0s autopkgtest [19:19:46]: starting date and time: 2026-02-09 19:19:46+0000 0s autopkgtest [19:19:46]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [19:19:46]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.wtqh7kii/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-arm64 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@sto01-arm64-17.secgroup --name adt-resolute-arm64-chemps2-20260209-191946-juju-7f2275-prod-proposed-migration-environment-2-6c741e65-2797-4db4-b64e-2317aa33231c --image adt/ubuntu-resolute-arm64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-autopkgtest-workers-arm64 -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-arm64-chemps2-20260209-191946-juju-7f2275-prod-proposed-migration-environment-2-6c741e65-2797-4db4-b64e-2317aa33231c from image adt/ubuntu-resolute-arm64-server-20260209.img (UUID 793037ca-75af-461b-82de-f8081300b2e3)... 71s autopkgtest [19:20:57]: testbed dpkg architecture: arm64 71s autopkgtest [19:20:57]: testbed apt version: 3.1.15 72s autopkgtest [19:20:58]: @@@@@@@@@@@@@@@@@@@@ test bed setup 72s autopkgtest [19:20:58]: testbed release detected to be: None 73s autopkgtest [19:20:59]: updating testbed package index (apt update) 73s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [124 kB] 73s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 73s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 73s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 73s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [177 kB] 73s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [29.4 kB] 73s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [1764 B] 73s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [1655 kB] 74s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 Packages [249 kB] 74s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 c-n-f Metadata [6028 B] 74s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/restricted arm64 Packages [7724 B] 74s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/restricted arm64 c-n-f Metadata [304 B] 74s Get:13 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 Packages [1590 kB] 74s Get:14 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 c-n-f Metadata [31.9 kB] 74s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse arm64 Packages [21.7 kB] 74s Get:16 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse arm64 c-n-f Metadata [688 B] 76s Fetched 3895 kB in 1s (3281 kB/s) 76s Reading package lists... 77s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 77s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 77s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 77s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 78s Reading package lists... 78s Reading package lists... 78s Building dependency tree... 78s Reading state information... 79s Calculating upgrade... 79s The following packages will be upgraded: 79s cryptsetup-bin dracut-install iproute2 iptables libcryptsetup12 libip4tc2 79s libip6tc2 libxtables12 wget 79s 9 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 79s Need to get 2534 kB of archives. 79s After this operation, 18.4 kB of additional disk space will be used. 79s Get:1 http://ftpmaster.internal/ubuntu resolute/main arm64 iptables arm64 1.8.11-2ubuntu3 [386 kB] 79s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 libip4tc2 arm64 1.8.11-2ubuntu3 [24.3 kB] 79s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 libip6tc2 arm64 1.8.11-2ubuntu3 [24.7 kB] 79s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 libxtables12 arm64 1.8.11-2ubuntu3 [36.7 kB] 79s Get:5 http://ftpmaster.internal/ubuntu resolute/main arm64 iproute2 arm64 6.18.0-1ubuntu1 [1171 kB] 80s Get:6 http://ftpmaster.internal/ubuntu resolute/main arm64 libcryptsetup12 arm64 2:2.8.0-1ubuntu3 [274 kB] 80s Get:7 http://ftpmaster.internal/ubuntu resolute/main arm64 wget arm64 1.25.0-2ubuntu4 [344 kB] 80s Get:8 http://ftpmaster.internal/ubuntu resolute/main arm64 cryptsetup-bin arm64 2:2.8.0-1ubuntu3 [227 kB] 80s Get:9 http://ftpmaster.internal/ubuntu resolute/main arm64 dracut-install arm64 109-11ubuntu1 [45.3 kB] 80s dpkg-preconfigure: unable to re-open stdin: No such file or directory 80s Fetched 2534 kB in 1s (3880 kB/s) 80s (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 ... 136597 files and directories currently installed.) 80s Preparing to unpack .../0-iptables_1.8.11-2ubuntu3_arm64.deb ... 80s Unpacking iptables (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 80s Preparing to unpack .../1-libip4tc2_1.8.11-2ubuntu3_arm64.deb ... 80s Unpacking libip4tc2:arm64 (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 80s Preparing to unpack .../2-libip6tc2_1.8.11-2ubuntu3_arm64.deb ... 80s Unpacking libip6tc2:arm64 (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 81s Preparing to unpack .../3-libxtables12_1.8.11-2ubuntu3_arm64.deb ... 81s Unpacking libxtables12:arm64 (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 81s Preparing to unpack .../4-iproute2_6.18.0-1ubuntu1_arm64.deb ... 81s Unpacking iproute2 (6.18.0-1ubuntu1) over (6.16.0-1ubuntu3) ... 81s Preparing to unpack .../5-libcryptsetup12_2%3a2.8.0-1ubuntu3_arm64.deb ... 81s Unpacking libcryptsetup12:arm64 (2:2.8.0-1ubuntu3) over (2:2.8.0-1ubuntu2) ... 81s Preparing to unpack .../6-wget_1.25.0-2ubuntu4_arm64.deb ... 81s Unpacking wget (1.25.0-2ubuntu4) over (1.25.0-2ubuntu3) ... 81s Preparing to unpack .../7-cryptsetup-bin_2%3a2.8.0-1ubuntu3_arm64.deb ... 81s Unpacking cryptsetup-bin (2:2.8.0-1ubuntu3) over (2:2.8.0-1ubuntu2) ... 81s Preparing to unpack .../8-dracut-install_109-11ubuntu1_arm64.deb ... 81s Unpacking dracut-install (109-11ubuntu1) over (109-9ubuntu1) ... 81s Setting up libip4tc2:arm64 (1.8.11-2ubuntu3) ... 81s Setting up wget (1.25.0-2ubuntu4) ... 81s Setting up libip6tc2:arm64 (1.8.11-2ubuntu3) ... 81s Setting up libxtables12:arm64 (1.8.11-2ubuntu3) ... 81s Setting up dracut-install (109-11ubuntu1) ... 81s Setting up libcryptsetup12:arm64 (2:2.8.0-1ubuntu3) ... 81s Setting up cryptsetup-bin (2:2.8.0-1ubuntu3) ... 81s Setting up iptables (1.8.11-2ubuntu3) ... 81s Setting up iproute2 (6.18.0-1ubuntu1) ... 82s Processing triggers for man-db (2.13.1-1build1) ... 83s Processing triggers for install-info (7.2-5) ... 83s Processing triggers for libc-bin (2.42-2ubuntu4) ... 83s autopkgtest [19:21:09]: upgrading testbed (apt dist-upgrade and autopurge) 83s Reading package lists... 83s Building dependency tree... 83s Reading state information... 84s Calculating upgrade... 84s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 84s Reading package lists... 84s Building dependency tree... 84s Reading state information... 84s Solving dependencies... 85s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 88s autopkgtest [19:21:14]: testbed running kernel: Linux 6.19.0-3-generic #3-Ubuntu SMP PREEMPT_DYNAMIC Fri Jan 23 19:46:27 UTC 2026 88s autopkgtest [19:21:14]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 92s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (dsc) [2244 B] 92s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (tar) [1250 kB] 92s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (diff) [15.8 kB] 92s gpgv: Signature made Fri Nov 14 17:32:49 2025 UTC 92s gpgv: using RSA key D54C3BFAFFB042DE382DA5D741CE7F0B9F1B8B32 92s gpgv: Can't check signature: No public key 92s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-5.dsc: no acceptable signature found 92s autopkgtest [19:21:18]: testing package chemps2 version 1.8.12-5 92s autopkgtest [19:21:18]: build not needed 93s autopkgtest [19:21:19]: test libtest: preparing testbed 93s Reading package lists... 93s Building dependency tree... 93s Reading state information... 94s Solving dependencies... 94s The following NEW packages will be installed: 94s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-aarch64-linux-gnu 94s cpp-aarch64-linux-gnu g++ g++-15 g++-15-aarch64-linux-gnu 94s g++-aarch64-linux-gnu gcc gcc-15 gcc-15-aarch64-linux-gnu 94s gcc-aarch64-linux-gnu hdf5-helpers krb5-multidev libaec-dev libaec0 libasan8 94s libblas3 libbrotli-dev libc-dev-bin libc6-dev libcc1-0 libchemps2-3t64 94s libchemps2-dev libcrypt-dev libcurl4-openssl-dev libevent-2.1-7t64 94s libgcc-15-dev libgfortran5 libgmp-dev libgmpxx4ldbl libgnutls-dane0t64 94s libgnutls-openssl27t64 libgnutls28-dev libgomp1 libgssrpc4t64 libhdf5-310 94s libhdf5-cpp-310 libhdf5-dev libhdf5-fortran-310 libhdf5-hl-310 94s libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 libhwasan0 libidn2-dev libisl23 94s libitm1 libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev 94s libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev 94s liblapack3 libldap-dev liblsan0 libmpc3 libnghttp2-dev libp11-kit-dev 94s libpkgconf3 libpsl-dev librhash1 librtmp-dev libssh2-1-dev libssl-dev 94s libstdc++-15-dev libsz2 libtasn1-6-dev libtsan2 libubsan1 libunbound8 94s libzstd-dev linux-libc-dev nettle-dev pkgconf pkgconf-bin python3-all 94s python3-chemps2 python3-numpy python3-numpy-dev python3.14 94s python3.14-minimal rpcsvc-proto zlib1g-dev 94s 0 upgraded, 92 newly installed, 0 to remove and 0 not upgraded. 94s Need to get 112 MB of archives. 94s After this operation, 416 MB of additional disk space will be used. 94s Get:1 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-numpy-dev arm64 1:2.3.5+ds-3 [366 kB] 94s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 libblas3 arm64 3.12.1-7ubuntu1 [181 kB] 94s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 libgfortran5 arm64 15.2.0-12ubuntu1 [451 kB] 94s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 liblapack3 arm64 3.12.1-7ubuntu1 [2299 kB] 98s Get:5 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-numpy arm64 1:2.3.5+ds-3 [4569 kB] 104s Get:6 http://ftpmaster.internal/ubuntu resolute/main arm64 python3.14-minimal arm64 3.14.2-1 [2548 kB] 108s Get:7 http://ftpmaster.internal/ubuntu resolute/main arm64 libgomp1 arm64 15.2.0-12ubuntu1 [147 kB] 108s Get:8 http://ftpmaster.internal/ubuntu resolute/universe arm64 libsz2 arm64 1.1.5-1 [17.0 kB] 108s Get:9 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-310 arm64 1.14.6+repack-2 [1287 kB] 110s Get:10 http://ftpmaster.internal/ubuntu resolute/universe arm64 libchemps2-3t64 arm64 1.8.12-5 [519 kB] 111s Get:11 http://ftpmaster.internal/ubuntu resolute/universe arm64 chemps2 arm64 1.8.12-5 [25.4 kB] 111s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 cmake-data all 4.2.3-1ubuntu1 [2584 kB] 114s Get:13 http://ftpmaster.internal/ubuntu resolute/main arm64 libjsoncpp26 arm64 1.9.6-5 [77.7 kB] 114s Get:14 http://ftpmaster.internal/ubuntu resolute/main arm64 librhash1 arm64 1.4.6-1.1 [127 kB] 114s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 cmake arm64 4.2.3-1ubuntu1 [12.4 MB] 133s Get:16 http://ftpmaster.internal/ubuntu resolute/main arm64 libisl23 arm64 0.27-1build1 [676 kB] 134s Get:17 http://ftpmaster.internal/ubuntu resolute/main arm64 libmpc3 arm64 1.3.1-2 [55.6 kB] 134s Get:18 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-15-aarch64-linux-gnu arm64 15.2.0-12ubuntu1 [11.7 MB] 151s Get:19 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-15 arm64 15.2.0-12ubuntu1 [1030 B] 151s Get:20 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [5736 B] 151s Get:21 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp arm64 4:15.2.0-4ubuntu1 [22.4 kB] 151s Get:22 http://ftpmaster.internal/ubuntu resolute/main arm64 libcc1-0 arm64 15.2.0-12ubuntu1 [49.0 kB] 151s Get:23 http://ftpmaster.internal/ubuntu resolute/main arm64 libitm1 arm64 15.2.0-12ubuntu1 [27.8 kB] 151s Get:24 http://ftpmaster.internal/ubuntu resolute/main arm64 libasan8 arm64 15.2.0-12ubuntu1 [2920 kB] 154s Get:25 http://ftpmaster.internal/ubuntu resolute/main arm64 liblsan0 arm64 15.2.0-12ubuntu1 [1316 kB] 156s Get:26 http://ftpmaster.internal/ubuntu resolute/main arm64 libtsan2 arm64 15.2.0-12ubuntu1 [2688 kB] 158s Get:27 http://ftpmaster.internal/ubuntu resolute/main arm64 libubsan1 arm64 15.2.0-12ubuntu1 [1175 kB] 160s Get:28 http://ftpmaster.internal/ubuntu resolute/main arm64 libhwasan0 arm64 15.2.0-12ubuntu1 [1638 kB] 161s Get:29 http://ftpmaster.internal/ubuntu resolute/main arm64 libgcc-15-dev arm64 15.2.0-12ubuntu1 [2600 kB] 163s Get:30 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-15-aarch64-linux-gnu arm64 15.2.0-12ubuntu1 [23.1 MB] 186s Get:31 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-15 arm64 15.2.0-12ubuntu1 [519 kB] 186s Get:32 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [1206 B] 186s Get:33 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc arm64 4:15.2.0-4ubuntu1 [5016 B] 186s Get:34 http://ftpmaster.internal/ubuntu resolute/main arm64 libc-dev-bin arm64 2.42-2ubuntu4 [22.5 kB] 186s Get:35 http://ftpmaster.internal/ubuntu resolute/main arm64 linux-libc-dev arm64 6.19.0-3.3 [1819 kB] 188s Get:36 http://ftpmaster.internal/ubuntu resolute/main arm64 libcrypt-dev arm64 1:4.5.1-1 [123 kB] 188s Get:37 http://ftpmaster.internal/ubuntu resolute/main arm64 rpcsvc-proto arm64 1.4.3-1build1 [65.6 kB] 188s Get:38 http://ftpmaster.internal/ubuntu resolute/main arm64 libc6-dev arm64 2.42-2ubuntu4 [1765 kB] 190s Get:39 http://ftpmaster.internal/ubuntu resolute/main arm64 libstdc++-15-dev arm64 15.2.0-12ubuntu1 [2549 kB] 193s Get:40 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-15-aarch64-linux-gnu arm64 15.2.0-12ubuntu1 [13.2 MB] 211s Get:41 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-15 arm64 15.2.0-12ubuntu1 [25.3 kB] 211s Get:42 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [956 B] 211s Get:43 http://ftpmaster.internal/ubuntu resolute/main arm64 g++ arm64 4:15.2.0-4ubuntu1 [1080 B] 211s Get:44 http://ftpmaster.internal/ubuntu resolute/universe arm64 hdf5-helpers arm64 1.14.6+repack-2 [17.3 kB] 211s Get:45 http://ftpmaster.internal/ubuntu resolute/main arm64 comerr-dev arm64 2.1-1.47.2-3ubuntu2 [45.6 kB] 211s Get:46 http://ftpmaster.internal/ubuntu resolute/main arm64 libgssrpc4t64 arm64 1.22.1-2 [57.9 kB] 211s Get:47 http://ftpmaster.internal/ubuntu resolute/main arm64 libkadm5clnt-mit12 arm64 1.22.1-2 [39.9 kB] 211s Get:48 http://ftpmaster.internal/ubuntu resolute/main arm64 libkdb5-10t64 arm64 1.22.1-2 [41.4 kB] 211s Get:49 http://ftpmaster.internal/ubuntu resolute/main arm64 libkadm5srv-mit12 arm64 1.22.1-2 [54.8 kB] 211s Get:50 http://ftpmaster.internal/ubuntu resolute/main arm64 krb5-multidev arm64 1.22.1-2 [126 kB] 211s Get:51 http://ftpmaster.internal/ubuntu resolute/universe arm64 libaec0 arm64 1.1.5-1 [21.8 kB] 211s Get:52 http://ftpmaster.internal/ubuntu resolute/main arm64 libbrotli-dev arm64 1.1.0-2build6 [355 kB] 211s Get:53 http://ftpmaster.internal/ubuntu resolute/universe arm64 libchemps2-dev arm64 1.8.12-5 [595 kB] 212s Get:54 http://ftpmaster.internal/ubuntu resolute/main arm64 libidn2-dev arm64 2.3.8-4build1 [121 kB] 212s Get:55 http://ftpmaster.internal/ubuntu resolute/main arm64 libkrb5-dev arm64 1.22.1-2 [11.9 kB] 212s Get:56 http://ftpmaster.internal/ubuntu resolute/main arm64 libldap-dev arm64 2.6.10+dfsg-1ubuntu5 [317 kB] 212s Get:57 http://ftpmaster.internal/ubuntu resolute/main arm64 libpkgconf3 arm64 1.8.1-4build1 [33.7 kB] 212s Get:58 http://ftpmaster.internal/ubuntu resolute/main arm64 pkgconf-bin arm64 1.8.1-4build1 [21.7 kB] 212s Get:59 http://ftpmaster.internal/ubuntu resolute/main arm64 pkgconf arm64 1.8.1-4build1 [16.8 kB] 212s Get:60 http://ftpmaster.internal/ubuntu resolute/main arm64 libnghttp2-dev arm64 1.64.0-1.1ubuntu1 [119 kB] 212s Get:61 http://ftpmaster.internal/ubuntu resolute/main arm64 libpsl-dev arm64 0.21.2-1.1build2 [79.1 kB] 212s Get:62 http://ftpmaster.internal/ubuntu resolute/main arm64 libgmpxx4ldbl arm64 2:6.3.0+dfsg-5ubuntu1 [9944 B] 212s Get:63 http://ftpmaster.internal/ubuntu resolute/main arm64 libgmp-dev arm64 2:6.3.0+dfsg-5ubuntu1 [348 kB] 212s Get:64 http://ftpmaster.internal/ubuntu resolute/main arm64 libevent-2.1-7t64 arm64 2.1.12-stable-10build2 [140 kB] 212s Get:65 http://ftpmaster.internal/ubuntu resolute/main arm64 libunbound8 arm64 1.24.2-1ubuntu1 [436 kB] 212s Get:66 http://ftpmaster.internal/ubuntu resolute/main arm64 libgnutls-dane0t64 arm64 3.8.10-3ubuntu1 [24.5 kB] 212s Get:67 http://ftpmaster.internal/ubuntu resolute/main arm64 libgnutls-openssl27t64 arm64 3.8.10-3ubuntu1 [24.4 kB] 212s Get:68 http://ftpmaster.internal/ubuntu resolute/main arm64 libp11-kit-dev arm64 0.25.10-1 [29.3 kB] 212s Get:69 http://ftpmaster.internal/ubuntu resolute/main arm64 libtasn1-6-dev arm64 4.21.0-2 [91.3 kB] 212s Get:70 http://ftpmaster.internal/ubuntu resolute/main arm64 nettle-dev arm64 3.10.2-1 [1183 kB] 213s Get:71 http://ftpmaster.internal/ubuntu resolute/main arm64 libgnutls28-dev arm64 3.8.10-3ubuntu1 [1126 kB] 214s Get:72 http://ftpmaster.internal/ubuntu resolute/main arm64 zlib1g-dev arm64 1:1.3.dfsg+really1.3.1-1ubuntu2 [899 kB] 215s Get:73 http://ftpmaster.internal/ubuntu resolute/main arm64 librtmp-dev arm64 2.4+20151223.gitfa8646d.1-3 [70.6 kB] 215s Get:74 http://ftpmaster.internal/ubuntu resolute/main arm64 libssl-dev arm64 3.5.3-1ubuntu2 [3448 kB] 220s Get:75 http://ftpmaster.internal/ubuntu resolute/main arm64 libssh2-1-dev arm64 1.11.1-1build1 [292 kB] 220s Get:76 http://ftpmaster.internal/ubuntu resolute/main arm64 libzstd-dev arm64 1.5.7+dfsg-3 [349 kB] 220s Get:77 http://ftpmaster.internal/ubuntu resolute/main arm64 libcurl4-openssl-dev arm64 8.18.0-1ubuntu1 [548 kB] 221s Get:78 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-cpp-310 arm64 1.14.6+repack-2 [117 kB] 221s Get:79 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-fortran-310 arm64 1.14.6+repack-2 [104 kB] 221s Get:80 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-hl-310 arm64 1.14.6+repack-2 [59.1 kB] 221s Get:81 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-hl-fortran-310 arm64 1.14.6+repack-2 [31.1 kB] 221s Get:82 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-hl-cpp-310 arm64 1.14.6+repack-2 [11.7 kB] 221s Get:83 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg-turbo8 arm64 2.1.5-4ubuntu3 [161 kB] 221s Get:84 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg-turbo8-dev arm64 2.1.5-4ubuntu3 [301 kB] 221s Get:85 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg8 arm64 8c-2ubuntu11 [2148 B] 221s Get:86 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg8-dev arm64 8c-2ubuntu11 [1484 B] 221s Get:87 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg-dev arm64 8c-2ubuntu11 [1482 B] 221s Get:88 http://ftpmaster.internal/ubuntu resolute/universe arm64 libaec-dev arm64 1.1.5-1 [22.7 kB] 221s Get:89 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-dev arm64 1.14.6+repack-2 [3483 kB] 226s Get:90 http://ftpmaster.internal/ubuntu resolute/main arm64 python3.14 arm64 3.14.2-1 [816 kB] 227s Get:91 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-all arm64 3.13.9-3 [890 B] 227s Get:92 http://ftpmaster.internal/ubuntu resolute/universe arm64 python3-chemps2 arm64 1.8.12-5 [95.6 kB] 228s Fetched 112 MB in 2min 14s (838 kB/s) 228s Selecting previously unselected package python3-numpy-dev:arm64. 228s (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 ... 136600 files and directories currently installed.) 228s Preparing to unpack .../00-python3-numpy-dev_1%3a2.3.5+ds-3_arm64.deb ... 228s Unpacking python3-numpy-dev:arm64 (1:2.3.5+ds-3) ... 228s Selecting previously unselected package libblas3:arm64. 228s Preparing to unpack .../01-libblas3_3.12.1-7ubuntu1_arm64.deb ... 228s Unpacking libblas3:arm64 (3.12.1-7ubuntu1) ... 228s Selecting previously unselected package libgfortran5:arm64. 228s Preparing to unpack .../02-libgfortran5_15.2.0-12ubuntu1_arm64.deb ... 228s Unpacking libgfortran5:arm64 (15.2.0-12ubuntu1) ... 228s Selecting previously unselected package liblapack3:arm64. 228s Preparing to unpack .../03-liblapack3_3.12.1-7ubuntu1_arm64.deb ... 228s Unpacking liblapack3:arm64 (3.12.1-7ubuntu1) ... 228s Selecting previously unselected package python3-numpy. 228s Preparing to unpack .../04-python3-numpy_1%3a2.3.5+ds-3_arm64.deb ... 228s Unpacking python3-numpy (1:2.3.5+ds-3) ... 229s Selecting previously unselected package python3.14-minimal. 229s Preparing to unpack .../05-python3.14-minimal_3.14.2-1_arm64.deb ... 229s Unpacking python3.14-minimal (3.14.2-1) ... 229s Selecting previously unselected package libgomp1:arm64. 229s Preparing to unpack .../06-libgomp1_15.2.0-12ubuntu1_arm64.deb ... 229s Unpacking libgomp1:arm64 (15.2.0-12ubuntu1) ... 229s Selecting previously unselected package libsz2:arm64. 229s Preparing to unpack .../07-libsz2_1.1.5-1_arm64.deb ... 229s Unpacking libsz2:arm64 (1.1.5-1) ... 229s Selecting previously unselected package libhdf5-310:arm64. 229s Preparing to unpack .../08-libhdf5-310_1.14.6+repack-2_arm64.deb ... 229s Unpacking libhdf5-310:arm64 (1.14.6+repack-2) ... 229s Selecting previously unselected package libchemps2-3t64:arm64. 229s Preparing to unpack .../09-libchemps2-3t64_1.8.12-5_arm64.deb ... 229s Unpacking libchemps2-3t64:arm64 (1.8.12-5) ... 229s Selecting previously unselected package chemps2. 229s Preparing to unpack .../10-chemps2_1.8.12-5_arm64.deb ... 229s Unpacking chemps2 (1.8.12-5) ... 229s Selecting previously unselected package cmake-data. 229s Preparing to unpack .../11-cmake-data_4.2.3-1ubuntu1_all.deb ... 229s Unpacking cmake-data (4.2.3-1ubuntu1) ... 229s Selecting previously unselected package libjsoncpp26:arm64. 229s Preparing to unpack .../12-libjsoncpp26_1.9.6-5_arm64.deb ... 229s Unpacking libjsoncpp26:arm64 (1.9.6-5) ... 229s Selecting previously unselected package librhash1:arm64. 229s Preparing to unpack .../13-librhash1_1.4.6-1.1_arm64.deb ... 229s Unpacking librhash1:arm64 (1.4.6-1.1) ... 229s Selecting previously unselected package cmake. 229s Preparing to unpack .../14-cmake_4.2.3-1ubuntu1_arm64.deb ... 229s Unpacking cmake (4.2.3-1ubuntu1) ... 229s Selecting previously unselected package libisl23:arm64. 229s Preparing to unpack .../15-libisl23_0.27-1build1_arm64.deb ... 229s Unpacking libisl23:arm64 (0.27-1build1) ... 230s Selecting previously unselected package libmpc3:arm64. 230s Preparing to unpack .../16-libmpc3_1.3.1-2_arm64.deb ... 230s Unpacking libmpc3:arm64 (1.3.1-2) ... 230s Selecting previously unselected package cpp-15-aarch64-linux-gnu. 230s Preparing to unpack .../17-cpp-15-aarch64-linux-gnu_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking cpp-15-aarch64-linux-gnu (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package cpp-15. 230s Preparing to unpack .../18-cpp-15_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking cpp-15 (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package cpp-aarch64-linux-gnu. 230s Preparing to unpack .../19-cpp-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 230s Unpacking cpp-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 230s Selecting previously unselected package cpp. 230s Preparing to unpack .../20-cpp_4%3a15.2.0-4ubuntu1_arm64.deb ... 230s Unpacking cpp (4:15.2.0-4ubuntu1) ... 230s Selecting previously unselected package libcc1-0:arm64. 230s Preparing to unpack .../21-libcc1-0_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking libcc1-0:arm64 (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package libitm1:arm64. 230s Preparing to unpack .../22-libitm1_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking libitm1:arm64 (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package libasan8:arm64. 230s Preparing to unpack .../23-libasan8_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking libasan8:arm64 (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package liblsan0:arm64. 230s Preparing to unpack .../24-liblsan0_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking liblsan0:arm64 (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package libtsan2:arm64. 230s Preparing to unpack .../25-libtsan2_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking libtsan2:arm64 (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package libubsan1:arm64. 230s Preparing to unpack .../26-libubsan1_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking libubsan1:arm64 (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package libhwasan0:arm64. 230s Preparing to unpack .../27-libhwasan0_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking libhwasan0:arm64 (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package libgcc-15-dev:arm64. 230s Preparing to unpack .../28-libgcc-15-dev_15.2.0-12ubuntu1_arm64.deb ... 230s Unpacking libgcc-15-dev:arm64 (15.2.0-12ubuntu1) ... 230s Selecting previously unselected package gcc-15-aarch64-linux-gnu. 231s Preparing to unpack .../29-gcc-15-aarch64-linux-gnu_15.2.0-12ubuntu1_arm64.deb ... 231s Unpacking gcc-15-aarch64-linux-gnu (15.2.0-12ubuntu1) ... 231s Selecting previously unselected package gcc-15. 231s Preparing to unpack .../30-gcc-15_15.2.0-12ubuntu1_arm64.deb ... 231s Unpacking gcc-15 (15.2.0-12ubuntu1) ... 231s Selecting previously unselected package gcc-aarch64-linux-gnu. 231s Preparing to unpack .../31-gcc-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 231s Unpacking gcc-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 231s Selecting previously unselected package gcc. 231s Preparing to unpack .../32-gcc_4%3a15.2.0-4ubuntu1_arm64.deb ... 231s Unpacking gcc (4:15.2.0-4ubuntu1) ... 231s Selecting previously unselected package libc-dev-bin. 231s Preparing to unpack .../33-libc-dev-bin_2.42-2ubuntu4_arm64.deb ... 231s Unpacking libc-dev-bin (2.42-2ubuntu4) ... 231s Selecting previously unselected package linux-libc-dev:arm64. 231s Preparing to unpack .../34-linux-libc-dev_6.19.0-3.3_arm64.deb ... 231s Unpacking linux-libc-dev:arm64 (6.19.0-3.3) ... 231s Selecting previously unselected package libcrypt-dev:arm64. 231s Preparing to unpack .../35-libcrypt-dev_1%3a4.5.1-1_arm64.deb ... 231s Unpacking libcrypt-dev:arm64 (1:4.5.1-1) ... 231s Selecting previously unselected package rpcsvc-proto. 231s Preparing to unpack .../36-rpcsvc-proto_1.4.3-1build1_arm64.deb ... 231s Unpacking rpcsvc-proto (1.4.3-1build1) ... 231s Selecting previously unselected package libc6-dev:arm64. 231s Preparing to unpack .../37-libc6-dev_2.42-2ubuntu4_arm64.deb ... 231s Unpacking libc6-dev:arm64 (2.42-2ubuntu4) ... 231s Selecting previously unselected package libstdc++-15-dev:arm64. 231s Preparing to unpack .../38-libstdc++-15-dev_15.2.0-12ubuntu1_arm64.deb ... 231s Unpacking libstdc++-15-dev:arm64 (15.2.0-12ubuntu1) ... 232s Selecting previously unselected package g++-15-aarch64-linux-gnu. 232s Preparing to unpack .../39-g++-15-aarch64-linux-gnu_15.2.0-12ubuntu1_arm64.deb ... 232s Unpacking g++-15-aarch64-linux-gnu (15.2.0-12ubuntu1) ... 232s Selecting previously unselected package g++-15. 232s Preparing to unpack .../40-g++-15_15.2.0-12ubuntu1_arm64.deb ... 232s Unpacking g++-15 (15.2.0-12ubuntu1) ... 232s Selecting previously unselected package g++-aarch64-linux-gnu. 232s Preparing to unpack .../41-g++-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 232s Unpacking g++-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 232s Selecting previously unselected package g++. 232s Preparing to unpack .../42-g++_4%3a15.2.0-4ubuntu1_arm64.deb ... 232s Unpacking g++ (4:15.2.0-4ubuntu1) ... 232s Selecting previously unselected package hdf5-helpers. 232s Preparing to unpack .../43-hdf5-helpers_1.14.6+repack-2_arm64.deb ... 232s Unpacking hdf5-helpers (1.14.6+repack-2) ... 232s Selecting previously unselected package comerr-dev:arm64. 232s Preparing to unpack .../44-comerr-dev_2.1-1.47.2-3ubuntu2_arm64.deb ... 232s Unpacking comerr-dev:arm64 (2.1-1.47.2-3ubuntu2) ... 232s Selecting previously unselected package libgssrpc4t64:arm64. 232s Preparing to unpack .../45-libgssrpc4t64_1.22.1-2_arm64.deb ... 232s Unpacking libgssrpc4t64:arm64 (1.22.1-2) ... 232s Selecting previously unselected package libkadm5clnt-mit12:arm64. 232s Preparing to unpack .../46-libkadm5clnt-mit12_1.22.1-2_arm64.deb ... 232s Unpacking libkadm5clnt-mit12:arm64 (1.22.1-2) ... 232s Selecting previously unselected package libkdb5-10t64:arm64. 232s Preparing to unpack .../47-libkdb5-10t64_1.22.1-2_arm64.deb ... 232s Unpacking libkdb5-10t64:arm64 (1.22.1-2) ... 232s Selecting previously unselected package libkadm5srv-mit12:arm64. 232s Preparing to unpack .../48-libkadm5srv-mit12_1.22.1-2_arm64.deb ... 232s Unpacking libkadm5srv-mit12:arm64 (1.22.1-2) ... 232s Selecting previously unselected package krb5-multidev:arm64. 232s Preparing to unpack .../49-krb5-multidev_1.22.1-2_arm64.deb ... 232s Unpacking krb5-multidev:arm64 (1.22.1-2) ... 232s Selecting previously unselected package libaec0:arm64. 232s Preparing to unpack .../50-libaec0_1.1.5-1_arm64.deb ... 232s Unpacking libaec0:arm64 (1.1.5-1) ... 232s Selecting previously unselected package libbrotli-dev:arm64. 232s Preparing to unpack .../51-libbrotli-dev_1.1.0-2build6_arm64.deb ... 232s Unpacking libbrotli-dev:arm64 (1.1.0-2build6) ... 232s Selecting previously unselected package libchemps2-dev. 232s Preparing to unpack .../52-libchemps2-dev_1.8.12-5_arm64.deb ... 232s Unpacking libchemps2-dev (1.8.12-5) ... 232s Selecting previously unselected package libidn2-dev:arm64. 232s Preparing to unpack .../53-libidn2-dev_2.3.8-4build1_arm64.deb ... 232s Unpacking libidn2-dev:arm64 (2.3.8-4build1) ... 232s Selecting previously unselected package libkrb5-dev:arm64. 233s Preparing to unpack .../54-libkrb5-dev_1.22.1-2_arm64.deb ... 233s Unpacking libkrb5-dev:arm64 (1.22.1-2) ... 233s Selecting previously unselected package libldap-dev:arm64. 233s Preparing to unpack .../55-libldap-dev_2.6.10+dfsg-1ubuntu5_arm64.deb ... 233s Unpacking libldap-dev:arm64 (2.6.10+dfsg-1ubuntu5) ... 233s Selecting previously unselected package libpkgconf3:arm64. 233s Preparing to unpack .../56-libpkgconf3_1.8.1-4build1_arm64.deb ... 233s Unpacking libpkgconf3:arm64 (1.8.1-4build1) ... 233s Selecting previously unselected package pkgconf-bin. 233s Preparing to unpack .../57-pkgconf-bin_1.8.1-4build1_arm64.deb ... 233s Unpacking pkgconf-bin (1.8.1-4build1) ... 233s Selecting previously unselected package pkgconf:arm64. 233s Preparing to unpack .../58-pkgconf_1.8.1-4build1_arm64.deb ... 233s Unpacking pkgconf:arm64 (1.8.1-4build1) ... 233s Selecting previously unselected package libnghttp2-dev:arm64. 233s Preparing to unpack .../59-libnghttp2-dev_1.64.0-1.1ubuntu1_arm64.deb ... 233s Unpacking libnghttp2-dev:arm64 (1.64.0-1.1ubuntu1) ... 233s Selecting previously unselected package libpsl-dev:arm64. 233s Preparing to unpack .../60-libpsl-dev_0.21.2-1.1build2_arm64.deb ... 233s Unpacking libpsl-dev:arm64 (0.21.2-1.1build2) ... 233s Selecting previously unselected package libgmpxx4ldbl:arm64. 233s Preparing to unpack .../61-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_arm64.deb ... 233s Unpacking libgmpxx4ldbl:arm64 (2:6.3.0+dfsg-5ubuntu1) ... 233s Selecting previously unselected package libgmp-dev:arm64. 233s Preparing to unpack .../62-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_arm64.deb ... 233s Unpacking libgmp-dev:arm64 (2:6.3.0+dfsg-5ubuntu1) ... 233s Selecting previously unselected package libevent-2.1-7t64:arm64. 233s Preparing to unpack .../63-libevent-2.1-7t64_2.1.12-stable-10build2_arm64.deb ... 233s Unpacking libevent-2.1-7t64:arm64 (2.1.12-stable-10build2) ... 233s Selecting previously unselected package libunbound8:arm64. 233s Preparing to unpack .../64-libunbound8_1.24.2-1ubuntu1_arm64.deb ... 233s Unpacking libunbound8:arm64 (1.24.2-1ubuntu1) ... 233s Selecting previously unselected package libgnutls-dane0t64:arm64. 233s Preparing to unpack .../65-libgnutls-dane0t64_3.8.10-3ubuntu1_arm64.deb ... 233s Unpacking libgnutls-dane0t64:arm64 (3.8.10-3ubuntu1) ... 233s Selecting previously unselected package libgnutls-openssl27t64:arm64. 233s Preparing to unpack .../66-libgnutls-openssl27t64_3.8.10-3ubuntu1_arm64.deb ... 233s Unpacking libgnutls-openssl27t64:arm64 (3.8.10-3ubuntu1) ... 233s Selecting previously unselected package libp11-kit-dev:arm64. 233s Preparing to unpack .../67-libp11-kit-dev_0.25.10-1_arm64.deb ... 233s Unpacking libp11-kit-dev:arm64 (0.25.10-1) ... 233s Selecting previously unselected package libtasn1-6-dev:arm64. 233s Preparing to unpack .../68-libtasn1-6-dev_4.21.0-2_arm64.deb ... 233s Unpacking libtasn1-6-dev:arm64 (4.21.0-2) ... 233s Selecting previously unselected package nettle-dev:arm64. 233s Preparing to unpack .../69-nettle-dev_3.10.2-1_arm64.deb ... 233s Unpacking nettle-dev:arm64 (3.10.2-1) ... 233s Selecting previously unselected package libgnutls28-dev:arm64. 233s Preparing to unpack .../70-libgnutls28-dev_3.8.10-3ubuntu1_arm64.deb ... 233s Unpacking libgnutls28-dev:arm64 (3.8.10-3ubuntu1) ... 233s Selecting previously unselected package zlib1g-dev:arm64. 233s Preparing to unpack .../71-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_arm64.deb ... 233s Unpacking zlib1g-dev:arm64 (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 233s Selecting previously unselected package librtmp-dev:arm64. 233s Preparing to unpack .../72-librtmp-dev_2.4+20151223.gitfa8646d.1-3_arm64.deb ... 233s Unpacking librtmp-dev:arm64 (2.4+20151223.gitfa8646d.1-3) ... 233s Selecting previously unselected package libssl-dev:arm64. 233s Preparing to unpack .../73-libssl-dev_3.5.3-1ubuntu2_arm64.deb ... 233s Unpacking libssl-dev:arm64 (3.5.3-1ubuntu2) ... 234s Selecting previously unselected package libssh2-1-dev:arm64. 234s Preparing to unpack .../74-libssh2-1-dev_1.11.1-1build1_arm64.deb ... 234s Unpacking libssh2-1-dev:arm64 (1.11.1-1build1) ... 234s Selecting previously unselected package libzstd-dev:arm64. 234s Preparing to unpack .../75-libzstd-dev_1.5.7+dfsg-3_arm64.deb ... 234s Unpacking libzstd-dev:arm64 (1.5.7+dfsg-3) ... 234s Selecting previously unselected package libcurl4-openssl-dev:arm64. 234s Preparing to unpack .../76-libcurl4-openssl-dev_8.18.0-1ubuntu1_arm64.deb ... 234s Unpacking libcurl4-openssl-dev:arm64 (8.18.0-1ubuntu1) ... 234s Selecting previously unselected package libhdf5-cpp-310:arm64. 234s Preparing to unpack .../77-libhdf5-cpp-310_1.14.6+repack-2_arm64.deb ... 234s Unpacking libhdf5-cpp-310:arm64 (1.14.6+repack-2) ... 234s Selecting previously unselected package libhdf5-fortran-310:arm64. 234s Preparing to unpack .../78-libhdf5-fortran-310_1.14.6+repack-2_arm64.deb ... 234s Unpacking libhdf5-fortran-310:arm64 (1.14.6+repack-2) ... 234s Selecting previously unselected package libhdf5-hl-310:arm64. 234s Preparing to unpack .../79-libhdf5-hl-310_1.14.6+repack-2_arm64.deb ... 234s Unpacking libhdf5-hl-310:arm64 (1.14.6+repack-2) ... 234s Selecting previously unselected package libhdf5-hl-fortran-310:arm64. 234s Preparing to unpack .../80-libhdf5-hl-fortran-310_1.14.6+repack-2_arm64.deb ... 234s Unpacking libhdf5-hl-fortran-310:arm64 (1.14.6+repack-2) ... 234s Selecting previously unselected package libhdf5-hl-cpp-310:arm64. 234s Preparing to unpack .../81-libhdf5-hl-cpp-310_1.14.6+repack-2_arm64.deb ... 234s Unpacking libhdf5-hl-cpp-310:arm64 (1.14.6+repack-2) ... 234s Selecting previously unselected package libjpeg-turbo8:arm64. 234s Preparing to unpack .../82-libjpeg-turbo8_2.1.5-4ubuntu3_arm64.deb ... 234s Unpacking libjpeg-turbo8:arm64 (2.1.5-4ubuntu3) ... 234s Selecting previously unselected package libjpeg-turbo8-dev:arm64. 234s Preparing to unpack .../83-libjpeg-turbo8-dev_2.1.5-4ubuntu3_arm64.deb ... 234s Unpacking libjpeg-turbo8-dev:arm64 (2.1.5-4ubuntu3) ... 234s Selecting previously unselected package libjpeg8:arm64. 234s Preparing to unpack .../84-libjpeg8_8c-2ubuntu11_arm64.deb ... 234s Unpacking libjpeg8:arm64 (8c-2ubuntu11) ... 234s Selecting previously unselected package libjpeg8-dev:arm64. 234s Preparing to unpack .../85-libjpeg8-dev_8c-2ubuntu11_arm64.deb ... 234s Unpacking libjpeg8-dev:arm64 (8c-2ubuntu11) ... 234s Selecting previously unselected package libjpeg-dev:arm64. 234s Preparing to unpack .../86-libjpeg-dev_8c-2ubuntu11_arm64.deb ... 234s Unpacking libjpeg-dev:arm64 (8c-2ubuntu11) ... 234s Selecting previously unselected package libaec-dev:arm64. 234s Preparing to unpack .../87-libaec-dev_1.1.5-1_arm64.deb ... 234s Unpacking libaec-dev:arm64 (1.1.5-1) ... 234s Selecting previously unselected package libhdf5-dev. 234s Preparing to unpack .../88-libhdf5-dev_1.14.6+repack-2_arm64.deb ... 234s Unpacking libhdf5-dev (1.14.6+repack-2) ... 234s Selecting previously unselected package python3.14. 234s Preparing to unpack .../89-python3.14_3.14.2-1_arm64.deb ... 234s Unpacking python3.14 (3.14.2-1) ... 234s Selecting previously unselected package python3-all. 234s Preparing to unpack .../90-python3-all_3.13.9-3_arm64.deb ... 234s Unpacking python3-all (3.13.9-3) ... 234s Selecting previously unselected package python3-chemps2:arm64. 234s Preparing to unpack .../91-python3-chemps2_1.8.12-5_arm64.deb ... 234s Unpacking python3-chemps2:arm64 (1.8.12-5) ... 235s Setting up libgnutls-openssl27t64:arm64 (3.8.10-3ubuntu1) ... 235s Setting up libzstd-dev:arm64 (1.5.7+dfsg-3) ... 235s Setting up hdf5-helpers (1.14.6+repack-2) ... 235s Setting up linux-libc-dev:arm64 (6.19.0-3.3) ... 235s Setting up libevent-2.1-7t64:arm64 (2.1.12-stable-10build2) ... 235s Setting up libgomp1:arm64 (15.2.0-12ubuntu1) ... 235s Setting up libaec0:arm64 (1.1.5-1) ... 235s Setting up libpsl-dev:arm64 (0.21.2-1.1build2) ... 235s Setting up libblas3:arm64 (3.12.1-7ubuntu1) ... 235s update-alternatives: using /usr/lib/aarch64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/aarch64-linux-gnu/libblas.so.3 (libblas.so.3-aarch64-linux-gnu) in auto mode 235s Setting up libunbound8:arm64 (1.24.2-1ubuntu1) ... 235s Setting up libpkgconf3:arm64 (1.8.1-4build1) ... 235s Setting up 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(1.14.6+repack-2) ... 240s Setting up libchemps2-dev (1.8.12-5) ... 240s Setting up libjpeg-dev:arm64 (8c-2ubuntu11) ... 240s Setting up gcc (4:15.2.0-4ubuntu1) ... 240s Setting up libkrb5-dev:arm64 (1.22.1-2) ... 240s Setting up librtmp-dev:arm64 (2.4+20151223.gitfa8646d.1-3) ... 240s Setting up libssh2-1-dev:arm64 (1.11.1-1build1) ... 240s Setting up g++-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 240s Setting up libcurl4-openssl-dev:arm64 (8.18.0-1ubuntu1) ... 240s Setting up libhdf5-dev (1.14.6+repack-2) ... 240s update-alternatives: using /usr/lib/aarch64-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/aarch64-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 240s Setting up g++ (4:15.2.0-4ubuntu1) ... 240s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 240s Processing triggers for libc-bin (2.42-2ubuntu4) ... 240s Processing triggers for systemd (259-1ubuntu3) ... 241s Processing triggers for man-db (2.13.1-1build1) ... 241s Processing triggers for install-info (7.2-5) ... 243s autopkgtest [19:23:49]: test libtest: [----------------------- 243s 243s SRCDIR="$(pwd)" 243s cd $AUTOPKGTEST_TMP 243s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 243s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 243s cp $SRCDIR/debian/tests/CMakeLists.txt . 243s 243s cmake . 243s CMake Error at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 243s Compatibility with CMake < 3.5 has been removed from CMake. 243s 243s Update the VERSION argument value. Or, use the ... syntax 243s to tell CMake that the project requires at least but has been updated 243s to work with policies introduced by or earlier. 243s 243s Or, add -DCMAKE_POLICY_VERSION_MINIMUM=3.5 to try configuring anyway. 243s 243s 243s -- Configuring incomplete, errors occurred! 243s autopkgtest [19:23:49]: test libtest: -----------------------] 244s autopkgtest [19:23:50]: test libtest: - - - - - - - - - - results - - - - - - - - - - 244s libtest FAIL non-zero exit status 1 244s autopkgtest [19:23:50]: test pytest: preparing testbed 244s Reading package lists... 244s Building dependency tree... 244s Reading state information... 245s Solving dependencies... 245s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 246s autopkgtest [19:23:52]: test pytest: [----------------------- 246s 246s SRCDIR="$(pwd)" 246s cd $AUTOPKGTEST_TMP 246s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 246s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 246s 246s python3 pytest.py 246s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 246s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 246s 246s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 246s Copyright (C) 2013-2021 Sebastian Wouters 246s 246s This program is free software; you can redistribute it and/or modify 246s it under the terms of the GNU General Public License as published by 246s the Free Software Foundation; either version 2 of the License, or 246s (at your option) any later version. 246s 246s This program is distributed in the hope that it will be useful, 246s but WITHOUT ANY WARRANTY; without even the implied warranty of 246s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 246s GNU General Public License for more details. 246s 246s You should have received a copy of the GNU General Public License along 246s with this program; if not, write to the Free Software Foundation, Inc., 246s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 246s 246s Stats: nIt(DAVIDSON) = 12 246s Energy at sites (7, 8) is -29.0034427317314 246s Stats: nIt(DAVIDSON) = 20 246s Energy at sites (6, 7) is -34.4604133433804 246s Stats: nIt(DAVIDSON) = 36 246s Energy at sites (5, 6) is -37.9271690852548 247s Stats: nIt(DAVIDSON) = 36 247s Energy at sites (4, 5) is -38.4190043851702 247s Stats: nIt(DAVIDSON) = 24 247s Energy at sites (3, 4) is -39.8067130010583 247s Stats: nIt(DAVIDSON) = 12 247s Energy at sites (2, 3) is -39.8067202436616 247s Stats: nIt(DAVIDSON) = 2 247s Energy at sites (1, 2) is -39.8067202399027 247s ****************************************************************** 247s *** Information on left sweep 0 of instruction 0: 247s *** Elapsed wall time = 0.225101 seconds 247s *** |--> S.join = 0.000373 seconds 247s *** |--> S.solve = 0.205486 seconds 247s *** |--> S.split = 0.00152 seconds 247s *** |--> Tensor update = 0.017487 seconds 247s *** |--> create = 0.004574 seconds 247s *** |--> destroy = 0.000556 seconds 247s *** |--> disk write = 0.00541 seconds 247s *** |--> disk read = 0.003694 seconds 247s *** |--> calc = 0.003232 seconds 247s *** Disk write bandwidth = 60.679775950208 MB/s 247s *** Disk read bandwidth = 89.1775844803228 MB/s 247s *** Minimum energy = -39.8067202436616 247s *** Maximum discarded weight = 0 247s ****************************************************************** 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (0, 1) is -39.8067202399028 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (1, 2) is -39.8067202399028 247s Stats: nIt(DAVIDSON) = 3 247s Energy at sites (2, 3) is -39.8067202436665 247s Stats: nIt(DAVIDSON) = 6 247s Energy at sites (3, 4) is -39.8067803329627 247s Stats: nIt(DAVIDSON) = 6 247s Energy at sites (4, 5) is -39.8067888460118 247s Stats: nIt(DAVIDSON) = 3 247s Energy at sites (5, 6) is -39.8067870329519 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (6, 7) is -39.8067870329519 247s ****************************************************************** 247s *** Information on right sweep 0 of instruction 0: 247s *** Elapsed wall time = 0.054667 seconds 247s *** |--> S.join = 0.000324 seconds 247s *** |--> S.solve = 0.037115 seconds 247s *** |--> S.split = 0.000841 seconds 247s *** |--> Tensor update = 0.016144 seconds 247s *** |--> create = 0.004468 seconds 247s *** |--> destroy = 0.000646 seconds 247s *** |--> disk write = 0.004903 seconds 247s *** |--> disk read = 0.003726 seconds 247s *** |--> calc = 0.002383 seconds 247s *** Disk write bandwidth = 57.3192692133643 MB/s 247s *** Disk read bandwidth = 88.1045592835816 MB/s 247s *** Minimum energy = -39.8067888460118 247s *** Maximum discarded weight = 3.78584922683373e-06 247s *** Energy difference with respect to previous leftright sweep = 39.8067870329519 247s ****************************************************************** 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (7, 8) is -39.8067870329519 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (6, 7) is -39.8067870329516 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (5, 6) is -39.80678703295 247s Stats: nIt(DAVIDSON) = 4 247s Energy at sites (4, 5) is -39.8067888459897 247s Stats: nIt(DAVIDSON) = 6 247s Energy at sites (3, 4) is -39.8068101134669 247s Stats: nIt(DAVIDSON) = 4 247s Energy at sites (2, 3) is -39.8067854954142 247s Stats: nIt(DAVIDSON) = 2 247s Energy at sites (1, 2) is -39.8067854943674 247s ****************************************************************** 247s *** Information on left sweep 1 of instruction 0: 247s *** Elapsed wall time = 0.050525 seconds 247s *** |--> S.join = 0.000419 seconds 247s *** |--> S.solve = 0.032771 seconds 247s *** |--> S.split = 0.000878 seconds 247s *** |--> Tensor update = 0.016229 seconds 247s *** |--> create = 0.00459 seconds 247s *** |--> destroy = 0.000649 seconds 247s *** |--> disk write = 0.004614 seconds 247s *** |--> disk read = 0.0036 seconds 247s *** |--> calc = 0.002761 seconds 247s *** Disk write bandwidth = 60.3059488403162 MB/s 247s *** Disk read bandwidth = 78.0656602647569 MB/s 247s *** Minimum energy = -39.8068101134669 247s *** Maximum discarded weight = 3.71357507070053e-06 247s ****************************************************************** 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (0, 1) is -39.8067854943242 247s Stats: nIt(DAVIDSON) = 2 247s Energy at sites (1, 2) is -39.8067854943674 247s Stats: nIt(DAVIDSON) = 3 247s Energy at sites (2, 3) is -39.8067854954164 247s Stats: nIt(DAVIDSON) = 6 247s Energy at sites (3, 4) is -39.8068101129038 247s Stats: nIt(DAVIDSON) = 5 247s Energy at sites (4, 5) is -39.8067888437145 247s Stats: nIt(DAVIDSON) = 3 247s Energy at sites (5, 6) is -39.806787028597 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (6, 7) is -39.8067870285861 247s ****************************************************************** 247s *** Information on right sweep 1 of instruction 0: 247s *** Elapsed wall time = 0.052516 seconds 247s *** |--> S.join = 0.000339 seconds 247s *** |--> S.solve = 0.035366 seconds 247s *** |--> S.split = 0.000803 seconds 247s *** |--> Tensor update = 0.015844 seconds 247s *** |--> create = 0.004472 seconds 247s *** |--> destroy = 0.000577 seconds 247s *** |--> disk write = 0.004719 seconds 247s *** |--> disk read = 0.003624 seconds 247s *** |--> calc = 0.002385 seconds 247s *** Disk write bandwidth = 59.2066236763946 MB/s 247s *** Disk read bandwidth = 76.7802560566277 MB/s 247s *** Minimum energy = -39.8068101129038 247s *** Maximum discarded weight = 3.71516702517466e-06 247s *** Energy difference with respect to previous leftright sweep = 4.36584457474964e-09 247s ****************************************************************** 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (7, 8) is -39.8067870285855 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (6, 7) is -39.8067870285851 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (5, 6) is -39.8067870285814 247s Stats: nIt(DAVIDSON) = 4 247s Energy at sites (4, 5) is -39.8067888436941 247s Stats: nIt(DAVIDSON) = 6 247s Energy at sites (3, 4) is -39.8068101127385 247s Stats: nIt(DAVIDSON) = 4 247s Energy at sites (2, 3) is -39.8067854956229 247s Stats: nIt(DAVIDSON) = 2 247s Energy at sites (1, 2) is -39.8067854944603 247s ****************************************************************** 247s *** Information on left sweep 2 of instruction 0: 247s *** Elapsed wall time = 0.051698 seconds 247s *** |--> S.join = 0.000371 seconds 247s *** |--> S.solve = 0.034445 seconds 247s *** |--> S.split = 0.000819 seconds 247s *** |--> Tensor update = 0.01589 seconds 247s *** |--> create = 0.00448 seconds 247s *** |--> destroy = 0.000553 seconds 247s *** |--> disk write = 0.004575 seconds 247s *** |--> disk read = 0.003607 seconds 247s *** |--> calc = 0.00266 seconds 247s *** Disk write bandwidth = 60.7549948770492 MB/s 247s *** Disk read bandwidth = 77.4594003684242 MB/s 247s *** Minimum energy = -39.8068101127385 247s *** Maximum discarded weight = 3.71606991893878e-06 247s ****************************************************************** 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (0, 1) is -39.8067854944175 247s Stats: nIt(DAVIDSON) = 2 247s Energy at sites (1, 2) is -39.8067854944604 247s Stats: nIt(DAVIDSON) = 3 247s Energy at sites (2, 3) is -39.8067854956257 247s Stats: nIt(DAVIDSON) = 6 247s Energy at sites (3, 4) is -39.8068101071244 247s Stats: nIt(DAVIDSON) = 5 247s Energy at sites (4, 5) is -39.8067888436051 247s Stats: nIt(DAVIDSON) = 3 247s Energy at sites (5, 6) is -39.8067870284652 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (6, 7) is -39.8067870284546 247s ****************************************************************** 247s *** Information on right sweep 2 of instruction 0: 247s *** Elapsed wall time = 0.052963 seconds 247s *** |--> S.join = 0.000401 seconds 247s *** |--> S.solve = 0.035331 seconds 247s *** |--> S.split = 0.000837 seconds 247s *** |--> Tensor update = 0.016218 seconds 247s *** |--> create = 0.004505 seconds 247s *** |--> destroy = 0.000605 seconds 247s *** |--> disk write = 0.004969 seconds 247s *** |--> disk read = 0.00366 seconds 247s *** |--> calc = 0.002462 seconds 247s *** Disk write bandwidth = 56.2278239341731 MB/s 247s *** Disk read bandwidth = 75.9437435963115 MB/s 247s *** Minimum energy = -39.8068101071244 247s *** Maximum discarded weight = 3.71403739557976e-06 247s *** Energy difference with respect to previous leftright sweep = 1.31464616970334e-10 247s ****************************************************************** 247s *** Information on completed instruction 0: 247s *** The reduced virtual dimension DSU(2) = 30 247s *** The total number of reduced MPS variables = 1171 247s *** Minimum energy encountered during all instructions = -39.8068101134669 247s *** Minimum energy encountered during the last sweep = -39.8068101071244 247s *** Maximum discarded weight during the last sweep = 3.71403739557976e-06 247s ****************************************************************** 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (7, 8) is -39.8067870284534 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (6, 7) is -39.8067870284533 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (5, 6) is -39.8067870284533 247s Stats: nIt(DAVIDSON) = 4 247s Energy at sites (4, 5) is -39.8067888435848 247s Stats: nIt(DAVIDSON) = 6 247s Energy at sites (3, 4) is -39.8068129950081 247s Stats: nIt(DAVIDSON) = 4 247s Energy at sites (2, 3) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (1, 2) is -39.8068131148423 247s ****************************************************************** 247s *** Information on left sweep 0 of instruction 1: 247s *** Elapsed wall time = 0.065662 seconds 247s *** |--> S.join = 0.000373 seconds 247s *** |--> S.solve = 0.044147 seconds 247s *** |--> S.split = 0.000901 seconds 247s *** |--> Tensor update = 0.020069 seconds 247s *** |--> create = 0.004428 seconds 247s *** |--> destroy = 0.001037 seconds 247s *** |--> disk write = 0.005554 seconds 247s *** |--> disk read = 0.003874 seconds 247s *** |--> calc = 0.00516 seconds 247s *** Disk write bandwidth = 156.350388216122 MB/s 247s *** Disk read bandwidth = 72.1208201158767 MB/s 247s *** Minimum energy = -39.8068131148423 247s *** Maximum discarded weight = 0 247s ****************************************************************** 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (0, 1) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (1, 2) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (2, 3) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (3, 4) is -39.8068131148422 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (4, 5) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (5, 6) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (6, 7) is -39.8068131148423 247s ****************************************************************** 247s *** Information on right sweep 0 of instruction 1: 247s *** Elapsed wall time = 0.032584 seconds 247s *** |--> S.join = 0.000372 seconds 247s *** |--> S.solve = 0.013037 seconds 247s *** |--> S.split = 0.000879 seconds 247s *** |--> Tensor update = 0.018117 seconds 247s *** |--> create = 0.004521 seconds 247s *** |--> destroy = 0.000658 seconds 247s *** |--> disk write = 0.005014 seconds 247s *** |--> disk read = 0.003683 seconds 247s *** |--> calc = 0.004223 seconds 247s *** Disk write bandwidth = 173.417324557645 MB/s 247s *** Disk read bandwidth = 235.777913698709 MB/s 247s *** Minimum energy = -39.8068131148423 247s *** Maximum discarded weight = 0 247s *** Energy difference with respect to previous leftright sweep = 2.60863877414863e-05 247s ****************************************************************** 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (7, 8) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (6, 7) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (5, 6) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (4, 5) is -39.8068131148422 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (3, 4) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (2, 3) is -39.8068131148422 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (1, 2) is -39.8068131148423 247s ****************************************************************** 247s *** Information on left sweep 1 of instruction 1: 247s *** Elapsed wall time = 0.033175 seconds 247s *** |--> S.join = 0.000403 seconds 247s *** |--> S.solve = 0.01302 seconds 247s *** |--> S.split = 0.000894 seconds 247s *** |--> Tensor update = 0.018692 seconds 247s *** |--> create = 0.004516 seconds 247s *** |--> destroy = 0.000622 seconds 247s *** |--> disk write = 0.004801 seconds 247s *** |--> disk read = 0.003625 seconds 247s *** |--> calc = 0.005116 seconds 247s *** Disk write bandwidth = 180.872746542875 MB/s 247s *** Disk read bandwidth = 239.86605940194 MB/s 247s *** Minimum energy = -39.8068131148423 247s *** Maximum discarded weight = 0 247s ****************************************************************** 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (0, 1) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (1, 2) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (2, 3) is -39.8068131148422 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (3, 4) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (4, 5) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (5, 6) is -39.8068131148423 247s Stats: nIt(DAVIDSON) = 1 247s Energy at sites (6, 7) is -39.8068131148423 247s ****************************************************************** 247s *** Information on right sweep 1 of instruction 1: 247s *** Elapsed wall time = 0.032155 seconds 247s *** |--> S.join = 0.000361 seconds 247s *** |--> S.solve = 0.012942 seconds 247s *** |--> S.split = 0.000864 seconds 247s *** |--> Tensor update = 0.017799 seconds 247s *** |--> create = 0.004521 seconds 247s *** |--> destroy = 0.000608 seconds 247s *** |--> disk write = 0.004788 seconds 247s *** |--> disk read = 0.003587 seconds 247s *** |--> calc = 0.004282 seconds 247s *** Disk write bandwidth = 181.602854079372 MB/s 247s *** Disk read bandwidth = 242.088111556271 MB/s 247s *** Minimum energy = -39.8068131148423 247s *** Maximum discarded weight = 0 247s *** Energy difference with respect to previous leftright sweep = 0 247s ****************************************************************** 247s *** Information on completed instruction 1: 247s *** The reduced virtual dimension DSU(2) = 1000 247s *** The total number of reduced MPS variables = 3039 247s *** Minimum energy encountered during all instructions = -39.8068131148423 247s *** Minimum energy encountered during the last sweep = -39.8068131148423 247s *** Maximum discarded weight during the last sweep = 0 247s ****************************************************************** 247s ******************************************** 247s *** 2-RDM and Correlations calculation *** 247s ******************************************** 247s N(N-1) = 90 247s Double trace of DMRG 2-RDM = 90 247s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148423 247s NOON of irrep A1 = [ 1.99996665504232 , 1.98461561816977 , 1.97509346973227 , 0.023125067968826 , 0.0207621011070519 ]. 247s NOON of irrep B1 = [ 1.97509347210414 , 0.023125071848283 ]. 247s NOON of irrep B2 = [ 1.97509347214724 , 0.0231250718800925 ]. 247s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356264711806067 , 0.084758286181824 , 0.120934370555841 , 0.113929828744872 , 0.107031841971325 , 0.108124272887931 , 0.10368994100891 , 0.108124272915904 , 0.103689941219868 ]. 247s Idistance(0) = 0.834026519621301 247s Idistance(1) = 2.05210403020129 247s Idistance(2) = 7.44397989062448 247s *************************************************** 247s *** Timing information 2-RDM and Correlations *** 247s *************************************************** 247s *** Elapsed wall time = 0.05333 seconds 247s *** |--> MPS gauge change = 0.000639 seconds 247s *** |--> Diagram calc = 0.009131 seconds 247s *** |--> Tensor update = 0.043016 seconds 247s *** |--> create = 0.010409 seconds 247s *** |--> destroy = 0.001378 seconds 247s *** |--> disk write = 0.011442 seconds 247s *** |--> disk read = 0.008767 seconds 247s *** |--> calc = 0.010935 seconds 247s *** Disk write bandwidth = 153.726765459764 MB/s 247s *** Disk read bandwidth = 200.632103386635 MB/s 247s *************************************************** 247s FCI::Startup : Number of variables in the FCI vector = 4076 247s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 247s FCI::matvec : Wall time = 0.003155 seconds 247s FCI::matvec : Wall time = 0.003283 seconds 247s FCI::matvec : Wall time = 0.003102 seconds 247s FCI::matvec : Wall time = 0.003108 seconds 247s FCI::matvec : Wall time = 0.003088 seconds 247s FCI::matvec : Wall time = 0.003109 seconds 247s FCI::matvec : Wall time = 0.003151 seconds 247s FCI::matvec : Wall time = 0.003104 seconds 247s FCI::matvec : Wall time = 0.003114 seconds 247s FCI::matvec : Wall time = 0.003134 seconds 247s FCI::matvec : Wall time = 0.003116 seconds 247s FCI::matvec : Wall time = 0.003113 seconds 247s FCI::matvec : Wall time = 0.003122 seconds 247s FCI::matvec : Wall time = 0.003142 seconds 247s FCI::matvec : Wall time = 0.00312 seconds 247s FCI::matvec : Wall time = 0.003133 seconds 247s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 247s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.04323363625724e-18 and intended S(S+1) = 0 247s FCI::Fill2RDM : Wall time = 0.01338 seconds 247s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 247s Info on DMRG::operators rm call to system: 0 247s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.1642455357340844e-06 247s ================> Did test 3 succeed : yes 247s 248s autopkgtest [19:23:54]: test pytest: -----------------------] 248s pytest PASS 248s autopkgtest [19:23:54]: test pytest: - - - - - - - - - - results - - - - - - - - - - 248s autopkgtest [19:23:54]: test bintest: preparing testbed 249s Reading package lists... 249s Building dependency tree... 249s Reading state information... 249s Solving dependencies... 249s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 250s autopkgtest [19:23:56]: test bintest: [----------------------- 251s 251s SRCDIR="$(pwd)" 251s cd $AUTOPKGTEST_TMP 251s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 251s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 251s 251s chemps2 --file=bintest.input 251s 251s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 251s 251s FCIDUMP = N2.CCPVDZ.FCIDUMP 251s GROUP = d2h 251s MULTIPLICITY = 1 251s NELECTRONS = 14 251s IRREP = Ag 251s EXCITATION = 0 251s SWEEP_STATES = [ 500 ; 1000 ] 251s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 251s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 251s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 251s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 251s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 251s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 251s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 251s SCF_STATE_AVG = FALSE 251s SCF_DIIS_THR = 0.01 251s SCF_GRAD_THR = 1e-07 251s SCF_MAX_ITER = 50 251s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 251s SCF_MOLDEN = 251s CASPT2_CALC = TRUE 251s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 251s CASPT2_IPEA = 0 251s CASPT2_IMAG = 0 251s CASPT2_CHECKPT = TRUE 251s CASPT2_CUMUL = FALSE 251s PRINT_CORR = FALSE 251s TMP_FOLDER = /tmp 251s 251s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 251s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 251s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 251s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 251s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 251s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 251s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 251s EdmistonRuedenberg::Optimize : Cost function at start = 6.01528357568642 251s Cost function at stop = 6.99966515471458 251s Gradient norm = 6.75308997286692e-10 after 7 iterations. 251s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.469347344818252 251s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958664985 251s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 251s 251s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 251s Copyright (C) 2013-2021 Sebastian Wouters 251s 251s This program is free software; you can redistribute it and/or modify 251s it under the terms of the GNU General Public License as published by 251s the Free Software Foundation; either version 2 of the License, or 251s (at your option) any later version. 251s 251s This program is distributed in the hope that it will be useful, 251s but WITHOUT ANY WARRANTY; without even the implied warranty of 251s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 251s GNU General Public License for more details. 251s 251s You should have received a copy of the GNU General Public License along 251s with this program; if not, write to the Free Software Foundation, Inc., 251s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 251s 251s Stats: nIt(DAVIDSON) = 8 251s Energy at sites (10, 11) is -102.692016502347 251s Stats: nIt(DAVIDSON) = 9 251s Energy at sites (9, 10) is -103.113058118247 251s Stats: nIt(DAVIDSON) = 20 251s Energy at sites (8, 9) is -103.941083473891 251s Stats: nIt(DAVIDSON) = 20 251s Energy at sites (7, 8) is -105.077152108803 252s Stats: nIt(DAVIDSON) = 27 252s Energy at sites (6, 7) is -107.828943344497 255s Stats: nIt(DAVIDSON) = 32 255s Energy at sites (5, 6) is -109.099682611271 256s Stats: nIt(DAVIDSON) = 8 256s Energy at sites (4, 5) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (3, 4) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (2, 3) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (1, 2) is -109.099687575563 256s ****************************************************************** 256s *** Information on left sweep 0 of instruction 0: 256s *** Elapsed wall time = 4.884056 seconds 256s *** |--> S.join = 0.001693 seconds 256s *** |--> S.solve = 4.690616 seconds 256s *** |--> S.split = 0.007569 seconds 256s *** |--> Tensor update = 0.183696 seconds 256s *** |--> create = 0.024961 seconds 256s *** |--> destroy = 0.002539 seconds 256s *** |--> disk write = 0.021871 seconds 256s *** |--> disk read = 0.010699 seconds 256s *** |--> calc = 0.123586 seconds 256s *** Disk write bandwidth = 866.674939756841 MB/s 256s *** Disk read bandwidth = 1771.94345932228 MB/s 256s *** Minimum energy = -109.099687575563 256s *** Maximum discarded weight = 0 256s ****************************************************************** 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (0, 1) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (1, 2) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (2, 3) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (3, 4) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (4, 5) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (5, 6) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (6, 7) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (7, 8) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (8, 9) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (9, 10) is -109.099687575563 256s ****************************************************************** 256s *** Information on right sweep 0 of instruction 0: 256s *** Elapsed wall time = 0.435218 seconds 256s *** |--> S.join = 0.001712 seconds 256s *** |--> S.solve = 0.25378 seconds 256s *** |--> S.split = 0.007524 seconds 256s *** |--> Tensor update = 0.171735 seconds 256s *** |--> create = 0.025083 seconds 256s *** |--> destroy = 0.002487 seconds 256s *** |--> disk write = 0.020947 seconds 256s *** |--> disk read = 0.010911 seconds 256s *** |--> calc = 0.112271 seconds 256s *** Disk write bandwidth = 905.047170062017 MB/s 256s *** Disk read bandwidth = 1737.24201332801 MB/s 256s *** Minimum energy = -109.099687575563 256s *** Maximum discarded weight = 0 256s *** Energy difference with respect to previous leftright sweep = 109.099687575563 256s ****************************************************************** 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (10, 11) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (9, 10) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (8, 9) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (7, 8) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (6, 7) is -109.099687575563 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (5, 6) is -109.099687575564 256s Stats: nIt(DAVIDSON) = 1 256s Energy at sites (4, 5) is -109.099687575564 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (3, 4) is -109.099687575563 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (2, 3) is -109.099687575563 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (1, 2) is -109.099687575563 257s ****************************************************************** 257s *** Information on left sweep 1 of instruction 0: 257s *** Elapsed wall time = 0.4477 seconds 257s *** |--> S.join = 0.001674 seconds 257s *** |--> S.solve = 0.253799 seconds 257s *** |--> S.split = 0.007622 seconds 257s *** |--> Tensor update = 0.184229 seconds 257s *** |--> create = 0.025089 seconds 257s *** |--> destroy = 0.002373 seconds 257s *** |--> disk write = 0.021524 seconds 257s *** |--> disk read = 0.010569 seconds 257s *** |--> calc = 0.124639 seconds 257s *** Disk write bandwidth = 880.64707337957 MB/s 257s *** Disk read bandwidth = 1793.73858182317 MB/s 257s *** Minimum energy = -109.099687575564 257s *** Maximum discarded weight = 0 257s ****************************************************************** 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (0, 1) is -109.099687575563 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (1, 2) is -109.099687575563 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (2, 3) is -109.099687575563 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (3, 4) is -109.099687575563 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (4, 5) is -109.099687575564 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (5, 6) is -109.099687575564 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (6, 7) is -109.099687575563 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (7, 8) is -109.099687575563 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (8, 9) is -109.099687575563 257s Stats: nIt(DAVIDSON) = 1 257s Energy at sites (9, 10) is -109.099687575563 257s ****************************************************************** 257s *** Information on right sweep 1 of instruction 0: 257s *** Elapsed wall time = 0.431582 seconds 257s *** |--> S.join = 0.001744 seconds 257s *** |--> S.solve = 0.251681 seconds 257s *** |--> S.split = 0.007387 seconds 257s *** |--> Tensor update = 0.170353 seconds 257s *** |--> create = 0.025034 seconds 257s *** |--> destroy = 0.00227 seconds 257s *** |--> disk write = 0.020679 seconds 257s *** |--> disk read = 0.010778 seconds 257s *** |--> calc = 0.111557 seconds 257s *** Disk write bandwidth = 916.776588388658 MB/s 257s *** Disk read bandwidth = 1758.67949595675 MB/s 257s *** Minimum energy = -109.099687575564 257s *** Maximum discarded weight = 0 257s *** Energy difference with respect to previous leftright sweep = 8.5265128291212e-14 257s ****************************************************************** 257s *** Information on completed instruction 0: 257s *** The reduced virtual dimension DSU(2) = 500 257s *** The total number of reduced MPS variables = 42088 257s *** Minimum energy encountered during all instructions = -109.099687575564 257s *** Minimum energy encountered during the last sweep = -109.099687575564 257s *** Maximum discarded weight during the last sweep = 0 257s ****************************************************************** 257s Stats: nIt(DAVIDSON) = 6 257s Energy at sites (10, 11) is -109.099687575564 257s Stats: nIt(DAVIDSON) = 8 257s Energy at sites (9, 10) is -109.099687575566 257s Stats: nIt(DAVIDSON) = 9 257s Energy at sites (8, 9) is -109.099687575566 257s Stats: nIt(DAVIDSON) = 12 257s Energy at sites (7, 8) is -109.099687575569 257s Stats: nIt(DAVIDSON) = 14 257s Energy at sites (6, 7) is -109.099687575571 259s Stats: nIt(DAVIDSON) = 14 259s Energy at sites (5, 6) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 8 260s Energy at sites (4, 5) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (3, 4) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (2, 3) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (1, 2) is -109.099687575573 260s ****************************************************************** 260s *** Information on left sweep 0 of instruction 1: 260s *** Elapsed wall time = 2.649241 seconds 260s *** |--> S.join = 0.001575 seconds 260s *** |--> S.solve = 2.458051 seconds 260s *** |--> S.split = 0.007279 seconds 260s *** |--> Tensor update = 0.181988 seconds 260s *** |--> create = 0.024936 seconds 260s *** |--> destroy = 0.001734 seconds 260s *** |--> disk write = 0.020915 seconds 260s *** |--> disk read = 0.010411 seconds 260s *** |--> calc = 0.12396 seconds 260s *** Disk write bandwidth = 906.289629807405 MB/s 260s *** Disk read bandwidth = 1820.96081752849 MB/s 260s *** Minimum energy = -109.099687575573 260s *** Maximum discarded weight = 0 260s ****************************************************************** 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (0, 1) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (1, 2) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (2, 3) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (3, 4) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (4, 5) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (5, 6) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (6, 7) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (7, 8) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (8, 9) is -109.099687575573 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (9, 10) is -109.099687575573 260s ****************************************************************** 260s *** Information on right sweep 0 of instruction 1: 260s *** Elapsed wall time = 0.434833 seconds 260s *** |--> S.join = 0.001641 seconds 260s *** |--> S.solve = 0.254603 seconds 260s *** |--> S.split = 0.00748 seconds 260s *** |--> Tensor update = 0.17069 seconds 260s *** |--> create = 0.025109 seconds 260s *** |--> destroy = 0.001841 seconds 260s *** |--> disk write = 0.020844 seconds 260s *** |--> disk read = 0.01099 seconds 260s *** |--> calc = 0.111875 seconds 260s *** Disk write bandwidth = 909.519433471937 MB/s 260s *** Disk read bandwidth = 1724.75410440599 MB/s 260s *** Minimum energy = -109.099687575573 260s *** Maximum discarded weight = 0 260s *** Energy difference with respect to previous leftright sweep = 9.46442924032453e-12 260s ****************************************************************** 260s *** Information on completed instruction 1: 260s *** The reduced virtual dimension DSU(2) = 1000 260s *** The total number of reduced MPS variables = 42088 260s *** Minimum energy encountered during all instructions = -109.099687575573 260s *** Minimum energy encountered during the last sweep = -109.099687575573 260s *** Maximum discarded weight during the last sweep = 0 260s ****************************************************************** 260s ******************************************** 260s *** 2-RDM and Correlations calculation *** 260s ******************************************** 260s N(N-1) = 90 260s Double trace of DMRG 2-RDM = 90.0000000000002 260s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 260s NOON of irrep Ag = [ 1.99138016939323 , 1.97745435178404 , 0.00881882832717603 , 0.00388042269326379 ]. 260s NOON of irrep B2g = [ 0.0590230249085262 ]. 260s NOON of irrep B3g = [ 0.0590230249085267 ]. 260s NOON of irrep B1u = [ 1.97882815432499 , 0.0197796460314982 , 0.00616290734199312 , 0.00047270937367509 ]. 260s NOON of irrep B2u = [ 1.94758838045654 ]. 260s NOON of irrep B3u = [ 1.94758838045655 ]. 261s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039928046961 , 1.34276475236748 , 0.843681999450079 , 1.11065680508654 , 0.219549550730926 , 0.219549550730927 , 0.651846653955531 , 1.11454423378984 , 1.38528984301837 , 0.840595715367262 , 0.205893588663716 , 0.205893588663712 ]. 261s Idistance(0) = 8.15621982394739 261s Idistance(1) = 11.0509321243913 261s Idistance(2) = 19.6710346000344 261s *************************************************** 261s *** Timing information 2-RDM and Correlations *** 261s *************************************************** 261s *** Elapsed wall time = 0.531128 seconds 261s *** |--> MPS gauge change = 0.003587 seconds 261s *** |--> Diagram calc = 0.122306 seconds 261s *** |--> Tensor update = 0.403883 seconds 261s *** |--> create = 0.054658 seconds 261s *** |--> destroy = 0.00589200000000001 seconds 261s *** |--> disk write = 0.043025 seconds 261s *** |--> disk read = 0.023984 seconds 261s *** |--> calc = 0.276165 seconds 261s *** Disk write bandwidth = 881.742380996695 MB/s 261s *** Disk read bandwidth = 1581.76142188054 MB/s 261s *************************************************** 261s Info on DMRG::operators rm call to system: 0 261s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383402 261s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 26 Davidson iterations. 261s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996936457 261s EdmistonRuedenberg::Optimize : Cost function at start = 6.88728911936742 261s Cost function at stop = 7.43226221253473 261s Gradient norm = 1.57229185715454e-10 after 9 iterations. 261s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.31982335070182 261s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.24076365983041 261s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 261s 261s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 261s Copyright (C) 2013-2021 Sebastian Wouters 261s 261s This program is free software; you can redistribute it and/or modify 261s it under the terms of the GNU General Public License as published by 261s the Free Software Foundation; either version 2 of the License, or 261s (at your option) any later version. 261s 261s This program is distributed in the hope that it will be useful, 261s but WITHOUT ANY WARRANTY; without even the implied warranty of 261s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 261s GNU General Public License for more details. 261s 261s You should have received a copy of the GNU General Public License along 261s with this program; if not, write to the Free Software Foundation, Inc., 261s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 261s 261s Stats: nIt(DAVIDSON) = 8 261s Energy at sites (10, 11) is -102.848382779217 261s Stats: nIt(DAVIDSON) = 14 261s Energy at sites (9, 10) is -102.970228886511 261s Stats: nIt(DAVIDSON) = 17 261s Energy at sites (8, 9) is -103.815972561906 261s Stats: nIt(DAVIDSON) = 25 261s Energy at sites (7, 8) is -105.324903840016 261s Stats: nIt(DAVIDSON) = 25 261s Energy at sites (6, 7) is -107.928206538049 265s Stats: nIt(DAVIDSON) = 30 265s Energy at sites (5, 6) is -109.143309044052 265s Stats: nIt(DAVIDSON) = 8 265s Energy at sites (4, 5) is -109.143312452719 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (3, 4) is -109.143312452719 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (2, 3) is -109.143312452719 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (1, 2) is -109.143312452719 265s ****************************************************************** 265s *** Information on left sweep 0 of instruction 0: 265s *** Elapsed wall time = 4.663209 seconds 265s *** |--> S.join = 0.002074 seconds 265s *** |--> S.solve = 4.425665 seconds 265s *** |--> S.split = 0.008205 seconds 265s *** |--> Tensor update = 0.226767 seconds 265s *** |--> create = 0.02503 seconds 265s *** |--> destroy = 0.001858 seconds 265s *** |--> disk write = 0.056834 seconds 265s *** |--> disk read = 0.010817 seconds 265s *** |--> calc = 0.132169 seconds 265s *** Disk write bandwidth = 333.515987039833 MB/s 265s *** Disk read bandwidth = 1752.61376271508 MB/s 265s *** Minimum energy = -109.143312452719 265s *** Maximum discarded weight = 0 265s ****************************************************************** 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (0, 1) is -109.143312452719 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (1, 2) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (2, 3) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (3, 4) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (4, 5) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (5, 6) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (6, 7) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (7, 8) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (8, 9) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (9, 10) is -109.143312452719 266s ****************************************************************** 266s *** Information on right sweep 0 of instruction 0: 266s *** Elapsed wall time = 0.487736 seconds 266s *** |--> S.join = 0.001946 seconds 266s *** |--> S.solve = 0.262122 seconds 266s *** |--> S.split = 0.008331 seconds 266s *** |--> Tensor update = 0.214516 seconds 266s *** |--> create = 0.036488 seconds 266s *** |--> destroy = 0.002203 seconds 266s *** |--> disk write = 0.043992 seconds 266s *** |--> disk read = 0.016315 seconds 266s *** |--> calc = 0.11547 seconds 266s *** Disk write bandwidth = 430.94251389546 MB/s 266s *** Disk read bandwidth = 1161.81719935163 MB/s 266s *** Minimum energy = -109.143312452719 266s *** Maximum discarded weight = 0 266s *** Energy difference with respect to previous leftright sweep = 109.143312452719 266s ****************************************************************** 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (10, 11) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (9, 10) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (8, 9) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (7, 8) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (6, 7) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (5, 6) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (4, 5) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (3, 4) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (2, 3) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (1, 2) is -109.143312452719 266s ****************************************************************** 266s *** Information on left sweep 1 of instruction 0: 266s *** Elapsed wall time = 0.479803 seconds 266s *** |--> S.join = 0.00225 seconds 266s *** |--> S.solve = 0.272958 seconds 266s *** |--> S.split = 0.008805 seconds 266s *** |--> Tensor update = 0.195108 seconds 266s *** |--> create = 0.029112 seconds 266s *** |--> destroy = 0.002186 seconds 266s *** |--> disk write = 0.023116 seconds 266s *** |--> disk read = 0.014638 seconds 266s *** |--> calc = 0.126012 seconds 266s *** Disk write bandwidth = 819.996868291308 MB/s 266s *** Disk read bandwidth = 1295.12386058813 MB/s 266s *** Minimum energy = -109.143312452719 266s *** Maximum discarded weight = 0 266s ****************************************************************** 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (0, 1) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (1, 2) is -109.143312452719 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (2, 3) is -109.143312452719 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (3, 4) is -109.143312452719 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (4, 5) is -109.143312452719 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (5, 6) is -109.143312452719 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (6, 7) is -109.143312452719 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (7, 8) is -109.143312452719 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (8, 9) is -109.143312452719 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (9, 10) is -109.143312452719 267s ****************************************************************** 267s *** Information on right sweep 1 of instruction 0: 267s *** Elapsed wall time = 0.438985 seconds 267s *** |--> S.join = 0.001762 seconds 267s *** |--> S.solve = 0.257536 seconds 267s *** |--> S.split = 0.007619 seconds 267s *** |--> Tensor update = 0.171562 seconds 267s *** |--> create = 0.025346 seconds 267s *** |--> destroy = 0.001787 seconds 267s *** |--> disk write = 0.021145 seconds 267s *** |--> disk read = 0.010918 seconds 267s *** |--> calc = 0.112316 seconds 267s *** Disk write bandwidth = 896.572384549022 MB/s 267s *** Disk read bandwidth = 1736.12819265634 MB/s 267s *** Minimum energy = -109.143312452719 267s *** Maximum discarded weight = 0 267s *** Energy difference with respect to previous leftright sweep = 5.6843418860808e-14 267s ****************************************************************** 267s *** Information on completed instruction 0: 267s *** The reduced virtual dimension DSU(2) = 500 267s *** The total number of reduced MPS variables = 42088 267s *** Minimum energy encountered during all instructions = -109.143312452719 267s *** Minimum energy encountered during the last sweep = -109.143312452719 267s *** Maximum discarded weight during the last sweep = 0 267s ****************************************************************** 267s Stats: nIt(DAVIDSON) = 6 267s Energy at sites (10, 11) is -109.14331245272 267s Stats: nIt(DAVIDSON) = 8 267s Energy at sites (9, 10) is -109.143312452722 267s Stats: nIt(DAVIDSON) = 8 267s Energy at sites (8, 9) is -109.143312452723 267s Stats: nIt(DAVIDSON) = 11 267s Energy at sites (7, 8) is -109.143312452724 267s Stats: nIt(DAVIDSON) = 15 267s Energy at sites (6, 7) is -109.143312452725 269s Stats: nIt(DAVIDSON) = 15 269s Energy at sites (5, 6) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 8 270s Energy at sites (4, 5) is -109.143312452727 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (3, 4) is -109.143312452727 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (2, 3) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (1, 2) is -109.143312452728 270s ****************************************************************** 270s *** Information on left sweep 0 of instruction 1: 270s *** Elapsed wall time = 2.82788 seconds 270s *** |--> S.join = 0.001639 seconds 270s *** |--> S.solve = 2.635119 seconds 270s *** |--> S.split = 0.007566 seconds 270s *** |--> Tensor update = 0.182703 seconds 270s *** |--> create = 0.025148 seconds 270s *** |--> destroy = 0.00187 seconds 270s *** |--> disk write = 0.021396 seconds 270s *** |--> disk read = 0.010654 seconds 270s *** |--> calc = 0.123596 seconds 270s *** Disk write bandwidth = 885.915479875765 MB/s 270s *** Disk read bandwidth = 1779.42773336672 MB/s 270s *** Minimum energy = -109.143312452728 270s *** Maximum discarded weight = 0 270s ****************************************************************** 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (0, 1) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (1, 2) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (2, 3) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (3, 4) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (4, 5) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (5, 6) is -109.143312452727 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (6, 7) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (7, 8) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (8, 9) is -109.143312452728 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (9, 10) is -109.143312452728 270s ****************************************************************** 270s *** Information on right sweep 0 of instruction 1: 270s *** Elapsed wall time = 0.435222 seconds 270s *** |--> S.join = 0.001646 seconds 270s *** |--> S.solve = 0.254305 seconds 270s *** |--> S.split = 0.007536 seconds 270s *** |--> Tensor update = 0.170972 seconds 270s *** |--> create = 0.025284 seconds 270s *** |--> destroy = 0.001762 seconds 270s *** |--> disk write = 0.020936 seconds 270s *** |--> disk read = 0.010666 seconds 270s *** |--> calc = 0.112293 seconds 270s *** Disk write bandwidth = 905.522691597682 MB/s 270s *** Disk read bandwidth = 1777.14678486986 MB/s 270s *** Minimum energy = -109.143312452728 270s *** Maximum discarded weight = 0 270s *** Energy difference with respect to previous leftright sweep = 8.41282599139959e-12 270s ****************************************************************** 270s *** Information on completed instruction 1: 270s *** The reduced virtual dimension DSU(2) = 1000 270s *** The total number of reduced MPS variables = 42088 270s *** Minimum energy encountered during all instructions = -109.143312452728 270s *** Minimum energy encountered during the last sweep = -109.143312452728 270s *** Maximum discarded weight during the last sweep = 0 270s ****************************************************************** 270s ******************************************** 270s *** 2-RDM and Correlations calculation *** 270s ******************************************** 270s N(N-1) = 90 270s Double trace of DMRG 2-RDM = 90.0000000000001 270s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 270s NOON of irrep Ag = [ 1.98934081800625 , 1.97543589340309 , 0.00997224133117164 , 0.00429459168754549 ]. 270s NOON of irrep B2g = [ 0.0716418903080166 ]. 270s NOON of irrep B3g = [ 0.0716418903078624 ]. 270s NOON of irrep B1u = [ 1.97776037620465 , 0.0224295801808047 , 0.00741953549858635 , 0.000592114462887984 ]. 270s NOON of irrep B2u = [ 1.93473553430469 ]. 270s NOON of irrep B3u = [ 1.93473553430446 ]. 271s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.911363901540361 , 1.17745864483327 , 1.35495487004523 , 1.2160340458799 , 0.255601236520739 , 0.255601236520321 , 0.693543029909242 , 1.13226800428709 , 1.38170397640037 , 0.689762987048845 , 0.243176982770712 , 0.243176982771298 ]. 271s Idistance(0) = 8.76697176664809 271s Idistance(1) = 11.628697050841 271s Idistance(2) = 20.2813155697274 271s *************************************************** 271s *** Timing information 2-RDM and Correlations *** 271s *************************************************** 271s *** Elapsed wall time = 0.535415 seconds 271s *** |--> MPS gauge change = 0.003322 seconds 271s *** |--> Diagram calc = 0.123899 seconds 271s *** |--> Tensor update = 0.406582 seconds 271s *** |--> create = 0.054932 seconds 271s *** |--> destroy = 0.00475 seconds 271s *** |--> disk write = 0.044941 seconds 271s *** |--> disk read = 0.024579 seconds 271s *** |--> calc = 0.277228 seconds 271s *** Disk write bandwidth = 844.150462659549 MB/s 271s *** Disk read bandwidth = 1543.47068401411 MB/s 271s *************************************************** 271s Info on DMRG::operators rm call to system: 0 271s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626271872 271s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 271s DMRGSCF::augmentedHessianNR : Norm of the update = 0.59098694732555 271s EdmistonRuedenberg::Optimize : Cost function at start = 7.0324348787471 271s Cost function at stop = 7.72294718493246 271s Gradient norm = 1.70192959925607e-14 after 7 iterations. 271s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.585011719767366 271s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558190418 271s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 271s 271s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 271s Copyright (C) 2013-2021 Sebastian Wouters 271s 271s This program is free software; you can redistribute it and/or modify 271s it under the terms of the GNU General Public License as published by 271s the Free Software Foundation; either version 2 of the License, or 271s (at your option) any later version. 271s 271s This program is distributed in the hope that it will be useful, 271s but WITHOUT ANY WARRANTY; without even the implied warranty of 271s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 271s GNU General Public License for more details. 271s 271s You should have received a copy of the GNU General Public License along 271s with this program; if not, write to the Free Software Foundation, Inc., 271s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 271s 271s Stats: nIt(DAVIDSON) = 8 271s Energy at sites (10, 11) is -102.044767454928 271s Stats: nIt(DAVIDSON) = 14 271s Energy at sites (9, 10) is -102.449938031823 271s Stats: nIt(DAVIDSON) = 18 271s Energy at sites (8, 9) is -103.701237692011 271s Stats: nIt(DAVIDSON) = 25 271s Energy at sites (7, 8) is -104.969176536252 271s Stats: nIt(DAVIDSON) = 20 271s Energy at sites (6, 7) is -107.895476093449 277s Stats: nIt(DAVIDSON) = 55 277s Energy at sites (5, 6) is -109.14936174619 278s Stats: nIt(DAVIDSON) = 11 278s Energy at sites (4, 5) is -109.149378607067 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (3, 4) is -109.149378607067 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (2, 3) is -109.149378607067 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (1, 2) is -109.149378607067 278s ****************************************************************** 278s *** Information on left sweep 0 of instruction 0: 278s *** Elapsed wall time = 7.446465 seconds 278s *** |--> S.join = 0.001708 seconds 278s *** |--> S.solve = 7.254426 seconds 278s *** |--> S.split = 0.007658 seconds 278s *** |--> Tensor update = 0.182003 seconds 278s *** |--> create = 0.024996 seconds 278s *** |--> destroy = 0.001898 seconds 278s *** |--> disk write = 0.021001 seconds 278s *** |--> disk read = 0.010397 seconds 278s *** |--> calc = 0.123677 seconds 278s *** Disk write bandwidth = 902.578334718436 MB/s 278s *** Disk read bandwidth = 1823.4128182446 MB/s 278s *** Minimum energy = -109.149378607067 278s *** Maximum discarded weight = 0 278s ****************************************************************** 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (0, 1) is -109.149378607067 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (1, 2) is -109.149378607067 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (2, 3) is -109.149378607067 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (3, 4) is -109.149378607067 278s Stats: nIt(DAVIDSON) = 1 278s Energy at sites (4, 5) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (5, 6) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (6, 7) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (7, 8) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (8, 9) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (9, 10) is -109.149378607067 279s ****************************************************************** 279s *** Information on right sweep 0 of instruction 0: 279s *** Elapsed wall time = 0.435096 seconds 279s *** |--> S.join = 0.001605 seconds 279s *** |--> S.solve = 0.255343 seconds 279s *** |--> S.split = 0.007723 seconds 279s *** |--> Tensor update = 0.170031 seconds 279s *** |--> create = 0.02512 seconds 279s *** |--> destroy = 0.001833 seconds 279s *** |--> disk write = 0.02017 seconds 279s *** |--> disk read = 0.010861 seconds 279s *** |--> calc = 0.112016 seconds 279s *** Disk write bandwidth = 939.911902394103 MB/s 279s *** Disk read bandwidth = 1745.23962871024 MB/s 279s *** Minimum energy = -109.149378607067 279s *** Maximum discarded weight = 0 279s *** Energy difference with respect to previous leftright sweep = 109.149378607067 279s ****************************************************************** 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (10, 11) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (9, 10) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (8, 9) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (7, 8) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (6, 7) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (5, 6) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (4, 5) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (3, 4) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (2, 3) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (1, 2) is -109.149378607067 279s ****************************************************************** 279s *** Information on left sweep 1 of instruction 0: 279s *** Elapsed wall time = 0.445186 seconds 279s *** |--> S.join = 0.001735 seconds 279s *** |--> S.solve = 0.253675 seconds 279s *** |--> S.split = 0.007615 seconds 279s *** |--> Tensor update = 0.18177 seconds 279s *** |--> create = 0.025125 seconds 279s *** |--> destroy = 0.001735 seconds 279s *** |--> disk write = 0.020578 seconds 279s *** |--> disk read = 0.010412 seconds 279s *** |--> calc = 0.123891 seconds 279s *** Disk write bandwidth = 921.131674964616 MB/s 279s *** Disk read bandwidth = 1820.78592693902 MB/s 279s *** Minimum energy = -109.149378607067 279s *** Maximum discarded weight = 0 279s ****************************************************************** 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (0, 1) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (1, 2) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (2, 3) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (3, 4) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (4, 5) is -109.149378607067 279s Stats: nIt(DAVIDSON) = 1 279s Energy at sites (5, 6) is -109.149378607067 280s Stats: nIt(DAVIDSON) = 1 280s Energy at sites (6, 7) is -109.149378607067 280s Stats: nIt(DAVIDSON) = 1 280s Energy at sites (7, 8) is -109.149378607067 280s Stats: nIt(DAVIDSON) = 1 280s Energy at sites (8, 9) is -109.149378607067 280s Stats: nIt(DAVIDSON) = 1 280s Energy at sites (9, 10) is -109.149378607067 280s ****************************************************************** 280s *** Information on right sweep 1 of instruction 0: 280s *** Elapsed wall time = 0.438174 seconds 280s *** |--> S.join = 0.001783 seconds 280s *** |--> S.solve = 0.25781 seconds 280s *** |--> S.split = 0.007728 seconds 280s *** |--> Tensor update = 0.170475 seconds 280s *** |--> create = 0.025232 seconds 280s *** |--> destroy = 0.001811 seconds 280s *** |--> disk write = 0.020367 seconds 280s *** |--> disk read = 0.010565 seconds 280s *** |--> calc = 0.112464 seconds 280s *** Disk write bandwidth = 930.820595634559 MB/s 280s *** Disk read bandwidth = 1794.13607263813 MB/s 280s *** Minimum energy = -109.149378607067 280s *** Maximum discarded weight = 0 280s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 280s ****************************************************************** 280s *** Information on completed instruction 0: 280s *** The reduced virtual dimension DSU(2) = 500 280s *** The total number of reduced MPS variables = 42088 280s *** Minimum energy encountered during all instructions = -109.149378607067 280s *** Minimum energy encountered during the last sweep = -109.149378607067 280s *** Maximum discarded weight during the last sweep = 0 280s ****************************************************************** 280s Stats: nIt(DAVIDSON) = 6 280s Energy at sites (10, 11) is -109.14937860707 280s Stats: nIt(DAVIDSON) = 8 280s Energy at sites (9, 10) is -109.149378607073 280s Stats: nIt(DAVIDSON) = 9 280s Energy at sites (8, 9) is -109.149378607075 280s Stats: nIt(DAVIDSON) = 10 280s Energy at sites (7, 8) is -109.149378607076 280s Stats: nIt(DAVIDSON) = 15 280s Energy at sites (6, 7) is -109.149378607079 282s Stats: nIt(DAVIDSON) = 15 282s Energy at sites (5, 6) is -109.149378607082 282s Stats: nIt(DAVIDSON) = 9 282s Energy at sites (4, 5) is -109.149378607083 282s Stats: nIt(DAVIDSON) = 1 282s Energy at sites (3, 4) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (2, 3) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (1, 2) is -109.149378607082 283s ****************************************************************** 283s *** Information on left sweep 0 of instruction 1: 283s *** Elapsed wall time = 2.897089 seconds 283s *** |--> S.join = 0.001698 seconds 283s *** |--> S.solve = 2.703561 seconds 283s *** |--> S.split = 0.007562 seconds 283s *** |--> Tensor update = 0.183846 seconds 283s *** |--> create = 0.025279 seconds 283s *** |--> destroy = 0.001816 seconds 283s *** |--> disk write = 0.021907 seconds 283s *** |--> disk read = 0.010963 seconds 283s *** |--> calc = 0.123848 seconds 283s *** Disk write bandwidth = 865.250723851822 MB/s 283s *** Disk read bandwidth = 1729.27328936323 MB/s 283s *** Minimum energy = -109.149378607083 283s *** Maximum discarded weight = 0 283s ****************************************************************** 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (0, 1) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (1, 2) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (2, 3) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (3, 4) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (4, 5) is -109.149378607083 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (5, 6) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (6, 7) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (7, 8) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (8, 9) is -109.149378607082 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (9, 10) is -109.149378607082 283s ****************************************************************** 283s *** Information on right sweep 0 of instruction 1: 283s *** Elapsed wall time = 0.440094 seconds 283s *** |--> S.join = 0.001892 seconds 283s *** |--> S.solve = 0.258094 seconds 283s *** |--> S.split = 0.007686 seconds 283s *** |--> Tensor update = 0.171937 seconds 283s *** |--> create = 0.025404 seconds 283s *** |--> destroy = 0.00194 seconds 283s *** |--> disk write = 0.021068 seconds 283s *** |--> disk read = 0.01111 seconds 283s *** |--> calc = 0.112384 seconds 283s *** Disk write bandwidth = 899.849205965875 MB/s 283s *** Disk read bandwidth = 1706.12489715768 MB/s 283s *** Minimum energy = -109.149378607083 283s *** Maximum discarded weight = 0 283s *** Energy difference with respect to previous leftright sweep = 1.51345602716901e-11 283s ****************************************************************** 283s *** Information on completed instruction 1: 283s *** The reduced virtual dimension DSU(2) = 1000 283s *** The total number of reduced MPS variables = 42088 283s *** Minimum energy encountered during all instructions = -109.149378607083 283s *** Minimum energy encountered during the last sweep = -109.149378607083 283s *** Maximum discarded weight during the last sweep = 0 283s ****************************************************************** 283s ******************************************** 283s *** 2-RDM and Correlations calculation *** 283s ******************************************** 283s N(N-1) = 90 283s Double trace of DMRG 2-RDM = 90 283s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 283s NOON of irrep Ag = [ 1.98861892590017 , 1.97502820963989 , 0.00988280515696437 , 0.00514180126111631 ]. 283s NOON of irrep B2g = [ 0.070106270380875 ]. 283s NOON of irrep B3g = [ 0.0701062703834872 ]. 283s NOON of irrep B1u = [ 1.97758596088623 , 0.0231015581164053 , 0.0074607342093324 , 0.00158782268135799 ]. 283s NOON of irrep B2u = [ 1.93568982069094 ]. 283s NOON of irrep B3u = [ 1.93568982069324 ]. 284s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.01810798404657 , 1.28223534089484 , 1.37140388854062 , 1.21613974548308 , 0.252505064484684 , 0.252505064490756 , 1.18520320733406 , 0.872667193535863 , 1.38495216266842 , 0.427093499404234 , 0.241122234989139 , 0.241122234983526 ]. 284s Idistance(0) = 8.80571697754236 284s Idistance(1) = 12.3511000328816 284s Idistance(2) = 22.4700042671335 284s *************************************************** 284s *** Timing information 2-RDM and Correlations *** 284s *************************************************** 284s *** Elapsed wall time = 0.535729 seconds 284s *** |--> MPS gauge change = 0.003416 seconds 284s *** |--> Diagram calc = 0.124046 seconds 284s *** |--> Tensor update = 0.40697 seconds 284s *** |--> create = 0.055593 seconds 284s *** |--> destroy = 0.004549 seconds 284s *** |--> disk write = 0.044846 seconds 284s *** |--> disk read = 0.025552 seconds 284s *** |--> calc = 0.276111 seconds 284s *** Disk write bandwidth = 845.938677750141 MB/s 284s *** Disk read bandwidth = 1484.69653813333 MB/s 284s *************************************************** 284s Info on DMRG::operators rm call to system: 0 284s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125590784561 284s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 284s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831951626 284s EdmistonRuedenberg::Optimize : Cost function at start = 7.12936464916893 284s Cost function at stop = 7.87707191101686 284s Gradient norm = 7.07109603860421e-14 after 10 iterations. 284s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.616254438777745 284s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682796584 284s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 284s 284s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 284s Copyright (C) 2013-2021 Sebastian Wouters 284s 284s This program is free software; you can redistribute it and/or modify 284s it under the terms of the GNU General Public License as published by 284s the Free Software Foundation; either version 2 of the License, or 284s (at your option) any later version. 284s 284s This program is distributed in the hope that it will be useful, 284s but WITHOUT ANY WARRANTY; without even the implied warranty of 284s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 284s GNU General Public License for more details. 284s 284s You should have received a copy of the GNU General Public License along 284s with this program; if not, write to the Free Software Foundation, Inc., 284s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 284s 284s Stats: nIt(DAVIDSON) = 8 284s Energy at sites (10, 11) is -101.815905333894 284s Stats: nIt(DAVIDSON) = 10 284s Energy at sites (9, 10) is -102.824067053598 284s Stats: nIt(DAVIDSON) = 21 284s Energy at sites (8, 9) is -103.245050381138 284s Stats: nIt(DAVIDSON) = 22 284s Energy at sites (7, 8) is -105.352755318521 284s Stats: nIt(DAVIDSON) = 27 284s Energy at sites (6, 7) is -107.64787638036 288s Stats: nIt(DAVIDSON) = 36 288s Energy at sites (5, 6) is -109.150902577501 289s Stats: nIt(DAVIDSON) = 10 289s Energy at sites (4, 5) is -109.150914172579 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (3, 4) is -109.150914172579 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (2, 3) is -109.150914172578 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (1, 2) is -109.150914172578 289s ****************************************************************** 289s *** Information on left sweep 0 of instruction 0: 289s *** Elapsed wall time = 5.52426 seconds 289s *** |--> S.join = 0.001661 seconds 289s *** |--> S.solve = 5.330006 seconds 289s *** |--> S.split = 0.007686 seconds 289s *** |--> Tensor update = 0.184286 seconds 289s *** |--> create = 0.025407 seconds 289s *** |--> destroy = 0.001839 seconds 289s *** |--> disk write = 0.021709 seconds 289s *** |--> disk read = 0.011039 seconds 289s *** |--> calc = 0.124257 seconds 289s *** Disk write bandwidth = 873.142365259656 MB/s 289s *** Disk read bandwidth = 1717.36779339515 MB/s 289s *** Minimum energy = -109.150914172579 289s *** Maximum discarded weight = 0 289s ****************************************************************** 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (0, 1) is -109.150914172579 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (1, 2) is -109.150914172578 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (2, 3) is -109.150914172578 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (3, 4) is -109.150914172579 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (4, 5) is -109.150914172579 289s Stats: nIt(DAVIDSON) = 1 289s Energy at sites (5, 6) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (6, 7) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (7, 8) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (8, 9) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (9, 10) is -109.150914172578 290s ****************************************************************** 290s *** Information on right sweep 0 of instruction 0: 290s *** Elapsed wall time = 0.434712 seconds 290s *** |--> S.join = 0.001595 seconds 290s *** |--> S.solve = 0.254198 seconds 290s *** |--> S.split = 0.007648 seconds 290s *** |--> Tensor update = 0.171096 seconds 290s *** |--> create = 0.025036 seconds 290s *** |--> destroy = 0.001853 seconds 290s *** |--> disk write = 0.021163 seconds 290s *** |--> disk read = 0.010868 seconds 290s *** |--> calc = 0.112128 seconds 290s *** Disk write bandwidth = 895.809812941883 MB/s 290s *** Disk read bandwidth = 1744.1155325195 MB/s 290s *** Minimum energy = -109.150914172579 290s *** Maximum discarded weight = 0 290s *** Energy difference with respect to previous leftright sweep = 109.150914172578 290s ****************************************************************** 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (10, 11) is -109.150914172579 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (9, 10) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (8, 9) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (7, 8) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (6, 7) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (5, 6) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (4, 5) is -109.150914172579 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (3, 4) is -109.150914172579 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (2, 3) is -109.150914172579 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (1, 2) is -109.150914172579 290s ****************************************************************** 290s *** Information on left sweep 1 of instruction 0: 290s *** Elapsed wall time = 0.447567 seconds 290s *** |--> S.join = 0.001703 seconds 290s *** |--> S.solve = 0.255147 seconds 290s *** |--> S.split = 0.007689 seconds 290s *** |--> Tensor update = 0.182811 seconds 290s *** |--> create = 0.024942 seconds 290s *** |--> destroy = 0.001971 seconds 290s *** |--> disk write = 0.021048 seconds 290s *** |--> disk read = 0.010428 seconds 290s *** |--> calc = 0.124387 seconds 290s *** Disk write bandwidth = 900.56288518728 MB/s 290s *** Disk read bandwidth = 1817.99223928741 MB/s 290s *** Minimum energy = -109.150914172579 290s *** Maximum discarded weight = 0 290s ****************************************************************** 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (0, 1) is -109.150914172579 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (1, 2) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (2, 3) is -109.150914172579 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (3, 4) is -109.150914172579 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (4, 5) is -109.150914172579 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (5, 6) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (6, 7) is -109.150914172578 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (7, 8) is -109.150914172579 290s Stats: nIt(DAVIDSON) = 1 290s Energy at sites (8, 9) is -109.150914172579 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (9, 10) is -109.150914172579 291s ****************************************************************** 291s *** Information on right sweep 1 of instruction 0: 291s *** Elapsed wall time = 0.435358 seconds 291s *** |--> S.join = 0.001595 seconds 291s *** |--> S.solve = 0.254967 seconds 291s *** |--> S.split = 0.007633 seconds 291s *** |--> Tensor update = 0.170756 seconds 291s *** |--> create = 0.02524 seconds 291s *** |--> destroy = 0.001853 seconds 291s *** |--> disk write = 0.02064 seconds 291s *** |--> disk read = 0.010744 seconds 291s *** |--> calc = 0.112241 seconds 291s *** Disk write bandwidth = 918.508869732997 MB/s 291s *** Disk read bandwidth = 1764.24493739965 MB/s 291s *** Minimum energy = -109.150914172579 291s *** Maximum discarded weight = 0 291s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 291s ****************************************************************** 291s *** Information on completed instruction 0: 291s *** The reduced virtual dimension DSU(2) = 500 291s *** The total number of reduced MPS variables = 42088 291s *** Minimum energy encountered during all instructions = -109.150914172579 291s *** Minimum energy encountered during the last sweep = -109.150914172579 291s *** Maximum discarded weight during the last sweep = 0 291s ****************************************************************** 291s Stats: nIt(DAVIDSON) = 6 291s Energy at sites (10, 11) is -109.150914172583 291s Stats: nIt(DAVIDSON) = 9 291s Energy at sites (9, 10) is -109.150914172593 291s Stats: nIt(DAVIDSON) = 9 291s Energy at sites (8, 9) is -109.150914172594 291s Stats: nIt(DAVIDSON) = 12 291s Energy at sites (7, 8) is -109.150914172595 291s Stats: nIt(DAVIDSON) = 15 291s Energy at sites (6, 7) is -109.150914172598 292s Stats: nIt(DAVIDSON) = 15 292s Energy at sites (5, 6) is -109.150914172603 293s Stats: nIt(DAVIDSON) = 9 293s Energy at sites (4, 5) is -109.150914172603 293s Stats: nIt(DAVIDSON) = 1 293s Energy at sites (3, 4) is -109.150914172603 293s Stats: nIt(DAVIDSON) = 1 293s Energy at sites (2, 3) is -109.150914172603 293s Stats: nIt(DAVIDSON) = 1 293s Energy at sites (1, 2) is -109.150914172603 293s ****************************************************************** 293s *** Information on left sweep 0 of instruction 1: 293s *** Elapsed wall time = 2.871273 seconds 293s *** |--> S.join = 0.001679 seconds 293s *** |--> S.solve = 2.679692 seconds 293s *** |--> S.split = 0.007563 seconds 293s *** |--> Tensor update = 0.181697 seconds 293s *** |--> create = 0.025181 seconds 293s *** |--> destroy = 0.001885 seconds 293s *** |--> disk write = 0.02079 seconds 293s *** |--> disk read = 0.010396 seconds 293s *** |--> calc = 0.12341 seconds 293s *** Disk write bandwidth = 911.738701655694 MB/s 293s *** Disk read bandwidth = 1823.58821386005 MB/s 293s *** Minimum energy = -109.150914172603 293s *** Maximum discarded weight = 0 293s ****************************************************************** 293s Stats: nIt(DAVIDSON) = 1 293s Energy at sites (0, 1) is -109.150914172603 293s Stats: nIt(DAVIDSON) = 1 293s Energy at sites (1, 2) is -109.150914172603 293s Stats: nIt(DAVIDSON) = 1 293s Energy at sites (2, 3) is -109.150914172603 293s Stats: nIt(DAVIDSON) = 1 293s Energy at sites (3, 4) is -109.150914172603 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (4, 5) is -109.150914172603 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (5, 6) is -109.150914172603 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (6, 7) is -109.150914172603 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (7, 8) is -109.150914172603 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (8, 9) is -109.150914172603 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (9, 10) is -109.150914172603 294s ****************************************************************** 294s *** Information on right sweep 0 of instruction 1: 294s *** Elapsed wall time = 0.43124 seconds 294s *** |--> S.join = 0.001696 seconds 294s *** |--> S.solve = 0.251425 seconds 294s *** |--> S.split = 0.007641 seconds 294s *** |--> Tensor update = 0.16977 seconds 294s *** |--> create = 0.025356 seconds 294s *** |--> destroy = 0.001884 seconds 294s *** |--> disk write = 0.020266 seconds 294s *** |--> disk read = 0.010391 seconds 294s *** |--> calc = 0.111841 seconds 294s *** Disk write bandwidth = 935.45954166037 MB/s 294s *** Disk read bandwidth = 1824.17934822653 MB/s 294s *** Minimum energy = -109.150914172603 294s *** Maximum discarded weight = 0 294s *** Energy difference with respect to previous leftright sweep = 2.47410980591667e-11 294s ****************************************************************** 294s *** Information on completed instruction 1: 294s *** The reduced virtual dimension DSU(2) = 1000 294s *** The total number of reduced MPS variables = 42088 294s *** Minimum energy encountered during all instructions = -109.150914172603 294s *** Minimum energy encountered during the last sweep = -109.150914172603 294s *** Maximum discarded weight during the last sweep = 0 294s ****************************************************************** 294s ******************************************** 294s *** 2-RDM and Correlations calculation *** 294s ******************************************** 294s N(N-1) = 90 294s Double trace of DMRG 2-RDM = 90 294s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 294s NOON of irrep Ag = [ 1.98864246342575 , 1.97519337912863 , 0.00985677964966586 , 0.00495862581955792 ]. 294s NOON of irrep B2g = [ 0.0698373260711051 ]. 294s NOON of irrep B3g = [ 0.0698373260716521 ]. 294s NOON of irrep B1u = [ 1.97763471147998 , 0.0232962910518814 , 0.00728450233005611 , 0.00165114695589283 ]. 294s NOON of irrep B2u = [ 1.93590372400748 ]. 294s NOON of irrep B3u = [ 1.93590372400834 ]. 294s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443539762 , 1.32233847826403 , 1.37743596601417 , 1.20957616734458 , 0.251680292825951 , 0.251680292827826 , 0.99712913386265 , 1.23868729803885 , 1.38041394514362 , 0.274752993051806 , 0.240397040764882 , 0.240397040762368 ]. 294s Idistance(0) = 8.87873562157028 294s Idistance(1) = 11.8185570002076 294s Idistance(2) = 20.4673314648909 294s *************************************************** 294s *** Timing information 2-RDM and Correlations *** 294s *************************************************** 294s *** Elapsed wall time = 0.529579 seconds 294s *** |--> MPS gauge change = 0.003277 seconds 294s *** |--> Diagram calc = 0.123051 seconds 294s *** |--> Tensor update = 0.401797 seconds 294s *** |--> create = 0.055247 seconds 294s *** |--> destroy = 0.004645 seconds 294s *** |--> disk write = 0.042383 seconds 294s *** |--> disk read = 0.023544 seconds 294s *** |--> calc = 0.275794 seconds 294s *** Disk write bandwidth = 895.098646683406 MB/s 294s *** Disk read bandwidth = 1611.32203289088 MB/s 294s *************************************************** 294s Info on DMRG::operators rm call to system: 0 294s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925260696 294s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 294s DMRGSCF::augmentedHessianNR : Norm of the update = 0.10778914915848 294s EdmistonRuedenberg::Optimize : Cost function at start = 7.19091121471097 294s Cost function at stop = 7.91403326247334 294s Gradient norm = 3.92094171460374e-15 after 8 iterations. 294s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.853663389733871 294s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480763921 294s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 294s 294s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 294s Copyright (C) 2013-2021 Sebastian Wouters 294s 294s This program is free software; you can redistribute it and/or modify 294s it under the terms of the GNU General Public License as published by 294s the Free Software Foundation; either version 2 of the License, or 294s (at your option) any later version. 294s 294s This program is distributed in the hope that it will be useful, 294s but WITHOUT ANY WARRANTY; without even the implied warranty of 294s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 294s GNU General Public License for more details. 294s 294s You should have received a copy of the GNU General Public License along 294s with this program; if not, write to the Free Software Foundation, Inc., 294s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 294s 295s Stats: nIt(DAVIDSON) = 7 295s Energy at sites (10, 11) is -101.423749636673 295s Stats: nIt(DAVIDSON) = 19 295s Energy at sites (9, 10) is -102.252425437526 295s Stats: nIt(DAVIDSON) = 24 295s Energy at sites (8, 9) is -103.173552548334 295s Stats: nIt(DAVIDSON) = 17 295s Energy at sites (7, 8) is -105.131789162087 295s Stats: nIt(DAVIDSON) = 27 295s Energy at sites (6, 7) is -107.75412570601 299s Stats: nIt(DAVIDSON) = 41 299s Energy at sites (5, 6) is -109.15103141334 300s Stats: nIt(DAVIDSON) = 8 300s Energy at sites (4, 5) is -109.151034664749 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (3, 4) is -109.151034664749 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (2, 3) is -109.151034664749 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (1, 2) is -109.151034664749 300s ****************************************************************** 300s *** Information on left sweep 0 of instruction 0: 300s *** Elapsed wall time = 5.79303 seconds 300s *** |--> S.join = 0.001621 seconds 300s *** |--> S.solve = 5.599946 seconds 300s *** |--> S.split = 0.007956 seconds 300s *** |--> Tensor update = 0.183018 seconds 300s *** |--> create = 0.024953 seconds 300s *** |--> destroy = 0.001822 seconds 300s *** |--> disk write = 0.021388 seconds 300s *** |--> disk read = 0.010684 seconds 300s *** |--> calc = 0.124128 seconds 300s *** Disk write bandwidth = 886.246849047217 MB/s 300s *** Disk read bandwidth = 1774.4312122135 MB/s 300s *** Minimum energy = -109.151034664749 300s *** Maximum discarded weight = 0 300s ****************************************************************** 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (0, 1) is -109.151034664749 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (1, 2) is -109.151034664749 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (2, 3) is -109.151034664749 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (3, 4) is -109.151034664749 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (4, 5) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (5, 6) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (6, 7) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (7, 8) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (8, 9) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (9, 10) is -109.151034664749 301s ****************************************************************** 301s *** Information on right sweep 0 of instruction 0: 301s *** Elapsed wall time = 0.444649 seconds 301s *** |--> S.join = 0.001596 seconds 301s *** |--> S.solve = 0.260566 seconds 301s *** |--> S.split = 0.007509 seconds 301s *** |--> Tensor update = 0.174589 seconds 301s *** |--> create = 0.025287 seconds 301s *** |--> destroy = 0.001944 seconds 301s *** |--> disk write = 0.021085 seconds 301s *** |--> disk read = 0.011088 seconds 301s *** |--> calc = 0.115152 seconds 301s *** Disk write bandwidth = 899.123693207923 MB/s 301s *** Disk read bandwidth = 1709.51006560443 MB/s 301s *** Minimum energy = -109.151034664749 301s *** Maximum discarded weight = 0 301s *** Energy difference with respect to previous leftright sweep = 109.151034664749 301s ****************************************************************** 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (10, 11) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (9, 10) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (8, 9) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (7, 8) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (6, 7) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (5, 6) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (4, 5) is -109.15103466475 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (3, 4) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (2, 3) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (1, 2) is -109.151034664749 301s ****************************************************************** 301s *** Information on left sweep 1 of instruction 0: 301s *** Elapsed wall time = 0.451099 seconds 301s *** |--> S.join = 0.001634 seconds 301s *** |--> S.solve = 0.258221 seconds 301s *** |--> S.split = 0.007603 seconds 301s *** |--> Tensor update = 0.183233 seconds 301s *** |--> create = 0.025406 seconds 301s *** |--> destroy = 0.001755 seconds 301s *** |--> disk write = 0.021679 seconds 301s *** |--> disk read = 0.010651 seconds 301s *** |--> calc = 0.123701 seconds 301s *** Disk write bandwidth = 874.350643822218 MB/s 301s *** Disk read bandwidth = 1779.92893355451 MB/s 301s *** Minimum energy = -109.15103466475 301s *** Maximum discarded weight = 0 301s ****************************************************************** 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (0, 1) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (1, 2) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (2, 3) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (3, 4) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (4, 5) is -109.151034664749 301s Stats: nIt(DAVIDSON) = 1 301s Energy at sites (5, 6) is -109.151034664749 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (6, 7) is -109.151034664749 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (7, 8) is -109.151034664749 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (8, 9) is -109.151034664749 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (9, 10) is -109.151034664749 302s ****************************************************************** 302s *** Information on right sweep 1 of instruction 0: 302s *** Elapsed wall time = 0.443251 seconds 302s *** |--> S.join = 0.001755 seconds 302s *** |--> S.solve = 0.256687 seconds 302s *** |--> S.split = 0.007745 seconds 302s *** |--> Tensor update = 0.176599 seconds 302s *** |--> create = 0.025879 seconds 302s *** |--> destroy = 0.001803 seconds 302s *** |--> disk write = 0.025484 seconds 302s *** |--> disk read = 0.011144 seconds 302s *** |--> calc = 0.112251 seconds 302s *** Disk write bandwidth = 743.918657639659 MB/s 302s *** Disk read bandwidth = 1700.91956276219 MB/s 302s *** Minimum energy = -109.151034664749 302s *** Maximum discarded weight = 0 302s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 302s ****************************************************************** 302s *** Information on completed instruction 0: 302s *** The reduced virtual dimension DSU(2) = 500 302s *** The total number of reduced MPS variables = 42088 302s *** Minimum energy encountered during all instructions = -109.15103466475 302s *** Minimum energy encountered during the last sweep = -109.151034664749 302s *** Maximum discarded weight during the last sweep = 0 302s ****************************************************************** 302s Stats: nIt(DAVIDSON) = 6 302s Energy at sites (10, 11) is -109.15103466475 302s Stats: nIt(DAVIDSON) = 8 302s Energy at sites (9, 10) is -109.151034664753 302s Stats: nIt(DAVIDSON) = 9 302s Energy at sites (8, 9) is -109.151034664754 302s Stats: nIt(DAVIDSON) = 12 302s Energy at sites (7, 8) is -109.151034664755 302s Stats: nIt(DAVIDSON) = 16 302s Energy at sites (6, 7) is -109.151034664759 304s Stats: nIt(DAVIDSON) = 15 304s Energy at sites (5, 6) is -109.151034664763 304s Stats: nIt(DAVIDSON) = 9 304s Energy at sites (4, 5) is -109.151034664763 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (3, 4) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (2, 3) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (1, 2) is -109.151034664763 305s ****************************************************************** 305s *** Information on left sweep 0 of instruction 1: 305s *** Elapsed wall time = 2.910401 seconds 305s *** |--> S.join = 0.001733 seconds 305s *** |--> S.solve = 2.717252 seconds 305s *** |--> S.split = 0.00764 seconds 305s *** |--> Tensor update = 0.18301 seconds 305s *** |--> create = 0.025303 seconds 305s *** |--> destroy = 0.001898 seconds 305s *** |--> disk write = 0.021088 seconds 305s *** |--> disk read = 0.01063 seconds 305s *** |--> calc = 0.124059 seconds 305s *** Disk write bandwidth = 898.854685480929 MB/s 305s *** Disk read bandwidth = 1783.44525600085 MB/s 305s *** Minimum energy = -109.151034664763 305s *** Maximum discarded weight = 0 305s ****************************************************************** 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (0, 1) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (1, 2) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (2, 3) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (3, 4) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (4, 5) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (5, 6) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (6, 7) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (7, 8) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (8, 9) is -109.151034664763 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (9, 10) is -109.151034664763 305s ****************************************************************** 305s *** Information on right sweep 0 of instruction 1: 305s *** Elapsed wall time = 0.437454 seconds 305s *** |--> S.join = 0.001703 seconds 305s *** |--> S.solve = 0.256153 seconds 305s *** |--> S.split = 0.007537 seconds 305s *** |--> Tensor update = 0.171321 seconds 305s *** |--> create = 0.025201 seconds 305s *** |--> destroy = 0.001738 seconds 305s *** |--> disk write = 0.020885 seconds 305s *** |--> disk read = 0.010736 seconds 305s *** |--> calc = 0.112726 seconds 305s *** Disk write bandwidth = 907.733927282215 MB/s 305s *** Disk read bandwidth = 1765.55957595211 MB/s 305s *** Minimum energy = -109.151034664763 305s *** Maximum discarded weight = 0 305s *** Energy difference with respect to previous leftright sweep = 1.35429445435875e-11 305s ****************************************************************** 305s *** Information on completed instruction 1: 305s *** The reduced virtual dimension DSU(2) = 1000 305s *** The total number of reduced MPS variables = 42088 305s *** Minimum energy encountered during all instructions = -109.151034664763 305s *** Minimum energy encountered during the last sweep = -109.151034664763 305s *** Maximum discarded weight during the last sweep = 0 305s ****************************************************************** 305s ******************************************** 305s *** 2-RDM and Correlations calculation *** 305s ******************************************** 305s N(N-1) = 90 305s Double trace of DMRG 2-RDM = 90.0000000000002 305s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 305s NOON of irrep Ag = [ 1.98869660454157 , 1.97530844266306 , 0.0098510190168571 , 0.00479449839437444 ]. 305s NOON of irrep B2g = [ 0.0697683231346503 ]. 305s NOON of irrep B3g = [ 0.0697683231352917 ]. 305s NOON of irrep B1u = [ 1.97772256216917 , 0.0233101297821186 , 0.00722894183480083 , 0.00160659948506312 ]. 305s NOON of irrep B2u = [ 1.93597227792115 ]. 305s NOON of irrep B3u = [ 1.93597227792191 ]. 306s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695776227 , 1.33488141752313 , 1.37923980298285 , 1.20569415822378 , 0.251426440775038 , 0.251426440776918 , 0.232057489486938 , 1.26780149242949 , 1.36923058152883 , 1.03706351505624 , 0.240142752203246 , 0.240142752201098 ]. 306s Idistance(0) = 8.93895094416358 306s Idistance(1) = 11.6840558172891 306s Idistance(2) = 19.6340338150058 306s *************************************************** 306s *** Timing information 2-RDM and Correlations *** 306s *************************************************** 306s *** Elapsed wall time = 0.532913 seconds 306s *** |--> MPS gauge change = 0.003485 seconds 306s *** |--> Diagram calc = 0.122965 seconds 306s *** |--> Tensor update = 0.404782 seconds 306s *** |--> create = 0.054984 seconds 306s *** |--> destroy = 0.005045 seconds 306s *** |--> disk write = 0.043114 seconds 306s *** |--> disk read = 0.024984 seconds 306s *** |--> calc = 0.276489 seconds 306s *** Disk write bandwidth = 879.92220490752 MB/s 306s *** Disk read bandwidth = 1518.45044598074 MB/s 306s *************************************************** 306s Info on DMRG::operators rm call to system: 0 306s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128839525 306s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 306s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246416354 306s EdmistonRuedenberg::Optimize : Cost function at start = 7.48861627763677 306s Cost function at stop = 7.92105453052567 306s Gradient norm = 2.13805776804564e-15 after 8 iterations. 306s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.736144937750693 306s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844225017 306s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 306s 306s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 306s Copyright (C) 2013-2021 Sebastian Wouters 306s 306s This program is free software; you can redistribute it and/or modify 306s it under the terms of the GNU General Public License as published by 306s the Free Software Foundation; either version 2 of the License, or 306s (at your option) any later version. 306s 306s This program is distributed in the hope that it will be useful, 306s but WITHOUT ANY WARRANTY; without even the implied warranty of 306s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 306s GNU General Public License for more details. 306s 306s You should have received a copy of the GNU General Public License along 306s with this program; if not, write to the Free Software Foundation, Inc., 306s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 306s 306s Stats: nIt(DAVIDSON) = 8 306s Energy at sites (10, 11) is -101.275766159457 306s Stats: nIt(DAVIDSON) = 19 306s Energy at sites (9, 10) is -102.31218140111 306s Stats: nIt(DAVIDSON) = 12 306s Energy at sites (8, 9) is -103.688813004477 306s Stats: nIt(DAVIDSON) = 15 306s Energy at sites (7, 8) is -105.227017246794 306s Stats: nIt(DAVIDSON) = 28 306s Energy at sites (6, 7) is -107.517701245228 310s Stats: nIt(DAVIDSON) = 37 310s Energy at sites (5, 6) is -109.151035877914 311s Stats: nIt(DAVIDSON) = 10 311s Energy at sites (4, 5) is -109.151042624476 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (3, 4) is -109.151042624476 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (2, 3) is -109.151042624476 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (1, 2) is -109.151042624476 311s ****************************************************************** 311s *** Information on left sweep 0 of instruction 0: 311s *** Elapsed wall time = 5.553353 seconds 311s *** |--> S.join = 0.001657 seconds 311s *** |--> S.solve = 5.361341 seconds 311s *** |--> S.split = 0.007742 seconds 311s *** |--> Tensor update = 0.182141 seconds 311s *** |--> create = 0.02529 seconds 311s *** |--> destroy = 0.001806 seconds 311s *** |--> disk write = 0.020588 seconds 311s *** |--> disk read = 0.01038 seconds 311s *** |--> calc = 0.124047 seconds 311s *** Disk write bandwidth = 920.684263037783 MB/s 311s *** Disk read bandwidth = 1826.3991398159 MB/s 311s *** Minimum energy = -109.151042624476 311s *** Maximum discarded weight = 0 311s ****************************************************************** 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (0, 1) is -109.151042624476 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (1, 2) is -109.151042624476 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (2, 3) is -109.151042624476 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (3, 4) is -109.151042624476 311s Stats: nIt(DAVIDSON) = 1 311s Energy at sites (4, 5) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (5, 6) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (6, 7) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (7, 8) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (8, 9) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (9, 10) is -109.151042624476 312s ****************************************************************** 312s *** Information on right sweep 0 of instruction 0: 312s *** Elapsed wall time = 0.438658 seconds 312s *** |--> S.join = 0.001746 seconds 312s *** |--> S.solve = 0.25759 seconds 312s *** |--> S.split = 0.007613 seconds 312s *** |--> Tensor update = 0.171251 seconds 312s *** |--> create = 0.025324 seconds 312s *** |--> destroy = 0.001815 seconds 312s *** |--> disk write = 0.020633 seconds 312s *** |--> disk read = 0.011151 seconds 312s *** |--> calc = 0.112281 seconds 312s *** Disk write bandwidth = 918.820485207631 MB/s 312s *** Disk read bandwidth = 1699.85181664621 MB/s 312s *** Minimum energy = -109.151042624476 312s *** Maximum discarded weight = 0 312s *** Energy difference with respect to previous leftright sweep = 109.151042624476 312s ****************************************************************** 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (10, 11) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (9, 10) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (8, 9) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (7, 8) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (6, 7) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (5, 6) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (4, 5) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (3, 4) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (2, 3) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (1, 2) is -109.151042624476 312s ****************************************************************** 312s *** Information on left sweep 1 of instruction 0: 312s *** Elapsed wall time = 0.451985 seconds 312s *** |--> S.join = 0.001645 seconds 312s *** |--> S.solve = 0.257523 seconds 312s *** |--> S.split = 0.007751 seconds 312s *** |--> Tensor update = 0.18462 seconds 312s *** |--> create = 0.025109 seconds 312s *** |--> destroy = 0.001862 seconds 312s *** |--> disk write = 0.020974 seconds 312s *** |--> disk read = 0.01037 seconds 312s *** |--> calc = 0.126265 seconds 312s *** Disk write bandwidth = 903.740231115756 MB/s 312s *** Disk read bandwidth = 1828.16037331621 MB/s 312s *** Minimum energy = -109.151042624476 312s *** Maximum discarded weight = 0 312s ****************************************************************** 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (0, 1) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (1, 2) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (2, 3) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (3, 4) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (4, 5) is -109.151042624476 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (5, 6) is -109.151042624476 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (6, 7) is -109.151042624476 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (7, 8) is -109.151042624476 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (8, 9) is -109.151042624476 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (9, 10) is -109.151042624476 313s ****************************************************************** 313s *** Information on right sweep 1 of instruction 0: 313s *** Elapsed wall time = 0.437782 seconds 313s *** |--> S.join = 0.001685 seconds 313s *** |--> S.solve = 0.256889 seconds 313s *** |--> S.split = 0.007409 seconds 313s *** |--> Tensor update = 0.171245 seconds 313s *** |--> create = 0.025179 seconds 313s *** |--> destroy = 0.001826 seconds 313s *** |--> disk write = 0.021051 seconds 313s *** |--> disk read = 0.010951 seconds 313s *** |--> calc = 0.112206 seconds 313s *** Disk write bandwidth = 900.575890517746 MB/s 313s *** Disk read bandwidth = 1730.89650328024 MB/s 313s *** Minimum energy = -109.151042624476 313s *** Maximum discarded weight = 0 313s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 313s ****************************************************************** 313s *** Information on completed instruction 0: 313s *** The reduced virtual dimension DSU(2) = 500 313s *** The total number of reduced MPS variables = 42088 313s *** Minimum energy encountered during all instructions = -109.151042624476 313s *** Minimum energy encountered during the last sweep = -109.151042624476 313s *** Maximum discarded weight during the last sweep = 0 313s ****************************************************************** 313s Stats: nIt(DAVIDSON) = 6 313s Energy at sites (10, 11) is -109.151042624482 313s Stats: nIt(DAVIDSON) = 9 313s Energy at sites (9, 10) is -109.151042624489 313s Stats: nIt(DAVIDSON) = 9 313s Energy at sites (8, 9) is -109.15104262449 313s Stats: nIt(DAVIDSON) = 11 313s Energy at sites (7, 8) is -109.151042624491 313s Stats: nIt(DAVIDSON) = 15 313s Energy at sites (6, 7) is -109.151042624494 315s Stats: nIt(DAVIDSON) = 16 315s Energy at sites (5, 6) is -109.1510426245 315s Stats: nIt(DAVIDSON) = 9 315s Energy at sites (4, 5) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (3, 4) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (2, 3) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (1, 2) is -109.151042624501 316s ****************************************************************** 316s *** Information on left sweep 0 of instruction 1: 316s *** Elapsed wall time = 3.023251 seconds 316s *** |--> S.join = 0.001709 seconds 316s *** |--> S.solve = 2.830175 seconds 316s *** |--> S.split = 0.007645 seconds 316s *** |--> Tensor update = 0.183073 seconds 316s *** |--> create = 0.025206 seconds 316s *** |--> destroy = 0.001897 seconds 316s *** |--> disk write = 0.02129 seconds 316s *** |--> disk read = 0.011004 seconds 316s *** |--> calc = 0.123641 seconds 316s *** Disk write bandwidth = 890.326331959694 MB/s 316s *** Disk read bandwidth = 1722.83015915022 MB/s 316s *** Minimum energy = -109.151042624501 316s *** Maximum discarded weight = 0 316s ****************************************************************** 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (0, 1) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (1, 2) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (2, 3) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (3, 4) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (4, 5) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (5, 6) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (6, 7) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (7, 8) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (8, 9) is -109.151042624501 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (9, 10) is -109.151042624501 316s ****************************************************************** 316s *** Information on right sweep 0 of instruction 1: 316s *** Elapsed wall time = 0.436571 seconds 316s *** |--> S.join = 0.001685 seconds 316s *** |--> S.solve = 0.255587 seconds 316s *** |--> S.split = 0.007725 seconds 316s *** |--> Tensor update = 0.170786 seconds 316s *** |--> create = 0.025261 seconds 316s *** |--> destroy = 0.001842 seconds 316s *** |--> disk write = 0.020778 seconds 316s *** |--> disk read = 0.010791 seconds 316s *** |--> calc = 0.112086 seconds 316s *** Disk write bandwidth = 912.408464303064 MB/s 316s *** Disk read bandwidth = 1756.56080135501 MB/s 316s *** Minimum energy = -109.151042624501 316s *** Maximum discarded weight = 0 316s *** Energy difference with respect to previous leftright sweep = 2.49258391704643e-11 316s ****************************************************************** 316s *** Information on completed instruction 1: 316s *** The reduced virtual dimension DSU(2) = 1000 316s *** The total number of reduced MPS variables = 42088 316s *** Minimum energy encountered during all instructions = -109.151042624501 316s *** Minimum energy encountered during the last sweep = -109.151042624501 316s *** Maximum discarded weight during the last sweep = 0 316s ****************************************************************** 316s ******************************************** 316s *** 2-RDM and Correlations calculation *** 316s ******************************************** 316s N(N-1) = 90 316s Double trace of DMRG 2-RDM = 90 316s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 316s NOON of irrep Ag = [ 1.98870782892855 , 1.97534498486346 , 0.00984781956476653 , 0.0047349328869118 ]. 316s NOON of irrep B2g = [ 0.0697543096211899 ]. 316s NOON of irrep B3g = [ 0.0697543096215498 ]. 316s NOON of irrep B1u = [ 1.9777502311761 , 0.0233165020521311 , 0.0072134978920418 , 0.00160000350595448 ]. 316s NOON of irrep B2u = [ 1.93598778994332 ]. 316s NOON of irrep B3u = [ 1.93598778994402 ]. 317s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629740065 , 1.33875975828372 , 1.37979266035806 , 1.204246660104 , 0.251370268447131 , 0.251370268448035 , 1.04227641950064 , 1.36623151241693 , 1.27402408072651 , 0.225833725192018 , 0.240083457733956 , 0.240083457732362 ]. 317s Idistance(0) = 8.93656918205375 317s Idistance(1) = 11.6738749220803 317s Idistance(2) = 19.848449664994 317s *************************************************** 317s *** Timing information 2-RDM and Correlations *** 317s *************************************************** 317s *** Elapsed wall time = 0.540335 seconds 317s *** |--> MPS gauge change = 0.004704 seconds 317s *** |--> Diagram calc = 0.123463 seconds 317s *** |--> Tensor update = 0.41077 seconds 317s *** |--> create = 0.05546 seconds 317s *** |--> destroy = 0.00559400000000001 seconds 317s *** |--> disk write = 0.046 seconds 317s *** |--> disk read = 0.025738 seconds 317s *** |--> calc = 0.27779 seconds 317s *** Disk write bandwidth = 824.716650921365 MB/s 317s *** Disk read bandwidth = 1473.96712807455 MB/s 317s *************************************************** 317s Info on DMRG::operators rm call to system: 0 317s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431794952036 317s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 317s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331989924288 317s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 317s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.46519517957844e-13 317s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 317s 317s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 317s Copyright (C) 2013-2021 Sebastian Wouters 317s 317s This program is free software; you can redistribute it and/or modify 317s it under the terms of the GNU General Public License as published by 317s the Free Software Foundation; either version 2 of the License, or 317s (at your option) any later version. 317s 317s This program is distributed in the hope that it will be useful, 317s but WITHOUT ANY WARRANTY; without even the implied warranty of 317s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 317s GNU General Public License for more details. 317s 317s You should have received a copy of the GNU General Public License along 317s with this program; if not, write to the Free Software Foundation, Inc., 317s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 317s 317s Stats: nIt(DAVIDSON) = 8 317s Energy at sites (10, 11) is -101.129494703237 317s Stats: nIt(DAVIDSON) = 14 317s Energy at sites (9, 10) is -101.765284618094 317s Stats: nIt(DAVIDSON) = 17 317s Energy at sites (8, 9) is -103.353932907153 317s Stats: nIt(DAVIDSON) = 19 317s Energy at sites (7, 8) is -105.069516640304 317s Stats: nIt(DAVIDSON) = 30 317s Energy at sites (6, 7) is -107.40013420268 321s Stats: nIt(DAVIDSON) = 38 321s Energy at sites (5, 6) is -109.15103756263 322s Stats: nIt(DAVIDSON) = 10 322s Energy at sites (4, 5) is -109.151043410426 322s Stats: nIt(DAVIDSON) = 1 322s Energy at sites (3, 4) is -109.151043410426 322s Stats: nIt(DAVIDSON) = 1 322s Energy at sites (2, 3) is -109.151043410426 322s Stats: nIt(DAVIDSON) = 1 322s Energy at sites (1, 2) is -109.151043410426 322s ****************************************************************** 322s *** Information on left sweep 0 of instruction 0: 322s *** Elapsed wall time = 5.748219 seconds 322s *** |--> S.join = 0.001734 seconds 322s *** |--> S.solve = 5.553488 seconds 322s *** |--> S.split = 0.00768 seconds 322s *** |--> Tensor update = 0.18462 seconds 322s *** |--> create = 0.025415 seconds 322s *** |--> destroy = 0.001857 seconds 322s *** |--> disk write = 0.022352 seconds 322s *** |--> disk read = 0.010913 seconds 322s *** |--> calc = 0.124046 seconds 322s *** Disk write bandwidth = 848.024678213219 MB/s 322s *** Disk read bandwidth = 1737.19628619894 MB/s 322s *** Minimum energy = -109.151043410426 322s *** Maximum discarded weight = 0 322s ****************************************************************** 322s Stats: nIt(DAVIDSON) = 1 322s Energy at sites (0, 1) is -109.151043410426 322s Stats: nIt(DAVIDSON) = 1 322s Energy at sites (1, 2) is -109.151043410426 322s Stats: nIt(DAVIDSON) = 1 322s Energy at sites (2, 3) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (3, 4) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (4, 5) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (5, 6) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (6, 7) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (7, 8) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (8, 9) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (9, 10) is -109.151043410426 323s ****************************************************************** 323s *** Information on right sweep 0 of instruction 0: 323s *** Elapsed wall time = 0.440669 seconds 323s *** |--> S.join = 0.001641 seconds 323s *** |--> S.solve = 0.257893 seconds 323s *** |--> S.split = 0.007757 seconds 323s *** |--> Tensor update = 0.172668 seconds 323s *** |--> create = 0.025696 seconds 323s *** |--> destroy = 0.001999 seconds 323s *** |--> disk write = 0.021479 seconds 323s *** |--> disk read = 0.011281 seconds 323s *** |--> calc = 0.112178 seconds 323s *** Disk write bandwidth = 882.630619269475 MB/s 323s *** Disk read bandwidth = 1680.26306244321 MB/s 323s *** Minimum energy = -109.151043410426 323s *** Maximum discarded weight = 0 323s *** Energy difference with respect to previous leftright sweep = 109.151043410426 323s ****************************************************************** 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (10, 11) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (9, 10) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (8, 9) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (7, 8) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (6, 7) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (5, 6) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (4, 5) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (3, 4) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (2, 3) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (1, 2) is -109.151043410426 323s ****************************************************************** 323s *** Information on left sweep 1 of instruction 0: 323s *** Elapsed wall time = 0.453472 seconds 323s *** |--> S.join = 0.001744 seconds 323s *** |--> S.solve = 0.259576 seconds 323s *** |--> S.split = 0.007678 seconds 323s *** |--> Tensor update = 0.184096 seconds 323s *** |--> create = 0.025483 seconds 323s *** |--> destroy = 0.001855 seconds 323s *** |--> disk write = 0.021762 seconds 323s *** |--> disk read = 0.011149 seconds 323s *** |--> calc = 0.123807 seconds 323s *** Disk write bandwidth = 871.015881234348 MB/s 323s *** Disk read bandwidth = 1700.42363183147 MB/s 323s *** Minimum energy = -109.151043410426 323s *** Maximum discarded weight = 0 323s ****************************************************************** 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (0, 1) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (1, 2) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (2, 3) is -109.151043410426 323s Stats: nIt(DAVIDSON) = 1 323s Energy at sites (3, 4) is -109.151043410426 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (4, 5) is -109.151043410426 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (5, 6) is -109.151043410426 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (6, 7) is -109.151043410426 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (7, 8) is -109.151043410426 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (8, 9) is -109.151043410426 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (9, 10) is -109.151043410426 324s ****************************************************************** 324s *** Information on right sweep 1 of instruction 0: 324s *** Elapsed wall time = 0.442489 seconds 324s *** |--> S.join = 0.001713 seconds 324s *** |--> S.solve = 0.259135 seconds 324s *** |--> S.split = 0.007789 seconds 324s *** |--> Tensor update = 0.173273 seconds 324s *** |--> create = 0.025498 seconds 324s *** |--> destroy = 0.00191 seconds 324s *** |--> disk write = 0.021728 seconds 324s *** |--> disk read = 0.011773 seconds 324s *** |--> calc = 0.112308 seconds 324s *** Disk write bandwidth = 872.515789363451 MB/s 324s *** Disk read bandwidth = 1610.04396563509 MB/s 324s *** Minimum energy = -109.151043410426 324s *** Maximum discarded weight = 0 324s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 324s ****************************************************************** 324s *** Information on completed instruction 0: 324s *** The reduced virtual dimension DSU(2) = 500 324s *** The total number of reduced MPS variables = 42088 324s *** Minimum energy encountered during all instructions = -109.151043410426 324s *** Minimum energy encountered during the last sweep = -109.151043410426 324s *** Maximum discarded weight during the last sweep = 0 324s ****************************************************************** 324s Stats: nIt(DAVIDSON) = 6 324s Energy at sites (10, 11) is -109.15104341043 324s Stats: nIt(DAVIDSON) = 8 324s Energy at sites (9, 10) is -109.151043410436 324s Stats: nIt(DAVIDSON) = 9 324s Energy at sites (8, 9) is -109.151043410437 324s Stats: nIt(DAVIDSON) = 10 324s Energy at sites (7, 8) is -109.151043410438 324s Stats: nIt(DAVIDSON) = 14 324s Energy at sites (6, 7) is -109.151043410441 326s Stats: nIt(DAVIDSON) = 16 326s Energy at sites (5, 6) is -109.151043410446 327s Stats: nIt(DAVIDSON) = 9 327s Energy at sites (4, 5) is -109.151043410446 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (3, 4) is -109.151043410447 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (2, 3) is -109.151043410446 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (1, 2) is -109.151043410446 327s ****************************************************************** 327s *** Information on left sweep 0 of instruction 1: 327s *** Elapsed wall time = 3.003386 seconds 327s *** |--> S.join = 0.001681 seconds 327s *** |--> S.solve = 2.807889 seconds 327s *** |--> S.split = 0.007542 seconds 327s *** |--> Tensor update = 0.185689 seconds 327s *** |--> create = 0.0257 seconds 327s *** |--> destroy = 0.002086 seconds 327s *** |--> disk write = 0.022908 seconds 327s *** |--> disk read = 0.011098 seconds 327s *** |--> calc = 0.123849 seconds 327s *** Disk write bandwidth = 827.442273765579 MB/s 327s *** Disk read bandwidth = 1708.2377970165 MB/s 327s *** Minimum energy = -109.151043410447 327s *** Maximum discarded weight = 0 327s ****************************************************************** 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (0, 1) is -109.151043410446 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (1, 2) is -109.151043410446 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (2, 3) is -109.151043410446 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (3, 4) is -109.151043410446 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (4, 5) is -109.151043410446 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (5, 6) is -109.151043410447 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (6, 7) is -109.151043410447 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (7, 8) is -109.151043410447 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (8, 9) is -109.151043410446 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (9, 10) is -109.151043410447 327s ****************************************************************** 327s *** Information on right sweep 0 of instruction 1: 327s *** Elapsed wall time = 0.443137 seconds 327s *** |--> S.join = 0.001717 seconds 327s *** |--> S.solve = 0.259345 seconds 327s *** |--> S.split = 0.00766 seconds 327s *** |--> Tensor update = 0.17386 seconds 327s *** |--> create = 0.025553 seconds 327s *** |--> destroy = 0.001879 seconds 327s *** |--> disk write = 0.02227 seconds 327s *** |--> disk read = 0.011741 seconds 327s *** |--> calc = 0.112374 seconds 327s *** Disk write bandwidth = 851.280784521287 MB/s 327s *** Disk read bandwidth = 1614.43212736751 MB/s 327s *** Minimum energy = -109.151043410447 327s *** Maximum discarded weight = 0 327s *** Energy difference with respect to previous leftright sweep = 2.05204742087517e-11 327s ****************************************************************** 327s *** Information on completed instruction 1: 327s *** The reduced virtual dimension DSU(2) = 1000 327s *** The total number of reduced MPS variables = 42088 327s *** Minimum energy encountered during all instructions = -109.151043410447 327s *** Minimum energy encountered during the last sweep = -109.151043410447 327s *** Maximum discarded weight during the last sweep = 0 327s ****************************************************************** 327s ******************************************** 327s *** 2-RDM and Correlations calculation *** 327s ******************************************** 328s N(N-1) = 90 328s Double trace of DMRG 2-RDM = 90.0000000000001 328s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 328s NOON of irrep Ag = [ 1.98870993934606 , 1.97535639881496 , 0.00984658522967539 , 0.00471479202191497 ]. 328s NOON of irrep B2g = [ 0.069752337393921 ]. 328s NOON of irrep B3g = [ 0.0697523373936326 ]. 328s NOON of irrep B1u = [ 1.97775815302044 , 0.0233194557794319 , 0.00720915368203927 , 0.00159949148612803 ]. 328s NOON of irrep B2u = [ 1.93599067791599 ]. 328s NOON of irrep B3u = [ 1.93599067791582 ]. 328s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252970009 , 1.33875135445424 , 1.37978878236003 , 1.2042272244876 , 0.251359552855623 , 0.251359552855616 , 1.04224606515672 , 1.36623478651564 , 1.27403575332791 , 0.225831231516532 , 0.240070983619529 , 0.240070983619345 ]. 328s Idistance(0) = 8.93659280529309 328s Idistance(1) = 11.6738882243451 328s Idistance(2) = 19.8479652324168 328s *************************************************** 328s *** Timing information 2-RDM and Correlations *** 328s *************************************************** 328s *** Elapsed wall time = 0.539772 seconds 328s *** |--> MPS gauge change = 0.003494 seconds 328s *** |--> Diagram calc = 0.124327 seconds 328s *** |--> Tensor update = 0.410496 seconds 328s *** |--> create = 0.055762 seconds 328s *** |--> destroy = 0.00520200000000001 seconds 328s *** |--> disk write = 0.046418 seconds 328s *** |--> disk read = 0.025843 seconds 328s *** |--> calc = 0.277086 seconds 328s *** Disk write bandwidth = 817.289972475824 MB/s 328s *** Disk read bandwidth = 1467.97840585005 MB/s 328s *************************************************** 328s Info on DMRG::operators rm call to system: 0 328s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352549813312 328s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 328s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967675978 328s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 328s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.4330886361874e-13 328s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46246972369831 -0.462469723698308 328s 328s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 328s Copyright (C) 2013-2021 Sebastian Wouters 328s 328s This program is free software; you can redistribute it and/or modify 328s it under the terms of the GNU General Public License as published by 328s the Free Software Foundation; either version 2 of the License, or 328s (at your option) any later version. 328s 328s This program is distributed in the hope that it will be useful, 328s but WITHOUT ANY WARRANTY; without even the implied warranty of 328s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 328s GNU General Public License for more details. 328s 328s You should have received a copy of the GNU General Public License along 328s with this program; if not, write to the Free Software Foundation, Inc., 328s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 328s 328s Stats: nIt(DAVIDSON) = 8 328s Energy at sites (10, 11) is -101.297451909921 328s Stats: nIt(DAVIDSON) = 13 328s Energy at sites (9, 10) is -102.151142556403 328s Stats: nIt(DAVIDSON) = 19 328s Energy at sites (8, 9) is -103.143129900413 328s Stats: nIt(DAVIDSON) = 19 328s Energy at sites (7, 8) is -105.351580130346 329s Stats: nIt(DAVIDSON) = 27 329s Energy at sites (6, 7) is -107.559842822478 332s Stats: nIt(DAVIDSON) = 36 332s Energy at sites (5, 6) is -109.151034803964 333s Stats: nIt(DAVIDSON) = 11 333s Energy at sites (4, 5) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (3, 4) is -109.151043507913 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (2, 3) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (1, 2) is -109.151043507913 334s ****************************************************************** 334s *** Information on left sweep 0 of instruction 0: 334s *** Elapsed wall time = 5.63742 seconds 334s *** |--> S.join = 0.001703 seconds 334s *** |--> S.solve = 5.440193 seconds 334s *** |--> S.split = 0.007757 seconds 334s *** |--> Tensor update = 0.187005 seconds 334s *** |--> create = 0.025455 seconds 334s *** |--> destroy = 0.002082 seconds 334s *** |--> disk write = 0.022818 seconds 334s *** |--> disk read = 0.011924 seconds 334s *** |--> calc = 0.124688 seconds 334s *** Disk write bandwidth = 830.705916707068 MB/s 334s *** Disk read bandwidth = 1589.90465207054 MB/s 334s *** Minimum energy = -109.151043507914 334s *** Maximum discarded weight = 0 334s ****************************************************************** 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (0, 1) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (1, 2) is -109.151043507913 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (2, 3) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (3, 4) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (4, 5) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (5, 6) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (6, 7) is -109.151043507913 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (7, 8) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (8, 9) is -109.151043507913 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (9, 10) is -109.151043507914 334s ****************************************************************** 334s *** Information on right sweep 0 of instruction 0: 334s *** Elapsed wall time = 0.439727 seconds 334s *** |--> S.join = 0.001638 seconds 334s *** |--> S.solve = 0.256522 seconds 334s *** |--> S.split = 0.00753 seconds 334s *** |--> Tensor update = 0.173197 seconds 334s *** |--> create = 0.025781 seconds 334s *** |--> destroy = 0.002028 seconds 334s *** |--> disk write = 0.021979 seconds 334s *** |--> disk read = 0.011313 seconds 334s *** |--> calc = 0.112063 seconds 334s *** Disk write bandwidth = 862.551666194507 MB/s 334s *** Disk read bandwidth = 1675.51026318588 MB/s 334s *** Minimum energy = -109.151043507914 334s *** Maximum discarded weight = 0 334s *** Energy difference with respect to previous leftright sweep = 109.151043507914 334s ****************************************************************** 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (10, 11) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (9, 10) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (8, 9) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (7, 8) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (6, 7) is -109.151043507913 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (5, 6) is -109.151043507913 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (4, 5) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (3, 4) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (2, 3) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (1, 2) is -109.151043507914 334s ****************************************************************** 334s *** Information on left sweep 1 of instruction 0: 334s *** Elapsed wall time = 0.45142 seconds 334s *** |--> S.join = 0.001688 seconds 334s *** |--> S.solve = 0.257103 seconds 334s *** |--> S.split = 0.007699 seconds 334s *** |--> Tensor update = 0.184409 seconds 334s *** |--> create = 0.025201 seconds 334s *** |--> destroy = 0.001869 seconds 334s *** |--> disk write = 0.022079 seconds 334s *** |--> disk read = 0.011175 seconds 334s *** |--> calc = 0.124052 seconds 334s *** Disk write bandwidth = 858.510240836173 MB/s 334s *** Disk read bandwidth = 1696.46738892967 MB/s 334s *** Minimum energy = -109.151043507914 334s *** Maximum discarded weight = 0 334s ****************************************************************** 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (0, 1) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (1, 2) is -109.151043507914 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (2, 3) is -109.151043507914 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (3, 4) is -109.151043507914 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (4, 5) is -109.151043507914 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (5, 6) is -109.151043507913 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (6, 7) is -109.151043507913 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (7, 8) is -109.151043507914 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (8, 9) is -109.151043507913 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (9, 10) is -109.151043507913 335s ****************************************************************** 335s *** Information on right sweep 1 of instruction 0: 335s *** Elapsed wall time = 0.438775 seconds 335s *** |--> S.join = 0.001609 seconds 335s *** |--> S.solve = 0.256873 seconds 335s *** |--> S.split = 0.007566 seconds 335s *** |--> Tensor update = 0.171996 seconds 335s *** |--> create = 0.025426 seconds 335s *** |--> destroy = 0.001909 seconds 335s *** |--> disk write = 0.021128 seconds 335s *** |--> disk read = 0.011115 seconds 335s *** |--> calc = 0.112384 seconds 335s *** Disk write bandwidth = 897.293784139013 MB/s 335s *** Disk read bandwidth = 1705.35740957462 MB/s 335s *** Minimum energy = -109.151043507914 335s *** Maximum discarded weight = 0 335s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 335s ****************************************************************** 335s *** Information on completed instruction 0: 335s *** The reduced virtual dimension DSU(2) = 500 335s *** The total number of reduced MPS variables = 42088 335s *** Minimum energy encountered during all instructions = -109.151043507914 335s *** Minimum energy encountered during the last sweep = -109.151043507914 335s *** Maximum discarded weight during the last sweep = 0 335s ****************************************************************** 335s Stats: nIt(DAVIDSON) = 6 335s Energy at sites (10, 11) is -109.151043507916 335s Stats: nIt(DAVIDSON) = 8 335s Energy at sites (9, 10) is -109.151043507918 335s Stats: nIt(DAVIDSON) = 9 335s Energy at sites (8, 9) is -109.151043507919 335s Stats: nIt(DAVIDSON) = 11 335s Energy at sites (7, 8) is -109.15104350792 335s Stats: nIt(DAVIDSON) = 15 335s Energy at sites (6, 7) is -109.151043507923 337s Stats: nIt(DAVIDSON) = 15 337s Energy at sites (5, 6) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 8 338s Energy at sites (4, 5) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (3, 4) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (2, 3) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (1, 2) is -109.151043507926 338s ****************************************************************** 338s *** Information on left sweep 0 of instruction 1: 338s *** Elapsed wall time = 2.821613 seconds 338s *** |--> S.join = 0.001615 seconds 338s *** |--> S.solve = 2.626556 seconds 338s *** |--> S.split = 0.007572 seconds 338s *** |--> Tensor update = 0.185111 seconds 338s *** |--> create = 0.025423 seconds 338s *** |--> destroy = 0.002097 seconds 338s *** |--> disk write = 0.022152 seconds 338s *** |--> disk read = 0.01117 seconds 338s *** |--> calc = 0.124229 seconds 338s *** Disk write bandwidth = 855.681094592898 MB/s 338s *** Disk read bandwidth = 1697.22677451111 MB/s 338s *** Minimum energy = -109.151043507926 338s *** Maximum discarded weight = 0 338s ****************************************************************** 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (0, 1) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (1, 2) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (2, 3) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (3, 4) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (4, 5) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (5, 6) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (6, 7) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (7, 8) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (8, 9) is -109.151043507926 338s Stats: nIt(DAVIDSON) = 1 338s Energy at sites (9, 10) is -109.151043507926 338s ****************************************************************** 338s *** Information on right sweep 0 of instruction 1: 338s *** Elapsed wall time = 0.438326 seconds 338s *** |--> S.join = 0.00167 seconds 338s *** |--> S.solve = 0.256147 seconds 338s *** |--> S.split = 0.007562 seconds 338s *** |--> Tensor update = 0.172205 seconds 338s *** |--> create = 0.02558 seconds 338s *** |--> destroy = 0.00202 seconds 338s *** |--> disk write = 0.021248 seconds 338s *** |--> disk read = 0.011225 seconds 338s *** |--> calc = 0.112096 seconds 338s *** Disk write bandwidth = 892.226236412324 MB/s 338s *** Disk read bandwidth = 1688.64566658547 MB/s 338s *** Minimum energy = -109.151043507926 338s *** Maximum discarded weight = 0 338s *** Energy difference with respect to previous leftright sweep = 1.26192389870994e-11 338s ****************************************************************** 338s *** Information on completed instruction 1: 338s *** The reduced virtual dimension DSU(2) = 1000 338s *** The total number of reduced MPS variables = 42088 338s *** Minimum energy encountered during all instructions = -109.151043507926 338s *** Minimum energy encountered during the last sweep = -109.151043507926 338s *** Maximum discarded weight during the last sweep = 0 338s ****************************************************************** 338s ******************************************** 338s *** 2-RDM and Correlations calculation *** 338s ******************************************** 338s N(N-1) = 90 338s Double trace of DMRG 2-RDM = 90.0000000000001 338s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507926 338s NOON of irrep Ag = [ 1.98871065815796 , 1.9753618417973 , 0.00984594655385649 , 0.00470488718232699 ]. 338s NOON of irrep B2g = [ 0.0697521687801787 ]. 338s NOON of irrep B3g = [ 0.0697521687764065 ]. 338s NOON of irrep B1u = [ 1.9777616733872 , 0.023321061490692 , 0.00720720300153981 , 0.00159952875738333 ]. 338s NOON of irrep B2u = [ 1.93599143105921 ]. 338s NOON of irrep B3u = [ 1.93599143105596 ]. 339s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463551469125 , 1.33874728964408 , 1.37978707522523 , 1.20421775632575 , 0.251356532112656 , 0.251356532105572 , 1.04223029669408 , 1.36623614424548 , 1.27404267536462 , 0.225830088762755 , 0.24006686804773 , 0.240066868054052 ]. 339s Idistance(0) = 8.93660228241125 339s Idistance(1) = 11.6738932221546 339s Idistance(2) = 19.8477416800581 339s *************************************************** 339s *** Timing information 2-RDM and Correlations *** 339s *************************************************** 339s *** Elapsed wall time = 0.536693 seconds 339s *** |--> MPS gauge change = 0.003402 seconds 339s *** |--> Diagram calc = 0.122892 seconds 339s *** |--> Tensor update = 0.408745 seconds 339s *** |--> create = 0.055388 seconds 339s *** |--> destroy = 0.00561300000000001 seconds 339s *** |--> disk write = 0.044946 seconds 339s *** |--> disk read = 0.024641 seconds 339s *** |--> calc = 0.277961 seconds 339s *** Disk write bandwidth = 844.056555475077 MB/s 339s *** Disk read bandwidth = 1539.58710857444 MB/s 339s *************************************************** 339s Info on DMRG::operators rm call to system: 0 339s DMRGSCF::construct_gradient : Norm of the gradient = 1.49702786844749e-05 339s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 339s DMRGSCF::augmentedHessianNR : Norm of the update = 6.7192117182463e-05 339s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 339s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.42598402470437e-13 339s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15608085136703 -0.218728027680454 0.0626471763134192 339s 339s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 339s Copyright (C) 2013-2021 Sebastian Wouters 339s 339s This program is free software; you can redistribute it and/or modify 339s it under the terms of the GNU General Public License as published by 339s the Free Software Foundation; either version 2 of the License, or 339s (at your option) any later version. 339s 339s This program is distributed in the hope that it will be useful, 339s but WITHOUT ANY WARRANTY; without even the implied warranty of 339s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 339s GNU General Public License for more details. 339s 339s You should have received a copy of the GNU General Public License along 339s with this program; if not, write to the Free Software Foundation, Inc., 339s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 339s 339s Stats: nIt(DAVIDSON) = 8 339s Energy at sites (10, 11) is -101.571957071493 339s Stats: nIt(DAVIDSON) = 13 339s Energy at sites (9, 10) is -101.98491488319 339s Stats: nIt(DAVIDSON) = 17 339s Energy at sites (8, 9) is -103.136303480768 339s Stats: nIt(DAVIDSON) = 18 339s Energy at sites (7, 8) is -104.974104671796 340s Stats: nIt(DAVIDSON) = 29 340s Energy at sites (6, 7) is -107.524807776462 343s Stats: nIt(DAVIDSON) = 36 343s Energy at sites (5, 6) is -109.151033290133 344s Stats: nIt(DAVIDSON) = 11 344s Energy at sites (4, 5) is -109.151043508005 344s Stats: nIt(DAVIDSON) = 1 344s Energy at sites (3, 4) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (2, 3) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (1, 2) is -109.151043508005 345s ****************************************************************** 345s *** Information on left sweep 0 of instruction 0: 345s *** Elapsed wall time = 5.640085 seconds 345s *** |--> S.join = 0.00166 seconds 345s *** |--> S.solve = 5.446688 seconds 345s *** |--> S.split = 0.007745 seconds 345s *** |--> Tensor update = 0.18352 seconds 345s *** |--> create = 0.025282 seconds 345s *** |--> destroy = 0.001847 seconds 345s *** |--> disk write = 0.022032 seconds 345s *** |--> disk read = 0.010681 seconds 345s *** |--> calc = 0.123638 seconds 345s *** Disk write bandwidth = 860.341667003535 MB/s 345s *** Disk read bandwidth = 1774.92960128163 MB/s 345s *** Minimum energy = -109.151043508005 345s *** Maximum discarded weight = 0 345s ****************************************************************** 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (0, 1) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (1, 2) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (2, 3) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (3, 4) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (4, 5) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (5, 6) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (6, 7) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (7, 8) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (8, 9) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (9, 10) is -109.151043508005 345s ****************************************************************** 345s *** Information on right sweep 0 of instruction 0: 345s *** Elapsed wall time = 0.437834 seconds 345s *** |--> S.join = 0.001679 seconds 345s *** |--> S.solve = 0.255804 seconds 345s *** |--> S.split = 0.007863 seconds 345s *** |--> Tensor update = 0.172087 seconds 345s *** |--> create = 0.025581 seconds 345s *** |--> destroy = 0.001901 seconds 345s *** |--> disk write = 0.021418 seconds 345s *** |--> disk read = 0.011213 seconds 345s *** |--> calc = 0.111938 seconds 345s *** Disk write bandwidth = 885.144414571345 MB/s 345s *** Disk read bandwidth = 1690.45283219672 MB/s 345s *** Minimum energy = -109.151043508005 345s *** Maximum discarded weight = 0 345s *** Energy difference with respect to previous leftright sweep = 109.151043508005 345s ****************************************************************** 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (10, 11) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (9, 10) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (8, 9) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (7, 8) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (6, 7) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (5, 6) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (4, 5) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (3, 4) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (2, 3) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (1, 2) is -109.151043508005 345s ****************************************************************** 345s *** Information on left sweep 1 of instruction 0: 345s *** Elapsed wall time = 0.453373 seconds 345s *** |--> S.join = 0.001629 seconds 345s *** |--> S.solve = 0.259492 seconds 345s *** |--> S.split = 0.007575 seconds 345s *** |--> Tensor update = 0.184261 seconds 345s *** |--> create = 0.025352 seconds 345s *** |--> destroy = 0.00192 seconds 345s *** |--> disk write = 0.022023 seconds 345s *** |--> disk read = 0.010922 seconds 345s *** |--> calc = 0.124014 seconds 345s *** Disk write bandwidth = 860.693257386454 MB/s 345s *** Disk read bandwidth = 1735.76479319622 MB/s 345s *** Minimum energy = -109.151043508005 345s *** Maximum discarded weight = 0 345s ****************************************************************** 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (0, 1) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (1, 2) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (2, 3) is -109.151043508005 345s Stats: nIt(DAVIDSON) = 1 345s Energy at sites (3, 4) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (4, 5) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (5, 6) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (6, 7) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (7, 8) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (8, 9) is -109.151043508005 346s Stats: nIt(DAVIDSON) = 1 346s Energy at sites (9, 10) is -109.151043508005 346s ****************************************************************** 346s *** Information on right sweep 1 of instruction 0: 346s *** Elapsed wall time = 0.444944 seconds 346s *** |--> S.join = 0.001625 seconds 346s *** |--> S.solve = 0.257024 seconds 346s *** |--> S.split = 0.007672 seconds 346s *** |--> Tensor update = 0.17822 seconds 346s *** |--> create = 0.025739 seconds 346s *** |--> destroy = 0.002385 seconds 346s *** |--> disk write = 0.021794 seconds 346s *** |--> disk read = 0.011819 seconds 346s *** |--> calc = 0.116447 seconds 346s *** Disk write bandwidth = 869.873500563874 MB/s 346s *** Disk read bandwidth = 1603.77761294711 MB/s 346s *** Minimum energy = -109.151043508005 346s *** Maximum discarded weight = 0 346s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 346s ****************************************************************** 346s *** Information on completed instruction 0: 346s *** The reduced virtual dimension DSU(2) = 500 346s *** The total number of reduced MPS variables = 42088 346s *** Minimum energy encountered during all instructions = -109.151043508005 346s *** Minimum energy encountered during the last sweep = -109.151043508005 346s *** Maximum discarded weight during the last sweep = 0 346s ****************************************************************** 346s Stats: nIt(DAVIDSON) = 6 346s Energy at sites (10, 11) is -109.151043508008 346s Stats: nIt(DAVIDSON) = 8 346s Energy at sites (9, 10) is -109.15104350801 346s Stats: nIt(DAVIDSON) = 9 346s Energy at sites (8, 9) is -109.151043508011 346s Stats: nIt(DAVIDSON) = 11 346s Energy at sites (7, 8) is -109.151043508013 346s Stats: nIt(DAVIDSON) = 15 346s Energy at sites (6, 7) is -109.151043508016 348s Stats: nIt(DAVIDSON) = 15 348s Energy at sites (5, 6) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 8 349s Energy at sites (4, 5) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (3, 4) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (2, 3) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (1, 2) is -109.15104350802 349s ****************************************************************** 349s *** Information on left sweep 0 of instruction 1: 349s *** Elapsed wall time = 2.832485 seconds 349s *** |--> S.join = 0.001645 seconds 349s *** |--> S.solve = 2.6376 seconds 349s *** |--> S.split = 0.007593 seconds 349s *** |--> Tensor update = 0.185213 seconds 349s *** |--> create = 0.025462 seconds 349s *** |--> destroy = 0.001854 seconds 349s *** |--> disk write = 0.022281 seconds 349s *** |--> disk read = 0.011356 seconds 349s *** |--> calc = 0.124221 seconds 349s *** Disk write bandwidth = 850.726969499658 MB/s 349s *** Disk read bandwidth = 1669.4278858127 MB/s 349s *** Minimum energy = -109.15104350802 349s *** Maximum discarded weight = 0 349s ****************************************************************** 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (0, 1) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (1, 2) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (2, 3) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (3, 4) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (4, 5) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (5, 6) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (6, 7) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (7, 8) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (8, 9) is -109.15104350802 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (9, 10) is -109.15104350802 349s ****************************************************************** 349s *** Information on right sweep 0 of instruction 1: 349s *** Elapsed wall time = 0.438178 seconds 349s *** |--> S.join = 0.001632 seconds 349s *** |--> S.solve = 0.257578 seconds 349s *** |--> S.split = 0.00753 seconds 349s *** |--> Tensor update = 0.171033 seconds 349s *** |--> create = 0.025526 seconds 349s *** |--> destroy = 0.001817 seconds 349s *** |--> disk write = 0.020836 seconds 349s *** |--> disk read = 0.011086 seconds 349s *** |--> calc = 0.111737 seconds 349s *** Disk write bandwidth = 909.868644235413 MB/s 349s *** Disk read bandwidth = 1709.81847442016 MB/s 349s *** Minimum energy = -109.15104350802 349s *** Maximum discarded weight = 0 349s *** Energy difference with respect to previous leftright sweep = 1.46087586472277e-11 349s ****************************************************************** 349s *** Information on completed instruction 1: 349s *** The reduced virtual dimension DSU(2) = 1000 349s *** The total number of reduced MPS variables = 42088 349s *** Minimum energy encountered during all instructions = -109.15104350802 349s *** Minimum energy encountered during the last sweep = -109.15104350802 349s *** Maximum discarded weight during the last sweep = 0 349s ****************************************************************** 349s ******************************************** 349s *** 2-RDM and Correlations calculation *** 349s ******************************************** 349s N(N-1) = 90 349s Double trace of DMRG 2-RDM = 90 349s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 349s NOON of irrep Ag = [ 1.98871063362973 , 1.97536197418214 , 0.00984591813850525 , 0.00470461477518302 ]. 349s NOON of irrep B2g = [ 0.0697523243055569 ]. 349s NOON of irrep B3g = [ 0.069752324306748 ]. 349s NOON of irrep B1u = [ 1.97776169870777 , 0.0233211319030034 , 0.00720716908529016 , 0.00159956953853483 ]. 349s NOON of irrep B2u = [ 1.93599132071327 ]. 349s NOON of irrep B3u = [ 1.93599132071428 ]. 350s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463493089057 , 1.33874719998454 , 1.37978705869564 , 1.20421745833441 , 0.25135688153317 , 0.251356881535855 , 1.04222966404685 , 1.36623614137905 , 1.27404306989922 , 0.225830081917045 , 0.240067137376795 , 0.240067137374396 ]. 350s Idistance(0) = 8.93660246910732 350s Idistance(1) = 11.6738935002325 350s Idistance(2) = 19.8477377600557 350s *************************************************** 350s *** Timing information 2-RDM and Correlations *** 350s *************************************************** 350s *** Elapsed wall time = 0.537684 seconds 350s *** |--> MPS gauge change = 0.003514 seconds 350s *** |--> Diagram calc = 0.123511 seconds 350s *** |--> Tensor update = 0.409459 seconds 350s *** |--> create = 0.055604 seconds 350s *** |--> destroy = 0.00533900000000001 seconds 350s *** |--> disk write = 0.045153 seconds 350s *** |--> disk read = 0.025041 seconds 350s *** |--> calc = 0.27812 seconds 350s *** Disk write bandwidth = 840.187051632955 MB/s 350s *** Disk read bandwidth = 1514.99404745748 MB/s 350s *************************************************** 350s Info on DMRG::operators rm call to system: 0 350s DMRGSCF::construct_gradient : Norm of the gradient = 1.75752374008558e-06 350s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 350s DMRGSCF::augmentedHessianNR : Norm of the update = 7.13138767382677e-07 350s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 350s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 4.80622236113379e-13 350s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.02918793260944 -0.0325616314077811 0.00465929603145034 -0.00128559723310661 350s 350s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 350s Copyright (C) 2013-2021 Sebastian Wouters 350s 350s This program is free software; you can redistribute it and/or modify 350s it under the terms of the GNU General Public License as published by 350s the Free Software Foundation; either version 2 of the License, or 350s (at your option) any later version. 350s 350s This program is distributed in the hope that it will be useful, 350s but WITHOUT ANY WARRANTY; without even the implied warranty of 350s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 350s GNU General Public License for more details. 350s 350s You should have received a copy of the GNU General Public License along 350s with this program; if not, write to the Free Software Foundation, Inc., 350s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 350s 350s Stats: nIt(DAVIDSON) = 7 350s Energy at sites (10, 11) is -101.900602373273 350s Stats: nIt(DAVIDSON) = 11 350s Energy at sites (9, 10) is -102.571271559803 350s Stats: nIt(DAVIDSON) = 18 350s Energy at sites (8, 9) is -103.793448761584 350s Stats: nIt(DAVIDSON) = 20 350s Energy at sites (7, 8) is -105.126901680832 350s Stats: nIt(DAVIDSON) = 25 350s Energy at sites (6, 7) is -107.709930570736 354s Stats: nIt(DAVIDSON) = 36 354s Energy at sites (5, 6) is -109.151029898784 355s Stats: nIt(DAVIDSON) = 11 355s Energy at sites (4, 5) is -109.151043508006 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (3, 4) is -109.151043508006 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (2, 3) is -109.151043508006 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (1, 2) is -109.151043508006 355s ****************************************************************** 355s *** Information on left sweep 0 of instruction 0: 355s *** Elapsed wall time = 5.532914 seconds 355s *** |--> S.join = 0.0017 seconds 355s *** |--> S.solve = 5.3402 seconds 355s *** |--> S.split = 0.007746 seconds 355s *** |--> Tensor update = 0.182875 seconds 355s *** |--> create = 0.025367 seconds 355s *** |--> destroy = 0.001845 seconds 355s *** |--> disk write = 0.02169 seconds 355s *** |--> disk read = 0.010537 seconds 355s *** |--> calc = 0.123374 seconds 355s *** Disk write bandwidth = 873.907220259192 MB/s 355s *** Disk read bandwidth = 1799.18601796423 MB/s 355s *** Minimum energy = -109.151043508006 355s *** Maximum discarded weight = 0 355s ****************************************************************** 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (0, 1) is -109.151043508006 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (1, 2) is -109.151043508006 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (2, 3) is -109.151043508006 355s Stats: nIt(DAVIDSON) = 1 355s Energy at sites (3, 4) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (4, 5) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (5, 6) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (6, 7) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (7, 8) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (8, 9) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (9, 10) is -109.151043508006 356s ****************************************************************** 356s *** Information on right sweep 0 of instruction 0: 356s *** Elapsed wall time = 0.437557 seconds 356s *** |--> S.join = 0.001658 seconds 356s *** |--> S.solve = 0.256551 seconds 356s *** |--> S.split = 0.007646 seconds 356s *** |--> Tensor update = 0.171009 seconds 356s *** |--> create = 0.025301 seconds 356s *** |--> destroy = 0.001896 seconds 356s *** |--> disk write = 0.0211 seconds 356s *** |--> disk read = 0.010869 seconds 356s *** |--> calc = 0.111807 seconds 356s *** Disk write bandwidth = 898.484505748297 MB/s 356s *** Disk read bandwidth = 1743.95506554622 MB/s 356s *** Minimum energy = -109.151043508006 356s *** Maximum discarded weight = 0 356s *** Energy difference with respect to previous leftright sweep = 109.151043508006 356s ****************************************************************** 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (10, 11) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (9, 10) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (8, 9) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (7, 8) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (6, 7) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (5, 6) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (4, 5) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (3, 4) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (2, 3) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (1, 2) is -109.151043508006 356s ****************************************************************** 356s *** Information on left sweep 1 of instruction 0: 356s *** Elapsed wall time = 0.450697 seconds 356s *** |--> S.join = 0.001714 seconds 356s *** |--> S.solve = 0.257241 seconds 356s *** |--> S.split = 0.007536 seconds 356s *** |--> Tensor update = 0.183449 seconds 356s *** |--> create = 0.025473 seconds 356s *** |--> destroy = 0.001954 seconds 356s *** |--> disk write = 0.021636 seconds 356s *** |--> disk read = 0.010725 seconds 356s *** |--> calc = 0.123623 seconds 356s *** Disk write bandwidth = 876.088353088458 MB/s 356s *** Disk read bandwidth = 1767.64783881483 MB/s 356s *** Minimum energy = -109.151043508006 356s *** Maximum discarded weight = 0 356s ****************************************************************** 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (0, 1) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (1, 2) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (2, 3) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (3, 4) is -109.151043508006 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (4, 5) is -109.151043508006 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (5, 6) is -109.151043508006 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (6, 7) is -109.151043508006 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (7, 8) is -109.151043508006 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (8, 9) is -109.151043508006 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (9, 10) is -109.151043508006 357s ****************************************************************** 357s *** Information on right sweep 1 of instruction 0: 357s *** Elapsed wall time = 0.435783 seconds 357s *** |--> S.join = 0.001616 seconds 357s *** |--> S.solve = 0.25499 seconds 357s *** |--> S.split = 0.007665 seconds 357s *** |--> Tensor update = 0.1711 seconds 357s *** |--> create = 0.025459 seconds 357s *** |--> destroy = 0.001791 seconds 357s *** |--> disk write = 0.02096 seconds 357s *** |--> disk read = 0.011185 seconds 357s *** |--> calc = 0.111672 seconds 357s *** Disk write bandwidth = 904.485833553868 MB/s 357s *** Disk read bandwidth = 1694.68463186606 MB/s 357s *** Minimum energy = -109.151043508006 357s *** Maximum discarded weight = 0 357s *** Energy difference with respect to previous leftright sweep = 0 357s ****************************************************************** 357s *** Information on completed instruction 0: 357s *** The reduced virtual dimension DSU(2) = 500 357s *** The total number of reduced MPS variables = 42088 357s *** Minimum energy encountered during all instructions = -109.151043508006 357s *** Minimum energy encountered during the last sweep = -109.151043508006 357s *** Maximum discarded weight during the last sweep = 0 357s ****************************************************************** 357s Stats: nIt(DAVIDSON) = 6 357s Energy at sites (10, 11) is -109.151043508008 357s Stats: nIt(DAVIDSON) = 8 357s Energy at sites (9, 10) is -109.151043508011 357s Stats: nIt(DAVIDSON) = 9 357s Energy at sites (8, 9) is -109.151043508012 357s Stats: nIt(DAVIDSON) = 10 357s Energy at sites (7, 8) is -109.151043508013 357s Stats: nIt(DAVIDSON) = 15 357s Energy at sites (6, 7) is -109.151043508016 359s Stats: nIt(DAVIDSON) = 16 359s Energy at sites (5, 6) is -109.15104350802 359s Stats: nIt(DAVIDSON) = 9 359s Energy at sites (4, 5) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (3, 4) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (2, 3) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (1, 2) is -109.15104350802 360s ****************************************************************** 360s *** Information on left sweep 0 of instruction 1: 360s *** Elapsed wall time = 2.985213 seconds 360s *** |--> S.join = 0.001655 seconds 360s *** |--> S.solve = 2.7931 seconds 360s *** |--> S.split = 0.007536 seconds 360s *** |--> Tensor update = 0.182214 seconds 360s *** |--> create = 0.025323 seconds 360s *** |--> destroy = 0.001883 seconds 360s *** |--> disk write = 0.020954 seconds 360s *** |--> disk read = 0.010651 seconds 360s *** |--> calc = 0.123369 seconds 360s *** Disk write bandwidth = 904.60282559043 MB/s 360s *** Disk read bandwidth = 1779.92893355451 MB/s 360s *** Minimum energy = -109.15104350802 360s *** Maximum discarded weight = 0 360s ****************************************************************** 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (0, 1) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (1, 2) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (2, 3) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (3, 4) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (4, 5) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (5, 6) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (6, 7) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (7, 8) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (8, 9) is -109.15104350802 360s Stats: nIt(DAVIDSON) = 1 360s Energy at sites (9, 10) is -109.15104350802 360s ****************************************************************** 360s *** Information on right sweep 0 of instruction 1: 360s *** Elapsed wall time = 0.436553 seconds 360s *** |--> S.join = 0.001887 seconds 360s *** |--> S.solve = 0.254352 seconds 360s *** |--> S.split = 0.007584 seconds 360s *** |--> Tensor update = 0.172076 seconds 360s *** |--> create = 0.025608 seconds 360s *** |--> destroy = 0.001856 seconds 360s *** |--> disk write = 0.021387 seconds 360s *** |--> disk read = 0.010939 seconds 360s *** |--> calc = 0.112249 seconds 360s *** Disk write bandwidth = 886.427412507087 MB/s 360s *** Disk read bandwidth = 1732.7952836111 MB/s 360s *** Minimum energy = -109.15104350802 360s *** Maximum discarded weight = 0 360s *** Energy difference with respect to previous leftright sweep = 1.4352963262354e-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 = -109.15104350802 360s *** Minimum energy encountered during the last sweep = -109.15104350802 360s *** Maximum discarded weight during the last sweep = 0 360s ****************************************************************** 360s ******************************************** 360s *** 2-RDM and Correlations calculation *** 360s ******************************************** 360s N(N-1) = 90 360s Double trace of DMRG 2-RDM = 90.0000000000001 360s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 360s NOON of irrep Ag = [ 1.9887106337489 , 1.97536197525215 , 0.00984591695522112 , 0.00470461415405137 ]. 360s NOON of irrep B2g = [ 0.0697523321287284 ]. 360s NOON of irrep B3g = [ 0.0697523321289445 ]. 360s NOON of irrep B1u = [ 1.97776169568472 , 0.0233211325184489 , 0.00720716799680028 , 0.00159956992333003 ]. 360s NOON of irrep B2u = [ 1.93599131475425 ]. 360s NOON of irrep B3u = [ 1.93599131475447 ]. 361s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463491348029 , 1.33874720418715 , 1.37978706053218 , 1.20421744446026 , 0.251356901003185 , 0.251356901003811 , 1.04222964630137 , 1.3662361393136 , 1.27404308136972 , 0.225830088358622 , 0.240067153573345 , 0.240067153572694 ]. 361s Idistance(0) = 8.93660248028721 361s Idistance(1) = 11.6738935604319 361s Idistance(2) = 19.8477380008028 361s *************************************************** 361s *** Timing information 2-RDM and Correlations *** 361s *************************************************** 361s *** Elapsed wall time = 0.533628 seconds 361s *** |--> MPS gauge change = 0.003786 seconds 361s *** |--> Diagram calc = 0.122806 seconds 361s *** |--> Tensor update = 0.405575 seconds 361s *** |--> create = 0.055585 seconds 361s *** |--> destroy = 0.00540300000000001 seconds 361s *** |--> disk write = 0.044055 seconds 361s *** |--> disk read = 0.025211 seconds 361s *** |--> calc = 0.275151 seconds 361s *** Disk write bandwidth = 861.127362215022 MB/s 361s *** Disk read bandwidth = 1504.7783087693 MB/s 361s *************************************************** 361s Info on DMRG::operators rm call to system: 0 361s DMRGSCF::construct_gradient : Norm of the gradient = 7.52104667813271e-08 361s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 21 Davidson iterations. 361s DMRGSCF::augmentedHessianNR : Norm of the update = 1.16103719146314e-07 361s No file /tmp/CheMPS2_eri_temp.h5 found. 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 -100.921435723444 361s Stats: nIt(DAVIDSON) = 11 361s Energy at sites (9, 10) is -103.064460184188 361s Stats: nIt(DAVIDSON) = 7 361s Energy at sites (8, 9) is -104.468857349731 361s Stats: nIt(DAVIDSON) = 13 361s Energy at sites (7, 8) is -105.241145946215 361s Stats: nIt(DAVIDSON) = 28 361s Energy at sites (6, 7) is -107.42273734289 365s Stats: nIt(DAVIDSON) = 36 365s Energy at sites (5, 6) is -109.15103415802 366s Stats: nIt(DAVIDSON) = 11 366s Energy at sites (4, 5) is -109.15104350801 366s Stats: nIt(DAVIDSON) = 1 366s Energy at sites (3, 4) is -109.15104350801 366s Stats: nIt(DAVIDSON) = 1 366s Energy at sites (2, 3) is -109.15104350801 366s Stats: nIt(DAVIDSON) = 1 366s Energy at sites (1, 2) is -109.15104350801 366s ****************************************************************** 366s *** Information on left sweep 0 of instruction 0: 366s *** Elapsed wall time = 5.516968 seconds 366s *** |--> S.join = 0.001675 seconds 366s *** |--> S.solve = 5.324429 seconds 366s *** |--> S.split = 0.007664 seconds 366s *** |--> Tensor update = 0.182781 seconds 366s *** |--> create = 0.025123 seconds 366s *** |--> destroy = 0.002647 seconds 366s *** |--> disk write = 0.021203 seconds 366s *** |--> disk read = 0.01078 seconds 366s *** |--> calc = 0.122992 seconds 366s *** Disk write bandwidth = 893.979512683199 MB/s 366s *** Disk read bandwidth = 1758.62922739231 MB/s 366s *** Minimum energy = -109.15104350801 366s *** Maximum discarded weight = 0 366s ****************************************************************** 366s Stats: nIt(DAVIDSON) = 1 366s Energy at sites (0, 1) is -109.15104350801 366s Stats: nIt(DAVIDSON) = 1 366s Energy at sites (1, 2) is -109.15104350801 366s Stats: nIt(DAVIDSON) = 1 366s Energy at sites (2, 3) is -109.15104350801 366s Stats: nIt(DAVIDSON) = 1 366s Energy at sites (3, 4) is -109.15104350801 366s Stats: nIt(DAVIDSON) = 1 366s Energy at sites (4, 5) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (5, 6) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (6, 7) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (7, 8) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (8, 9) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (9, 10) is -109.15104350801 367s ****************************************************************** 367s *** Information on right sweep 0 of instruction 0: 367s *** Elapsed wall time = 0.433836 seconds 367s *** |--> S.join = 0.001632 seconds 367s *** |--> S.solve = 0.252618 seconds 367s *** |--> S.split = 0.007608 seconds 367s *** |--> Tensor update = 0.171409 seconds 367s *** |--> create = 0.025524 seconds 367s *** |--> destroy = 0.002066 seconds 367s *** |--> disk write = 0.020774 seconds 367s *** |--> disk read = 0.01085 seconds 367s *** |--> calc = 0.11216 seconds 367s *** Disk write bandwidth = 912.584147072738 MB/s 367s *** Disk read bandwidth = 1747.00899607575 MB/s 367s *** Minimum energy = -109.15104350801 367s *** Maximum discarded weight = 0 367s *** Energy difference with respect to previous leftright sweep = 109.15104350801 367s ****************************************************************** 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (10, 11) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (9, 10) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (8, 9) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (7, 8) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (6, 7) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (5, 6) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (4, 5) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (3, 4) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (2, 3) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (1, 2) is -109.15104350801 367s ****************************************************************** 367s *** Information on left sweep 1 of instruction 0: 367s *** Elapsed wall time = 0.458124 seconds 367s *** |--> S.join = 0.001862 seconds 367s *** |--> S.solve = 0.259989 seconds 367s *** |--> S.split = 0.007596 seconds 367s *** |--> Tensor update = 0.188201 seconds 367s *** |--> create = 0.026343 seconds 367s *** |--> destroy = 0.003219 seconds 367s *** |--> disk write = 0.021849 seconds 367s *** |--> disk read = 0.011335 seconds 367s *** |--> calc = 0.125423 seconds 367s *** Disk write bandwidth = 867.547604349026 MB/s 367s *** Disk read bandwidth = 1672.5207826457 MB/s 367s *** Minimum energy = -109.15104350801 367s *** Maximum discarded weight = 0 367s ****************************************************************** 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (0, 1) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (1, 2) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (2, 3) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (3, 4) is -109.15104350801 367s Stats: nIt(DAVIDSON) = 1 367s Energy at sites (4, 5) is -109.15104350801 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (5, 6) is -109.15104350801 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (6, 7) is -109.15104350801 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (7, 8) is -109.15104350801 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (8, 9) is -109.15104350801 368s Stats: nIt(DAVIDSON) = 1 368s Energy at sites (9, 10) is -109.15104350801 368s ****************************************************************** 368s *** Information on right sweep 1 of instruction 0: 368s *** Elapsed wall time = 0.445598 seconds 368s *** |--> S.join = 0.001635 seconds 368s *** |--> S.solve = 0.259369 seconds 368s *** |--> S.split = 0.007456 seconds 368s *** |--> Tensor update = 0.176561 seconds 368s *** |--> create = 0.026405 seconds 368s *** |--> destroy = 0.003532 seconds 368s *** |--> disk write = 0.021205 seconds 368s *** |--> disk read = 0.011728 seconds 368s *** |--> calc = 0.113654 seconds 368s *** Disk write bandwidth = 894.035513854707 MB/s 368s *** Disk read bandwidth = 1616.22165820446 MB/s 368s *** Minimum energy = -109.15104350801 368s *** Maximum discarded weight = 0 368s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 368s ****************************************************************** 368s *** Information on completed instruction 0: 368s *** The reduced virtual dimension DSU(2) = 500 368s *** The total number of reduced MPS variables = 42088 368s *** Minimum energy encountered during all instructions = -109.15104350801 368s *** Minimum energy encountered during the last sweep = -109.15104350801 368s *** Maximum discarded weight during the last sweep = 0 368s ****************************************************************** 368s Stats: nIt(DAVIDSON) = 6 368s Energy at sites (10, 11) is -109.151043508011 368s Stats: nIt(DAVIDSON) = 8 368s Energy at sites (9, 10) is -109.151043508013 368s Stats: nIt(DAVIDSON) = 10 368s Energy at sites (8, 9) is -109.151043508014 368s Stats: nIt(DAVIDSON) = 11 368s Energy at sites (7, 8) is -109.151043508015 368s Stats: nIt(DAVIDSON) = 14 368s Energy at sites (6, 7) is -109.151043508017 370s Stats: nIt(DAVIDSON) = 15 370s Energy at sites (5, 6) is -109.15104350802 370s Stats: nIt(DAVIDSON) = 8 370s Energy at sites (4, 5) is -109.15104350802 370s Stats: nIt(DAVIDSON) = 1 370s Energy at sites (3, 4) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (2, 3) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (1, 2) is -109.15104350802 371s ****************************************************************** 371s *** Information on left sweep 0 of instruction 1: 371s *** Elapsed wall time = 2.824737 seconds 371s *** |--> S.join = 0.001765 seconds 371s *** |--> S.solve = 2.626476 seconds 371s *** |--> S.split = 0.007417 seconds 371s *** |--> Tensor update = 0.188561 seconds 371s *** |--> create = 0.026604 seconds 371s *** |--> destroy = 0.003517 seconds 371s *** |--> disk write = 0.021934 seconds 371s *** |--> disk read = 0.011531 seconds 371s *** |--> calc = 0.124941 seconds 371s *** Disk write bandwidth = 864.185629954494 MB/s 371s *** Disk read bandwidth = 1644.09184557186 MB/s 371s *** Minimum energy = -109.15104350802 371s *** Maximum discarded weight = 0 371s ****************************************************************** 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (0, 1) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (1, 2) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (2, 3) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (3, 4) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (4, 5) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (5, 6) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (6, 7) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (7, 8) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (8, 9) is -109.15104350802 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (9, 10) is -109.15104350802 371s ****************************************************************** 371s *** Information on right sweep 0 of instruction 1: 371s *** Elapsed wall time = 0.444898 seconds 371s *** |--> S.join = 0.001621 seconds 371s *** |--> S.solve = 0.257782 seconds 371s *** |--> S.split = 0.007488 seconds 371s *** |--> Tensor update = 0.177367 seconds 371s *** |--> create = 0.02648 seconds 371s *** |--> destroy = 0.003667 seconds 371s *** |--> disk write = 0.021161 seconds 371s *** |--> disk read = 0.011726 seconds 371s *** |--> calc = 0.114294 seconds 371s *** Disk write bandwidth = 895.894479055293 MB/s 371s *** Disk read bandwidth = 1616.49732282295 MB/s 371s *** Minimum energy = -109.15104350802 371s *** Maximum discarded weight = 0 371s *** Energy difference with respect to previous leftright sweep = 1.03455022326671e-11 371s ****************************************************************** 371s *** Information on completed instruction 1: 371s *** The reduced virtual dimension DSU(2) = 1000 371s *** The total number of reduced MPS variables = 42088 371s *** Minimum energy encountered during all instructions = -109.15104350802 371s *** Minimum energy encountered during the last sweep = -109.15104350802 371s *** Maximum discarded weight during the last sweep = 0 371s ****************************************************************** 371s **************************************************** 371s *** 2-RDM, 3-RDM, and Correlations calculation *** 371s **************************************************** 371s N(N-1) = 90 371s Double trace of DMRG 2-RDM = 90.0000000000002 371s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 371s NOON of irrep Ag = [ 1.98871063374917 , 1.97536197525249 , 0.00984591695532833 , 0.00470461415406466 ]. 371s NOON of irrep B2g = [ 0.0697523321286024 ]. 371s NOON of irrep B3g = [ 0.0697523321288182 ]. 371s NOON of irrep B1u = [ 1.97776169568424 , 0.0233211325184858 , 0.00720716799660896 , 0.00159956992333784 ]. 371s NOON of irrep B2u = [ 1.93599131475432 ]. 371s NOON of irrep B3u = [ 1.93599131475455 ]. 372s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463491348019 , 1.338747204188 , 1.37978706053217 , 1.20421744445825 , 0.251356901002414 , 0.251356901003038 , 1.04222964629899 , 1.36623613931379 , 1.27404308136996 , 0.225830088358848 , 0.240067153572683 , 0.240067153572036 ]. 372s Idistance(0) = 8.93660248027687 372s Idistance(1) = 11.6738935604064 372s Idistance(2) = 19.8477380007028 372s N(N-1)(N-2) = 720 372s Triple trace of DMRG 3-RDM = 720.000000000001 372s *********************************************************** 372s *** Timing information 2-RDM, 3-RDM, and Correlations *** 372s *********************************************************** 372s *** Elapsed wall time = 1.355195 seconds 372s *** |--> MPS gauge change = 0.003444 seconds 372s *** |--> Diagram calc = 0.432491 seconds 372s *** |--> Tensor update = 0.909812 seconds 372s *** |--> create = 0.108992 seconds 372s *** |--> destroy = 0.018044 seconds 372s *** |--> disk write = 0.046913 seconds 372s *** |--> disk read = 0.030662 seconds 372s *** |--> calc = 0.705794 seconds 372s *** Disk write bandwidth = 808.666381224454 MB/s 372s *** Disk read bandwidth = 1237.26325557311 MB/s 372s *********************************************************** 375s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 2.35778 seconds. 375s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 377s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 2.317106 seconds. 377s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 379s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 2.322525 seconds. 379s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 382s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 2.32925 seconds. 382s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 384s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 2.326854 seconds. 384s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 386s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 2.332517 seconds. 386s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 389s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 2.334849 seconds. 389s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 391s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 2.324133 seconds. 391s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 393s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 2.331798 seconds. 393s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 396s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 2.322405 seconds. 396s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 398s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 2.322296 seconds. 398s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 400s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 2.33339 seconds. 401s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 401s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 402s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 403s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 2.358812 seconds. 403s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 403s DMRG::solve_fock : Accuracy = 2.1094237467878e-15 404s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 405s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 2.357925 seconds. 405s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 405s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 407s DMRG::solve_fock : Accuracy = 7.7715611723761e-16 408s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 2.352759 seconds. 408s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 408s DMRG::solve_fock : Accuracy = 1.36002320516582e-15 409s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 410s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 2.350027 seconds. 410s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 410s DMRG::solve_fock : Accuracy = 3.77475828372553e-15 411s DMRG::solve_fock : Accuracy = 0 412s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 2.346255 seconds. 412s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 412s DMRG::solve_fock : Accuracy = 2.1094237467878e-15 414s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 415s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 2.341646 seconds. 415s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 415s DMRG::solve_fock : Accuracy = 2.05391259555654e-15 416s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 417s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 2.333438 seconds. 417s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 417s DMRG::solve_fock : Accuracy = 2.24820162486594e-15 418s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 419s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 2.380553 seconds. 419s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 419s DMRG::solve_fock : Accuracy = 2.66453525910038e-15 421s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 422s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 2.415747 seconds. 422s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 422s DMRG::solve_fock : Accuracy = 4.44089209850063e-15 423s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 424s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 2.335251 seconds. 424s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 424s DMRG::solve_fock : Accuracy = 2.44249065417534e-15 425s DMRG::solve_fock : Accuracy = 1.66533453693773e-16 427s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 2.357141 seconds. 427s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 427s DMRG::solve_fock : Accuracy = 2.77555756156289e-15 428s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 429s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 2.351191 seconds. 429s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 429s Info on DMRG::operators rm call to system: 0 429s CASPT2 : Deviation from pseudocanonical = 3.11380856630653 429s No file /tmp/CheMPS2_eri_temp.h5 found. 429s CASPT2 : Deviation from pseudocanonical = 2.67587614093084e-15 429s CASPT2 : Old size V_SD space = 7826 429s CASPT2 : Wall time tensors = 0.222297 seconds 431s CASPT2 : New size V_SD space = 7766 431s CASPT2 : Wall time diag(ovlp) = 2.013991 seconds 431s CASPT2 : Solution algorithm = Davidson 431s CASPT2 : Minimum(diagonal) = 1.24525740080768 431s CASPT2 : Number of iterations = 13 431s CASPT2 : Residual norm = 3.55077057028672e-11 431s CASPT2 : Reference weight = 0.971378386045134 431s CASPT2 : Wall time solution = 0.082953 seconds 431s CASPT2 : E2 [DIAGONAL] = -0.116186995174532 431s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484082743 431s CASPT2 : E2 [VARIATIONAL] = -0.116979484082749 431s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992103 431s Info on system( rm CheMPS2_DIIS.h5 ) = 0 431s 432s autopkgtest [19:26:58]: test bintest: -----------------------] 432s autopkgtest [19:26:58]: test bintest: - - - - - - - - - - results - - - - - - - - - - 432s bintest PASS 433s autopkgtest [19:26:59]: @@@@@@@@@@@@@@@@@@@@ summary 433s libtest FAIL non-zero exit status 1 433s pytest PASS 433s bintest PASS