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 3.227766 seconds. 568s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 568s Info on DMRG::operators rm call to system: 0 568s CASPT2 : Deviation from pseudocanonical = 3.11380840185366 568s No file /tmp/CheMPS2_eri_temp.h5 found. 568s CASPT2 : Deviation from pseudocanonical = 3.51345085283869e-15 568s CASPT2 : Old size V_SD space = 7826 569s CASPT2 : Wall time tensors = 0.249545 seconds 572s CASPT2 : New size V_SD space = 7766 572s CASPT2 : Wall time diag(ovlp) = 3.171901 seconds 572s CASPT2 : Solution algorithm = Davidson 572s CASPT2 : Minimum(diagonal) = 1.24525740084051 572s CASPT2 : Number of iterations = 13 572s CASPT2 : Residual norm = 3.55077030481171e-11 572s CASPT2 : Reference weight = 0.97137838602514 572s CASPT2 : Wall time solution = 0.10606 seconds 572s CASPT2 : E2 [DIAGONAL] = -0.116186995124217 572s CASPT2 : E2 [NON-VARIATIONAL] = -0.1169794841044 572s CASPT2 : E2 [VARIATIONAL] = -0.116979484104407 572s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992125 572s Info on system( rm CheMPS2_DIIS.h5 ) = 0 572s 572s autopkgtest [19:31:25]: test bintest: -----------------------] 573s autopkgtest [19:31:26]: test bintest: - - - - - - - - - - results - - - - - - - - - - 573s bintest PASS 573s autopkgtest [19:31:26]: @@@@@@@@@@@@@@@@@@@@ summary 573s libtest FAIL non-zero exit status 1 573s pytest PASS 573s bintest PASS