0s autopkgtest [16:56:08]: starting date and time: 2024-03-16 16:56:08+0000 0s autopkgtest [16:56:08]: git checkout: b506e79c ssh-setup/nova: fix ARCH having two lines of data 0s autopkgtest [16:56:08]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.rbo_z3rg/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:hdf5,src:curl,src:libpsl,src:mpich,src:openmpi,src:openssl,src:orthanc-python,src:pmix --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=hdf5/1.10.10+repack-3.1ubuntu3 curl/8.5.0-2ubuntu7 libpsl/0.21.2-1.1 mpich/4.2.0-5build1 openmpi/4.1.6-6ubuntu1 openssl/3.0.13-0ubuntu1 orthanc-python/4.1+ds-2build3 pmix/5.0.1-4.1' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@bos03-arm64-23.secgroup --name adt-noble-arm64-chemps2-20240316-165608-juju-7f2275-prod-proposed-migration-environment-2 --image adt/ubuntu-noble-arm64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-proposed-migration -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 89s autopkgtest [16:57:37]: testbed dpkg architecture: arm64 89s autopkgtest [16:57:37]: testbed apt version: 2.7.12 89s autopkgtest [16:57:37]: @@@@@@@@@@@@@@@@@@@@ test bed setup 90s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 90s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [51.4 kB] 90s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [6540 B] 90s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [474 kB] 90s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [3673 kB] 90s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 Packages [646 kB] 90s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 c-n-f Metadata [3144 B] 90s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted arm64 Packages [33.6 kB] 90s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted arm64 c-n-f Metadata [116 B] 90s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 Packages [3994 kB] 91s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 c-n-f Metadata [8528 B] 91s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse arm64 Packages [55.6 kB] 91s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse arm64 c-n-f Metadata [116 B] 93s Fetched 9063 kB in 2s (5165 kB/s) 93s Reading package lists... 97s Reading package lists... 97s Building dependency tree... 97s Reading state information... 98s Calculating upgrade... 98s The following packages will be REMOVED: 98s libssl3 98s The following NEW packages will be installed: 98s libssl3t64 98s The following packages have been kept back: 98s curl 98s The following packages will be upgraded: 98s openssl ubuntu-minimal ubuntu-standard 98s 3 upgraded, 1 newly installed, 1 to remove and 1 not upgraded. 98s Need to get 2775 kB of archives. 98s After this operation, 72.7 kB of additional disk space will be used. 98s Get:1 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 openssl arm64 3.0.13-0ubuntu1 [983 kB] 99s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 libssl3t64 arm64 3.0.13-0ubuntu1 [1770 kB] 99s Get:3 http://ftpmaster.internal/ubuntu noble/main arm64 ubuntu-minimal arm64 1.536 [10.7 kB] 99s Get:4 http://ftpmaster.internal/ubuntu noble/main arm64 ubuntu-standard arm64 1.536 [10.7 kB] 100s Fetched 2775 kB in 1s (3607 kB/s) 100s (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 ... 74758 files and directories currently installed.) 100s Preparing to unpack .../openssl_3.0.13-0ubuntu1_arm64.deb ... 100s Unpacking openssl (3.0.13-0ubuntu1) over (3.0.10-1ubuntu4) ... 100s dpkg: libssl3:arm64: dependency problems, but removing anyway as you requested: 100s wget depends on libssl3 (>= 3.0.0). 100s u-boot-tools depends on libssl3 (>= 3.0.0). 100s tnftp depends on libssl3 (>= 3.0.0). 100s tcpdump depends on libssl3 (>= 3.0.0). 100s systemd-resolved depends on libssl3 (>= 3.0.0). 100s systemd depends on libssl3 (>= 3.0.0). 100s sudo depends on libssl3 (>= 3.0.0). 100s sbsigntool depends on libssl3 (>= 3.0.0). 100s rsync depends on libssl3 (>= 3.0.0). 100s python3-cryptography depends on libssl3 (>= 3.0.0). 100s openssh-server depends on libssl3 (>= 3.0.10). 100s openssh-client depends on libssl3 (>= 3.0.10). 100s mtd-utils depends on libssl3 (>= 3.0.0). 100s mokutil depends on libssl3 (>= 3.0.0). 100s linux-headers-6.8.0-11-generic depends on libssl3 (>= 3.0.0). 100s libsystemd-shared:arm64 depends on libssl3 (>= 3.0.0). 100s libssh-4:arm64 depends on libssl3 (>= 3.0.0). 100s libsasl2-modules:arm64 depends on libssl3 (>= 3.0.0). 100s libsasl2-2:arm64 depends on libssl3 (>= 3.0.0). 100s libpython3.12-minimal:arm64 depends on libssl3 (>= 3.0.0). 100s libnvme1 depends on libssl3 (>= 3.0.0). 100s libkrb5-3:arm64 depends on libssl3 (>= 3.0.0). 100s libkmod2:arm64 depends on libssl3 (>= 3.0.0). 100s libfido2-1:arm64 depends on libssl3 (>= 3.0.0). 100s libcurl4:arm64 depends on libssl3 (>= 3.0.0). 100s libcryptsetup12:arm64 depends on libssl3 (>= 3.0.0). 100s kmod depends on libssl3 (>= 3.0.0). 100s dhcpcd-base depends on libssl3 (>= 3.0.0). 100s bind9-libs:arm64 depends on libssl3 (>= 3.0.0). 100s 100s (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 ... 74758 files and directories currently installed.) 100s Removing libssl3:arm64 (3.0.10-1ubuntu4) ... 100s Selecting previously unselected package libssl3t64:arm64. 100s (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 ... 74747 files and directories currently installed.) 100s Preparing to unpack .../libssl3t64_3.0.13-0ubuntu1_arm64.deb ... 100s Unpacking libssl3t64:arm64 (3.0.13-0ubuntu1) ... 100s Preparing to unpack .../ubuntu-minimal_1.536_arm64.deb ... 100s Unpacking ubuntu-minimal (1.536) over (1.535) ... 100s Preparing to unpack .../ubuntu-standard_1.536_arm64.deb ... 100s Unpacking ubuntu-standard (1.536) over (1.535) ... 100s Setting up ubuntu-minimal (1.536) ... 100s Setting up libssl3t64:arm64 (3.0.13-0ubuntu1) ... 100s Setting up ubuntu-standard (1.536) ... 100s Setting up openssl (3.0.13-0ubuntu1) ... 100s Processing triggers for man-db (2.12.0-3) ... 101s Processing triggers for libc-bin (2.39-0ubuntu2) ... 102s Reading package lists... 103s Building dependency tree... 103s Reading state information... 104s 0 upgraded, 0 newly installed, 0 to remove and 1 not upgraded. 104s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 104s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 104s Hit:3 http://ftpmaster.internal/ubuntu noble-security InRelease 104s Hit:4 http://ftpmaster.internal/ubuntu noble-proposed InRelease 106s Reading package lists... 106s Reading package lists... 106s Building dependency tree... 106s Reading state information... 107s Calculating upgrade... 107s The following packages have been kept back: 107s curl 108s 0 upgraded, 0 newly installed, 0 to remove and 1 not upgraded. 108s Reading package lists... 108s Building dependency tree... 108s Reading state information... 109s 0 upgraded, 0 newly installed, 0 to remove and 1 not upgraded. 113s autopkgtest [16:58:01]: testbed running kernel: Linux 6.8.0-11-generic #11-Ubuntu SMP PREEMPT_DYNAMIC Wed Feb 14 02:53:31 UTC 2024 113s autopkgtest [16:58:01]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 117s Get:1 http://ftpmaster.internal/ubuntu noble/universe chemps2 1.8.12-3.1 (dsc) [2610 B] 117s Get:2 http://ftpmaster.internal/ubuntu noble/universe chemps2 1.8.12-3.1 (tar) [1250 kB] 117s Get:3 http://ftpmaster.internal/ubuntu noble/universe chemps2 1.8.12-3.1 (diff) [15.4 kB] 118s gpgv: Signature made Wed Feb 28 15:32:53 2024 UTC 118s gpgv: using RSA key AC483F68DE728F43F2202FCA568D30F321B2133D 118s gpgv: issuer "vorlon@debian.org" 118s gpgv: Can't check signature: No public key 118s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-3.1.dsc: no acceptable signature found 118s autopkgtest [16:58:06]: testing package chemps2 version 1.8.12-3.1 118s autopkgtest [16:58:06]: build not needed 119s autopkgtest [16:58:07]: test libtest: preparing testbed 122s Reading package lists... 122s Building dependency tree... 122s Reading state information... 123s Starting pkgProblemResolver with broken count: 0 123s Starting 2 pkgProblemResolver with broken count: 0 123s Done 124s The following additional packages will be installed: 124s chemps2 cmake cmake-data cpp cpp-13 cpp-13-aarch64-linux-gnu 124s cpp-aarch64-linux-gnu curl g++ g++-13 g++-13-aarch64-linux-gnu 124s g++-aarch64-linux-gnu gcc gcc-13 gcc-13-aarch64-linux-gnu 124s gcc-aarch64-linux-gnu hdf5-helpers libaec-dev libaec0 libasan8 libatomic1 124s libblas3 libc-dev-bin libc6-dev libcc1-0 libchemps2-3t64 libchemps2-dev 124s libcrypt-dev libcurl4-openssl-dev libcurl4t64 libgcc-13-dev libgfortran5 124s libgomp1 libhdf5-103-1t64 libhdf5-cpp-103-1t64 libhdf5-dev 124s libhdf5-fortran-102t64 libhdf5-hl-100t64 libhdf5-hl-cpp-100t64 124s libhdf5-hl-fortran-100t64 libhwasan0 libisl23 libitm1 libjpeg-dev 124s libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev libjsoncpp25 124s liblapack3 liblsan0 libmpc3 libnsl-dev libpsl5t64 libpython3.11-minimal 124s libpython3.11-stdlib librhash0 libssl-dev libstdc++-13-dev libsz2 124s libtirpc-dev libtsan2 libubsan1 linux-libc-dev python3-all python3-chemps2 124s python3-distutils python3-lib2to3 python3-numpy python3.11 124s python3.11-minimal rpcsvc-proto zlib1g-dev 124s Suggested packages: 124s chemps2-doc cmake-doc cmake-format elpa-cmake-mode ninja-build cpp-doc 124s gcc-13-locales cpp-13-doc gcc-13-doc gcc-multilib manpages-dev autoconf 124s automake libtool flex bison gdb gcc-doc gdb-aarch64-linux-gnu glibc-doc 124s libcurl4-doc libidn-dev libkrb5-dev libldap2-dev librtmp-dev libssh2-1-dev 124s pkg-config libhdf5-doc libssl-doc libstdc++-13-doc gfortran python3-dev 124s python3-pytest python3.11-venv python3.11-doc binfmt-support 124s Recommended packages: 124s manpages manpages-dev libc-devtools 124s The following packages will be REMOVED: 124s libcurl4 libpsl5 124s The following NEW packages will be installed: 124s autopkgtest-satdep chemps2 cmake cmake-data cpp cpp-13 124s cpp-13-aarch64-linux-gnu cpp-aarch64-linux-gnu g++ g++-13 124s g++-13-aarch64-linux-gnu g++-aarch64-linux-gnu gcc gcc-13 124s gcc-13-aarch64-linux-gnu gcc-aarch64-linux-gnu hdf5-helpers libaec-dev 124s libaec0 libasan8 libatomic1 libblas3 libc-dev-bin libc6-dev libcc1-0 124s libchemps2-3t64 libchemps2-dev libcrypt-dev libcurl4-openssl-dev libcurl4t64 124s libgcc-13-dev libgfortran5 libgomp1 libhdf5-103-1t64 libhdf5-cpp-103-1t64 124s libhdf5-dev libhdf5-fortran-102t64 libhdf5-hl-100t64 libhdf5-hl-cpp-100t64 124s libhdf5-hl-fortran-100t64 libhwasan0 libisl23 libitm1 libjpeg-dev 124s libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev libjsoncpp25 124s liblapack3 liblsan0 libmpc3 libnsl-dev libpsl5t64 libpython3.11-minimal 124s libpython3.11-stdlib librhash0 libssl-dev libstdc++-13-dev libsz2 124s libtirpc-dev libtsan2 libubsan1 linux-libc-dev python3-all python3-chemps2 124s python3-distutils python3-lib2to3 python3-numpy python3.11 124s python3.11-minimal rpcsvc-proto zlib1g-dev 124s The following packages will be upgraded: 124s curl 124s 1 upgraded, 73 newly installed, 2 to remove and 0 not upgraded. 124s Need to get 98.0 MB/98.0 MB of archives. 124s After this operation, 370 MB of additional disk space will be used. 124s Get:1 /tmp/autopkgtest.orCUQx/1-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [764 B] 125s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 libpsl5t64 arm64 0.21.2-1.1 [57.4 kB] 125s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 curl arm64 8.5.0-2ubuntu7 [222 kB] 125s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 libcurl4t64 arm64 8.5.0-2ubuntu7 [332 kB] 125s Get:5 http://ftpmaster.internal/ubuntu noble/main arm64 libpython3.11-minimal arm64 3.11.8-1 [837 kB] 125s Get:6 http://ftpmaster.internal/ubuntu noble/main arm64 python3.11-minimal arm64 3.11.8-1 [2150 kB] 125s Get:7 http://ftpmaster.internal/ubuntu noble/main arm64 libpython3.11-stdlib arm64 3.11.8-1 [1913 kB] 125s Get:8 http://ftpmaster.internal/ubuntu noble/main arm64 python3.11 arm64 3.11.8-1 [589 kB] 125s Get:9 http://ftpmaster.internal/ubuntu noble/main arm64 libblas3 arm64 3.12.0-3 [143 kB] 125s Get:10 http://ftpmaster.internal/ubuntu noble/main arm64 libgomp1 arm64 14-20240303-1ubuntu1 [144 kB] 125s Get:11 http://ftpmaster.internal/ubuntu noble/universe arm64 libaec0 arm64 1.1.2-1 [21.7 kB] 125s Get:12 http://ftpmaster.internal/ubuntu noble/universe arm64 libsz2 arm64 1.1.2-1 [5168 B] 125s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 libhdf5-103-1t64 arm64 1.10.10+repack-3.1ubuntu3 [1192 kB] 125s Get:14 http://ftpmaster.internal/ubuntu noble/main arm64 libgfortran5 arm64 14-20240303-1ubuntu1 [444 kB] 125s Get:15 http://ftpmaster.internal/ubuntu noble/main arm64 liblapack3 arm64 3.12.0-3 [2241 kB] 125s Get:16 http://ftpmaster.internal/ubuntu noble/universe arm64 libchemps2-3t64 arm64 1.8.12-3.1 [518 kB] 125s Get:17 http://ftpmaster.internal/ubuntu noble/universe arm64 chemps2 arm64 1.8.12-3.1 [26.1 kB] 125s Get:18 http://ftpmaster.internal/ubuntu noble/main arm64 libjsoncpp25 arm64 1.9.5-6 [76.0 kB] 125s Get:19 http://ftpmaster.internal/ubuntu noble/main arm64 librhash0 arm64 1.4.3-3 [125 kB] 125s Get:20 http://ftpmaster.internal/ubuntu noble/main arm64 cmake-data all 3.28.3-1 [2155 kB] 125s Get:21 http://ftpmaster.internal/ubuntu noble/main arm64 cmake arm64 3.28.3-1 [10.3 MB] 126s Get:22 http://ftpmaster.internal/ubuntu noble/main arm64 libisl23 arm64 0.26-3 [713 kB] 126s Get:23 http://ftpmaster.internal/ubuntu noble/main arm64 libmpc3 arm64 1.3.1-1 [55.3 kB] 126s Get:24 http://ftpmaster.internal/ubuntu noble/main arm64 cpp-13-aarch64-linux-gnu arm64 13.2.0-17ubuntu2 [10.3 MB] 126s Get:25 http://ftpmaster.internal/ubuntu noble/main arm64 cpp-13 arm64 13.2.0-17ubuntu2 [1028 B] 126s Get:26 http://ftpmaster.internal/ubuntu noble/main arm64 cpp-aarch64-linux-gnu arm64 4:13.2.0-7ubuntu1 [5316 B] 126s Get:27 http://ftpmaster.internal/ubuntu noble/main arm64 cpp arm64 4:13.2.0-7ubuntu1 [22.4 kB] 126s Get:28 http://ftpmaster.internal/ubuntu noble/main arm64 libcc1-0 arm64 14-20240303-1ubuntu1 [44.7 kB] 126s Get:29 http://ftpmaster.internal/ubuntu noble/main arm64 libitm1 arm64 14-20240303-1ubuntu1 [27.7 kB] 126s Get:30 http://ftpmaster.internal/ubuntu noble/main arm64 libatomic1 arm64 14-20240303-1ubuntu1 [11.4 kB] 126s Get:31 http://ftpmaster.internal/ubuntu noble/main arm64 libasan8 arm64 14-20240303-1ubuntu1 [2919 kB] 126s Get:32 http://ftpmaster.internal/ubuntu noble/main arm64 liblsan0 arm64 14-20240303-1ubuntu1 [1282 kB] 126s Get:33 http://ftpmaster.internal/ubuntu noble/main arm64 libtsan2 arm64 14-20240303-1ubuntu1 [2687 kB] 126s Get:34 http://ftpmaster.internal/ubuntu noble/main arm64 libubsan1 arm64 14-20240303-1ubuntu1 [1151 kB] 126s Get:35 http://ftpmaster.internal/ubuntu noble/main arm64 libhwasan0 arm64 14-20240303-1ubuntu1 [1597 kB] 126s Get:36 http://ftpmaster.internal/ubuntu noble/main arm64 libgcc-13-dev arm64 13.2.0-17ubuntu2 [2464 kB] 126s Get:37 http://ftpmaster.internal/ubuntu noble/main arm64 gcc-13-aarch64-linux-gnu arm64 13.2.0-17ubuntu2 [20.1 MB] 127s Get:38 http://ftpmaster.internal/ubuntu noble/main arm64 gcc-13 arm64 13.2.0-17ubuntu2 [467 kB] 127s Get:39 http://ftpmaster.internal/ubuntu noble/main arm64 gcc-aarch64-linux-gnu arm64 4:13.2.0-7ubuntu1 [1198 B] 127s Get:40 http://ftpmaster.internal/ubuntu noble/main arm64 gcc arm64 4:13.2.0-7ubuntu1 [5018 B] 127s Get:41 http://ftpmaster.internal/ubuntu noble/main arm64 libc-dev-bin arm64 2.39-0ubuntu2 [19.7 kB] 127s Get:42 http://ftpmaster.internal/ubuntu noble/main arm64 linux-libc-dev arm64 6.8.0-11.11 [1569 kB] 127s Get:43 http://ftpmaster.internal/ubuntu noble/main arm64 libcrypt-dev arm64 1:4.4.36-4 [136 kB] 127s Get:44 http://ftpmaster.internal/ubuntu noble/main arm64 libtirpc-dev arm64 1.3.4+ds-1build1 [232 kB] 127s Get:45 http://ftpmaster.internal/ubuntu noble/main arm64 libnsl-dev arm64 1.3.0-3 [71.9 kB] 127s Get:46 http://ftpmaster.internal/ubuntu noble/main arm64 rpcsvc-proto arm64 1.4.2-0ubuntu6 [65.4 kB] 127s Get:47 http://ftpmaster.internal/ubuntu noble/main arm64 libc6-dev arm64 2.39-0ubuntu2 [1596 kB] 127s Get:48 http://ftpmaster.internal/ubuntu noble/main arm64 libstdc++-13-dev arm64 13.2.0-17ubuntu2 [2322 kB] 127s Get:49 http://ftpmaster.internal/ubuntu noble/main arm64 g++-13-aarch64-linux-gnu arm64 13.2.0-17ubuntu2 [11.7 MB] 127s Get:50 http://ftpmaster.internal/ubuntu noble/main arm64 g++-13 arm64 13.2.0-17ubuntu2 [14.4 kB] 127s Get:51 http://ftpmaster.internal/ubuntu noble/main arm64 g++-aarch64-linux-gnu arm64 4:13.2.0-7ubuntu1 [962 B] 127s Get:52 http://ftpmaster.internal/ubuntu noble/main arm64 g++ arm64 4:13.2.0-7ubuntu1 [1082 B] 127s Get:53 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 hdf5-helpers arm64 1.10.10+repack-3.1ubuntu3 [15.8 kB] 127s Get:54 http://ftpmaster.internal/ubuntu noble/universe arm64 libchemps2-dev arm64 1.8.12-3.1 [594 kB] 127s Get:55 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 libcurl4-openssl-dev arm64 8.5.0-2ubuntu7 [454 kB] 127s Get:56 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 libhdf5-cpp-103-1t64 arm64 1.10.10+repack-3.1ubuntu3 [120 kB] 127s Get:57 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 libhdf5-fortran-102t64 arm64 1.10.10+repack-3.1ubuntu3 [86.3 kB] 127s Get:58 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 libhdf5-hl-100t64 arm64 1.10.10+repack-3.1ubuntu3 [55.8 kB] 127s Get:59 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 libhdf5-hl-fortran-100t64 arm64 1.10.10+repack-3.1ubuntu3 [31.0 kB] 127s Get:60 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 libhdf5-hl-cpp-100t64 arm64 1.10.10+repack-3.1ubuntu3 [11.0 kB] 127s Get:61 http://ftpmaster.internal/ubuntu noble/main arm64 zlib1g-dev arm64 1:1.3.dfsg-3ubuntu1 [895 kB] 127s Get:62 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg-turbo8 arm64 2.1.5-2ubuntu1 [160 kB] 127s Get:63 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg-turbo8-dev arm64 2.1.5-2ubuntu1 [304 kB] 127s Get:64 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg8 arm64 8c-2ubuntu11 [2148 B] 127s Get:65 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg8-dev arm64 8c-2ubuntu11 [1484 B] 127s Get:66 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg-dev arm64 8c-2ubuntu11 [1482 B] 127s Get:67 http://ftpmaster.internal/ubuntu noble/universe arm64 libaec-dev arm64 1.1.2-1 [18.8 kB] 127s Get:68 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 libssl-dev arm64 3.0.13-0ubuntu1 [2335 kB] 127s Get:69 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 libhdf5-dev arm64 1.10.10+repack-3.1ubuntu3 [3038 kB] 127s Get:70 http://ftpmaster.internal/ubuntu noble/main arm64 python3-lib2to3 all 3.11.5-1 [79.0 kB] 127s Get:71 http://ftpmaster.internal/ubuntu noble/main arm64 python3-distutils all 3.11.5-1 [131 kB] 127s Get:72 http://ftpmaster.internal/ubuntu noble/main arm64 python3-all arm64 3.12.1-0ubuntu2 [906 B] 127s Get:73 http://ftpmaster.internal/ubuntu noble/main arm64 python3-numpy arm64 1:1.24.2-2 [4525 kB] 128s Get:74 http://ftpmaster.internal/ubuntu noble/universe arm64 python3-chemps2 arm64 1.8.12-3.1 [78.5 kB] 129s Fetched 98.0 MB in 3s (29.4 MB/s) 129s dpkg: libpsl5:arm64: dependency problems, but removing anyway as you requested: 129s wget depends on libpsl5 (>= 0.16.0). 129s libcurl4:arm64 depends on libpsl5 (>= 0.16.0). 129s libcurl3-gnutls:arm64 depends on libpsl5 (>= 0.16.0). 129s 129s (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 ... 74760 files and directories currently installed.) 129s Removing libpsl5:arm64 (0.21.2-1build1) ... 129s Selecting previously unselected package libpsl5t64:arm64. 129s (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 ... 74755 files and directories currently installed.) 129s Preparing to unpack .../libpsl5t64_0.21.2-1.1_arm64.deb ... 129s Unpacking libpsl5t64:arm64 (0.21.2-1.1) ... 129s Preparing to unpack .../curl_8.5.0-2ubuntu7_arm64.deb ... 129s Unpacking curl (8.5.0-2ubuntu7) over (8.5.0-2ubuntu2) ... 129s (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 ... 74761 files and directories currently installed.) 129s Removing libcurl4:arm64 (8.5.0-2ubuntu2) ... 130s Selecting previously unselected package libcurl4t64:arm64. 130s (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 ... 74756 files and directories currently installed.) 130s Preparing to unpack .../00-libcurl4t64_8.5.0-2ubuntu7_arm64.deb ... 130s Unpacking libcurl4t64:arm64 (8.5.0-2ubuntu7) ... 130s Selecting previously unselected package libpython3.11-minimal:arm64. 130s Preparing to unpack .../01-libpython3.11-minimal_3.11.8-1_arm64.deb ... 130s Unpacking libpython3.11-minimal:arm64 (3.11.8-1) ... 130s Selecting previously unselected package python3.11-minimal. 130s Preparing to unpack .../02-python3.11-minimal_3.11.8-1_arm64.deb ... 130s Unpacking python3.11-minimal (3.11.8-1) ... 130s Selecting previously unselected package libpython3.11-stdlib:arm64. 130s Preparing to unpack .../03-libpython3.11-stdlib_3.11.8-1_arm64.deb ... 130s Unpacking libpython3.11-stdlib:arm64 (3.11.8-1) ... 130s Selecting previously unselected package python3.11. 130s Preparing to unpack .../04-python3.11_3.11.8-1_arm64.deb ... 130s Unpacking python3.11 (3.11.8-1) ... 130s Selecting previously unselected package libblas3:arm64. 130s Preparing to unpack .../05-libblas3_3.12.0-3_arm64.deb ... 130s Unpacking libblas3:arm64 (3.12.0-3) ... 130s Selecting previously unselected package libgomp1:arm64. 130s Preparing to unpack .../06-libgomp1_14-20240303-1ubuntu1_arm64.deb ... 130s Unpacking libgomp1:arm64 (14-20240303-1ubuntu1) ... 130s Selecting previously unselected package libaec0:arm64. 131s Preparing to unpack .../07-libaec0_1.1.2-1_arm64.deb ... 131s Unpacking libaec0:arm64 (1.1.2-1) ... 131s Selecting previously unselected package libsz2:arm64. 131s Preparing to unpack .../08-libsz2_1.1.2-1_arm64.deb ... 131s Unpacking libsz2:arm64 (1.1.2-1) ... 131s Selecting previously unselected package libhdf5-103-1t64:arm64. 131s Preparing to unpack .../09-libhdf5-103-1t64_1.10.10+repack-3.1ubuntu3_arm64.deb ... 131s Unpacking libhdf5-103-1t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 131s Selecting previously unselected package libgfortran5:arm64. 131s Preparing to unpack .../10-libgfortran5_14-20240303-1ubuntu1_arm64.deb ... 131s Unpacking libgfortran5:arm64 (14-20240303-1ubuntu1) ... 131s Selecting previously unselected package liblapack3:arm64. 131s Preparing to unpack .../11-liblapack3_3.12.0-3_arm64.deb ... 131s Unpacking liblapack3:arm64 (3.12.0-3) ... 131s Selecting previously unselected package libchemps2-3t64:arm64. 131s Preparing to unpack .../12-libchemps2-3t64_1.8.12-3.1_arm64.deb ... 131s Unpacking libchemps2-3t64:arm64 (1.8.12-3.1) ... 131s Selecting previously unselected package chemps2. 131s Preparing to unpack .../13-chemps2_1.8.12-3.1_arm64.deb ... 131s Unpacking chemps2 (1.8.12-3.1) ... 131s Selecting previously unselected package libjsoncpp25:arm64. 131s Preparing to unpack .../14-libjsoncpp25_1.9.5-6_arm64.deb ... 131s Unpacking libjsoncpp25:arm64 (1.9.5-6) ... 131s Selecting previously unselected package librhash0:arm64. 131s Preparing to unpack .../15-librhash0_1.4.3-3_arm64.deb ... 131s Unpacking librhash0:arm64 (1.4.3-3) ... 131s Selecting previously unselected package cmake-data. 131s Preparing to unpack .../16-cmake-data_3.28.3-1_all.deb ... 131s Unpacking cmake-data (3.28.3-1) ... 131s Selecting previously unselected package cmake. 131s Preparing to unpack .../17-cmake_3.28.3-1_arm64.deb ... 131s Unpacking cmake (3.28.3-1) ... 132s Selecting previously unselected package libisl23:arm64. 132s Preparing to unpack .../18-libisl23_0.26-3_arm64.deb ... 132s Unpacking libisl23:arm64 (0.26-3) ... 132s Selecting previously unselected package libmpc3:arm64. 132s Preparing to unpack .../19-libmpc3_1.3.1-1_arm64.deb ... 132s Unpacking libmpc3:arm64 (1.3.1-1) ... 132s Selecting previously unselected package cpp-13-aarch64-linux-gnu. 132s Preparing to unpack .../20-cpp-13-aarch64-linux-gnu_13.2.0-17ubuntu2_arm64.deb ... 132s Unpacking cpp-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 132s Selecting previously unselected package cpp-13. 133s Preparing to unpack .../21-cpp-13_13.2.0-17ubuntu2_arm64.deb ... 133s Unpacking cpp-13 (13.2.0-17ubuntu2) ... 133s Selecting previously unselected package cpp-aarch64-linux-gnu. 133s Preparing to unpack .../22-cpp-aarch64-linux-gnu_4%3a13.2.0-7ubuntu1_arm64.deb ... 133s Unpacking cpp-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 133s Selecting previously unselected package cpp. 133s Preparing to unpack .../23-cpp_4%3a13.2.0-7ubuntu1_arm64.deb ... 133s Unpacking cpp (4:13.2.0-7ubuntu1) ... 133s Selecting previously unselected package libcc1-0:arm64. 133s Preparing to unpack .../24-libcc1-0_14-20240303-1ubuntu1_arm64.deb ... 133s Unpacking libcc1-0:arm64 (14-20240303-1ubuntu1) ... 133s Selecting previously unselected package libitm1:arm64. 133s Preparing to unpack .../25-libitm1_14-20240303-1ubuntu1_arm64.deb ... 133s Unpacking libitm1:arm64 (14-20240303-1ubuntu1) ... 133s Selecting previously unselected package libatomic1:arm64. 133s Preparing to unpack .../26-libatomic1_14-20240303-1ubuntu1_arm64.deb ... 133s Unpacking libatomic1:arm64 (14-20240303-1ubuntu1) ... 133s Selecting previously unselected package libasan8:arm64. 133s Preparing to unpack .../27-libasan8_14-20240303-1ubuntu1_arm64.deb ... 133s Unpacking libasan8:arm64 (14-20240303-1ubuntu1) ... 133s Selecting previously unselected package liblsan0:arm64. 133s Preparing to unpack .../28-liblsan0_14-20240303-1ubuntu1_arm64.deb ... 133s Unpacking liblsan0:arm64 (14-20240303-1ubuntu1) ... 133s Selecting previously unselected package libtsan2:arm64. 133s Preparing to unpack .../29-libtsan2_14-20240303-1ubuntu1_arm64.deb ... 133s Unpacking libtsan2:arm64 (14-20240303-1ubuntu1) ... 133s Selecting previously unselected package libubsan1:arm64. 133s Preparing to unpack .../30-libubsan1_14-20240303-1ubuntu1_arm64.deb ... 133s Unpacking libubsan1:arm64 (14-20240303-1ubuntu1) ... 133s Selecting previously unselected package libhwasan0:arm64. 133s Preparing to unpack .../31-libhwasan0_14-20240303-1ubuntu1_arm64.deb ... 133s Unpacking libhwasan0:arm64 (14-20240303-1ubuntu1) ... 133s Selecting previously unselected package libgcc-13-dev:arm64. 133s Preparing to unpack .../32-libgcc-13-dev_13.2.0-17ubuntu2_arm64.deb ... 133s Unpacking libgcc-13-dev:arm64 (13.2.0-17ubuntu2) ... 133s Selecting previously unselected package gcc-13-aarch64-linux-gnu. 133s Preparing to unpack .../33-gcc-13-aarch64-linux-gnu_13.2.0-17ubuntu2_arm64.deb ... 133s Unpacking gcc-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 134s Selecting previously unselected package gcc-13. 134s Preparing to unpack .../34-gcc-13_13.2.0-17ubuntu2_arm64.deb ... 134s Unpacking gcc-13 (13.2.0-17ubuntu2) ... 134s Selecting previously unselected package gcc-aarch64-linux-gnu. 134s Preparing to unpack .../35-gcc-aarch64-linux-gnu_4%3a13.2.0-7ubuntu1_arm64.deb ... 134s Unpacking gcc-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 134s Selecting previously unselected package gcc. 134s Preparing to unpack .../36-gcc_4%3a13.2.0-7ubuntu1_arm64.deb ... 134s Unpacking gcc (4:13.2.0-7ubuntu1) ... 134s Selecting previously unselected package libc-dev-bin. 134s Preparing to unpack .../37-libc-dev-bin_2.39-0ubuntu2_arm64.deb ... 134s Unpacking libc-dev-bin (2.39-0ubuntu2) ... 134s Selecting previously unselected package linux-libc-dev:arm64. 134s Preparing to unpack .../38-linux-libc-dev_6.8.0-11.11_arm64.deb ... 134s Unpacking linux-libc-dev:arm64 (6.8.0-11.11) ... 134s Selecting previously unselected package libcrypt-dev:arm64. 135s Preparing to unpack .../39-libcrypt-dev_1%3a4.4.36-4_arm64.deb ... 135s Unpacking libcrypt-dev:arm64 (1:4.4.36-4) ... 135s Selecting previously unselected package libtirpc-dev:arm64. 135s Preparing to unpack .../40-libtirpc-dev_1.3.4+ds-1build1_arm64.deb ... 135s Unpacking libtirpc-dev:arm64 (1.3.4+ds-1build1) ... 135s Selecting previously unselected package libnsl-dev:arm64. 135s Preparing to unpack .../41-libnsl-dev_1.3.0-3_arm64.deb ... 135s Unpacking libnsl-dev:arm64 (1.3.0-3) ... 135s Selecting previously unselected package rpcsvc-proto. 135s Preparing to unpack .../42-rpcsvc-proto_1.4.2-0ubuntu6_arm64.deb ... 135s Unpacking rpcsvc-proto (1.4.2-0ubuntu6) ... 135s Selecting previously unselected package libc6-dev:arm64. 135s Preparing to unpack .../43-libc6-dev_2.39-0ubuntu2_arm64.deb ... 135s Unpacking libc6-dev:arm64 (2.39-0ubuntu2) ... 135s Selecting previously unselected package libstdc++-13-dev:arm64. 135s Preparing to unpack .../44-libstdc++-13-dev_13.2.0-17ubuntu2_arm64.deb ... 135s Unpacking libstdc++-13-dev:arm64 (13.2.0-17ubuntu2) ... 135s Selecting previously unselected package g++-13-aarch64-linux-gnu. 135s Preparing to unpack .../45-g++-13-aarch64-linux-gnu_13.2.0-17ubuntu2_arm64.deb ... 135s Unpacking g++-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 135s Selecting previously unselected package g++-13. 135s Preparing to unpack .../46-g++-13_13.2.0-17ubuntu2_arm64.deb ... 135s Unpacking g++-13 (13.2.0-17ubuntu2) ... 135s Selecting previously unselected package g++-aarch64-linux-gnu. 135s Preparing to unpack .../47-g++-aarch64-linux-gnu_4%3a13.2.0-7ubuntu1_arm64.deb ... 135s Unpacking g++-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 135s Selecting previously unselected package g++. 135s Preparing to unpack .../48-g++_4%3a13.2.0-7ubuntu1_arm64.deb ... 135s Unpacking g++ (4:13.2.0-7ubuntu1) ... 135s Selecting previously unselected package hdf5-helpers. 135s Preparing to unpack .../49-hdf5-helpers_1.10.10+repack-3.1ubuntu3_arm64.deb ... 135s Unpacking hdf5-helpers (1.10.10+repack-3.1ubuntu3) ... 135s Selecting previously unselected package libchemps2-dev. 135s Preparing to unpack .../50-libchemps2-dev_1.8.12-3.1_arm64.deb ... 135s Unpacking libchemps2-dev (1.8.12-3.1) ... 135s Selecting previously unselected package libcurl4-openssl-dev:arm64. 136s Preparing to unpack .../51-libcurl4-openssl-dev_8.5.0-2ubuntu7_arm64.deb ... 136s Unpacking libcurl4-openssl-dev:arm64 (8.5.0-2ubuntu7) ... 136s Selecting previously unselected package libhdf5-cpp-103-1t64:arm64. 136s Preparing to unpack .../52-libhdf5-cpp-103-1t64_1.10.10+repack-3.1ubuntu3_arm64.deb ... 136s Unpacking libhdf5-cpp-103-1t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 136s Selecting previously unselected package libhdf5-fortran-102t64:arm64. 136s Preparing to unpack .../53-libhdf5-fortran-102t64_1.10.10+repack-3.1ubuntu3_arm64.deb ... 136s Unpacking libhdf5-fortran-102t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 136s Selecting previously unselected package libhdf5-hl-100t64:arm64. 136s Preparing to unpack .../54-libhdf5-hl-100t64_1.10.10+repack-3.1ubuntu3_arm64.deb ... 136s Unpacking libhdf5-hl-100t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 136s Selecting previously unselected package libhdf5-hl-fortran-100t64:arm64. 136s Preparing to unpack .../55-libhdf5-hl-fortran-100t64_1.10.10+repack-3.1ubuntu3_arm64.deb ... 136s Unpacking libhdf5-hl-fortran-100t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 136s Selecting previously unselected package libhdf5-hl-cpp-100t64:arm64. 136s Preparing to unpack .../56-libhdf5-hl-cpp-100t64_1.10.10+repack-3.1ubuntu3_arm64.deb ... 136s Unpacking libhdf5-hl-cpp-100t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 136s Selecting previously unselected package zlib1g-dev:arm64. 136s Preparing to unpack .../57-zlib1g-dev_1%3a1.3.dfsg-3ubuntu1_arm64.deb ... 136s Unpacking zlib1g-dev:arm64 (1:1.3.dfsg-3ubuntu1) ... 136s Selecting previously unselected package libjpeg-turbo8:arm64. 136s Preparing to unpack .../58-libjpeg-turbo8_2.1.5-2ubuntu1_arm64.deb ... 136s Unpacking libjpeg-turbo8:arm64 (2.1.5-2ubuntu1) ... 136s Selecting previously unselected package libjpeg-turbo8-dev:arm64. 136s Preparing to unpack .../59-libjpeg-turbo8-dev_2.1.5-2ubuntu1_arm64.deb ... 136s Unpacking libjpeg-turbo8-dev:arm64 (2.1.5-2ubuntu1) ... 136s Selecting previously unselected package libjpeg8:arm64. 136s Preparing to unpack .../60-libjpeg8_8c-2ubuntu11_arm64.deb ... 136s Unpacking libjpeg8:arm64 (8c-2ubuntu11) ... 136s Selecting previously unselected package libjpeg8-dev:arm64. 136s Preparing to unpack .../61-libjpeg8-dev_8c-2ubuntu11_arm64.deb ... 136s Unpacking libjpeg8-dev:arm64 (8c-2ubuntu11) ... 136s Selecting previously unselected package libjpeg-dev:arm64. 136s Preparing to unpack .../62-libjpeg-dev_8c-2ubuntu11_arm64.deb ... 136s Unpacking libjpeg-dev:arm64 (8c-2ubuntu11) ... 136s Selecting previously unselected package libaec-dev:arm64. 136s Preparing to unpack .../63-libaec-dev_1.1.2-1_arm64.deb ... 136s Unpacking libaec-dev:arm64 (1.1.2-1) ... 136s Selecting previously unselected package libssl-dev:arm64. 136s Preparing to unpack .../64-libssl-dev_3.0.13-0ubuntu1_arm64.deb ... 136s Unpacking libssl-dev:arm64 (3.0.13-0ubuntu1) ... 136s Selecting previously unselected package libhdf5-dev. 136s Preparing to unpack .../65-libhdf5-dev_1.10.10+repack-3.1ubuntu3_arm64.deb ... 136s Unpacking libhdf5-dev (1.10.10+repack-3.1ubuntu3) ... 137s Selecting previously unselected package python3-lib2to3. 137s Preparing to unpack .../66-python3-lib2to3_3.11.5-1_all.deb ... 137s Unpacking python3-lib2to3 (3.11.5-1) ... 137s Selecting previously unselected package python3-distutils. 137s Preparing to unpack .../67-python3-distutils_3.11.5-1_all.deb ... 137s Unpacking python3-distutils (3.11.5-1) ... 137s Selecting previously unselected package python3-all. 137s Preparing to unpack .../68-python3-all_3.12.1-0ubuntu2_arm64.deb ... 137s Unpacking python3-all (3.12.1-0ubuntu2) ... 137s Selecting previously unselected package python3-numpy. 138s Preparing to unpack .../69-python3-numpy_1%3a1.24.2-2_arm64.deb ... 138s Unpacking python3-numpy (1:1.24.2-2) ... 138s Selecting previously unselected package python3-chemps2:arm64. 138s Preparing to unpack .../70-python3-chemps2_1.8.12-3.1_arm64.deb ... 138s Unpacking python3-chemps2:arm64 (1.8.12-3.1) ... 138s Selecting previously unselected package autopkgtest-satdep. 140s Preparing to unpack .../71-1-autopkgtest-satdep.deb ... 140s Unpacking autopkgtest-satdep (0) ... 142s Setting up hdf5-helpers (1.10.10+repack-3.1ubuntu3) ... 142s Setting up libpsl5t64:arm64 (0.21.2-1.1) ... 142s Setting up linux-libc-dev:arm64 (6.8.0-11.11) ... 142s Setting up libgomp1:arm64 (14-20240303-1ubuntu1) ... 142s Setting up libaec0:arm64 (1.1.2-1) ... 142s Setting up libblas3:arm64 (3.12.0-3) ... 142s 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 142s Setting up libtirpc-dev:arm64 (1.3.4+ds-1build1) ... 142s Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... 142s Setting up libssl-dev:arm64 (3.0.13-0ubuntu1) ... 142s Setting up libmpc3:arm64 (1.3.1-1) ... 142s Setting up libatomic1:arm64 (14-20240303-1ubuntu1) ... 142s Setting up libjsoncpp25:arm64 (1.9.5-6) ... 142s Setting up libjpeg-turbo8:arm64 (2.1.5-2ubuntu1) ... 142s Setting up libgfortran5:arm64 (14-20240303-1ubuntu1) ... 142s Setting up libubsan1:arm64 (14-20240303-1ubuntu1) ... 142s Setting up libnsl-dev:arm64 (1.3.0-3) ... 142s Setting up libhwasan0:arm64 (14-20240303-1ubuntu1) ... 142s Setting up librhash0:arm64 (1.4.3-3) ... 142s Setting up libcrypt-dev:arm64 (1:4.4.36-4) ... 142s Setting up libasan8:arm64 (14-20240303-1ubuntu1) ... 142s Setting up cmake-data (3.28.3-1) ... 142s Setting up libpython3.11-minimal:arm64 (3.11.8-1) ... 142s Setting up libtsan2:arm64 (14-20240303-1ubuntu1) ... 142s Setting up libisl23:arm64 (0.26-3) ... 142s Setting up libc-dev-bin (2.39-0ubuntu2) ... 142s Setting up python3-lib2to3 (3.11.5-1) ... 143s Setting up libcc1-0:arm64 (14-20240303-1ubuntu1) ... 143s Setting up liblsan0:arm64 (14-20240303-1ubuntu1) ... 143s Setting up libsz2:arm64 (1.1.2-1) ... 144s Setting up libitm1:arm64 (14-20240303-1ubuntu1) ... 144s Setting up libjpeg8:arm64 (8c-2ubuntu11) ... 144s Setting up python3-distutils (3.11.5-1) ... 144s python3.12: can't get files for byte-compilation 144s Setting up python3.11-minimal (3.11.8-1) ... 144s Setting up liblapack3:arm64 (3.12.0-3) ... 144s update-alternatives: using /usr/lib/aarch64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/aarch64-linux-gnu/liblapack.so.3 (liblapack.so.3-aarch64-linux-gnu) in auto mode 144s Setting up cpp-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 144s Setting up libcurl4t64:arm64 (8.5.0-2ubuntu7) ... 144s Setting up libpython3.11-stdlib:arm64 (3.11.8-1) ... 144s Setting up libaec-dev:arm64 (1.1.2-1) ... 144s Setting up python3-all (3.12.1-0ubuntu2) ... 144s Setting up cpp-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 144s Setting up libcurl4-openssl-dev:arm64 (8.5.0-2ubuntu7) ... 144s Setting up libgcc-13-dev:arm64 (13.2.0-17ubuntu2) ... 144s Setting up cmake (3.28.3-1) ... 144s Setting up libc6-dev:arm64 (2.39-0ubuntu2) ... 144s Setting up curl (8.5.0-2ubuntu7) ... 144s Setting up libhdf5-103-1t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 144s Setting up libstdc++-13-dev:arm64 (13.2.0-17ubuntu2) ... 144s Setting up libhdf5-hl-100t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 144s Setting up python3.11 (3.11.8-1) ... 145s Setting up libjpeg-turbo8-dev:arm64 (2.1.5-2ubuntu1) ... 145s Setting up cpp-13 (13.2.0-17ubuntu2) ... 145s Setting up libhdf5-cpp-103-1t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 145s Setting up libhdf5-fortran-102t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 145s Setting up gcc-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 145s Setting up gcc-13 (13.2.0-17ubuntu2) ... 145s Setting up python3-numpy (1:1.24.2-2) ... 147s Setting up libchemps2-3t64:arm64 (1.8.12-3.1) ... 147s Setting up zlib1g-dev:arm64 (1:1.3.dfsg-3ubuntu1) ... 147s Setting up chemps2 (1.8.12-3.1) ... 147s Setting up cpp (4:13.2.0-7ubuntu1) ... 147s Setting up libjpeg8-dev:arm64 (8c-2ubuntu11) ... 147s Setting up libhdf5-hl-cpp-100t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 147s Setting up python3-chemps2:arm64 (1.8.12-3.1) ... 147s Setting up g++-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 147s Setting up gcc-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 147s Setting up g++-13 (13.2.0-17ubuntu2) ... 147s Setting up libchemps2-dev (1.8.12-3.1) ... 147s Setting up libjpeg-dev:arm64 (8c-2ubuntu11) ... 147s Setting up libhdf5-hl-fortran-100t64:arm64 (1.10.10+repack-3.1ubuntu3) ... 147s Setting up gcc (4:13.2.0-7ubuntu1) ... 147s Setting up libhdf5-dev (1.10.10+repack-3.1ubuntu3) ... 147s 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 147s Setting up g++-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 147s Setting up g++ (4:13.2.0-7ubuntu1) ... 147s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 147s Setting up autopkgtest-satdep (0) ... 147s Processing triggers for systemd (255.2-3ubuntu2) ... 148s Processing triggers for man-db (2.12.0-3) ... 149s Processing triggers for libc-bin (2.39-0ubuntu2) ... 156s (Reading database ... 83485 files and directories currently installed.) 156s Removing autopkgtest-satdep (0) ... 157s autopkgtest [16:58:45]: test libtest: [----------------------- 157s 157s SRCDIR="$(pwd)" 157s cd $AUTOPKGTEST_TMP 157s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 157s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 157s cp $SRCDIR/debian/tests/CMakeLists.txt . 157s 157s cmake . 158s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 158s Compatibility with CMake < 3.5 will be removed from a future version of 158s CMake. 158s 158s Update the VERSION argument value or use a ... suffix to tell 158s CMake that the project does not need compatibility with older versions. 158s 158s 159s -- The C compiler identification is GNU 13.2.0 160s -- The CXX compiler identification is GNU 13.2.0 160s -- Detecting C compiler ABI info 161s -- Detecting C compiler ABI info - done 161s -- Check for working C compiler: /usr/bin/cc - skipped 161s -- Detecting C compile features 161s -- Detecting C compile features - done 161s -- Detecting CXX compiler ABI info 161s -- Detecting CXX compiler ABI info - done 161s -- Check for working CXX compiler: /usr/bin/c++ - skipped 161s -- Detecting CXX compile features 161s -- Detecting CXX compile features - done 161s -- Configuring done (3.8s) 161s -- Generating done (0.0s) 161s -- Build files have been written to: /tmp/autopkgtest.orCUQx/autopkgtest_tmp 161s make 162s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 162s [100%] Linking CXX executable upstream 163s [100%] Built target upstream 163s make test 163s Running tests... 163s Test project /tmp/autopkgtest.orCUQx/autopkgtest_tmp 163s Start 1: upstream 172s 1/1 Test #1: upstream ......................... Passed 9.02 sec 172s 172s 100% tests passed, 0 tests failed out of 1 172s 172s Total Test time (real) = 9.12 sec 172s 172s 173s autopkgtest [16:59:01]: test libtest: -----------------------] 173s autopkgtest [16:59:01]: test libtest: - - - - - - - - - - results - - - - - - - - - - 173s libtest PASS 174s autopkgtest [16:59:02]: test pytest: preparing testbed 175s Reading package lists... 175s Building dependency tree... 175s Reading state information... 176s Starting pkgProblemResolver with broken count: 0 176s Starting 2 pkgProblemResolver with broken count: 0 176s Done 176s The following NEW packages will be installed: 176s autopkgtest-satdep 176s 0 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 176s Need to get 0 B/760 B of archives. 176s After this operation, 0 B of additional disk space will be used. 176s Get:1 /tmp/autopkgtest.orCUQx/2-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [760 B] 177s Selecting previously unselected package autopkgtest-satdep. 177s (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 ... 83485 files and directories currently installed.) 177s Preparing to unpack .../2-autopkgtest-satdep.deb ... 177s Unpacking autopkgtest-satdep (0) ... 177s Setting up autopkgtest-satdep (0) ... 180s (Reading database ... 83485 files and directories currently installed.) 180s Removing autopkgtest-satdep (0) ... 181s autopkgtest [16:59:09]: test pytest: [----------------------- 181s 181s SRCDIR="$(pwd)" 181s cd $AUTOPKGTEST_TMP 181s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 181s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 181s 181s python3 pytest.py 182s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 182s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 182s 182s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 182s Copyright (C) 2013-2021 Sebastian Wouters 182s 182s This program is free software; you can redistribute it and/or modify 182s it under the terms of the GNU General Public License as published by 182s the Free Software Foundation; either version 2 of the License, or 182s (at your option) any later version. 182s 182s This program is distributed in the hope that it will be useful, 182s but WITHOUT ANY WARRANTY; without even the implied warranty of 182s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 182s GNU General Public License for more details. 182s 182s You should have received a copy of the GNU General Public License along 182s with this program; if not, write to the Free Software Foundation, Inc., 182s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 182s 182s Stats: nIt(DAVIDSON) = 10 182s Energy at sites (7, 8) is -31.5504685532297 182s Stats: nIt(DAVIDSON) = 15 182s Energy at sites (6, 7) is -33.7786251768618 182s Stats: nIt(DAVIDSON) = 29 182s Energy at sites (5, 6) is -37.6655423462446 182s Stats: nIt(DAVIDSON) = 18 182s Energy at sites (4, 5) is -38.6443672238211 182s Stats: nIt(DAVIDSON) = 29 182s Energy at sites (3, 4) is -39.8066221100072 182s Stats: nIt(DAVIDSON) = 12 182s Energy at sites (2, 3) is -39.8067467526695 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (1, 2) is -39.8067467494333 182s ****************************************************************** 182s *** Information on left sweep 0 of instruction 0: 182s *** Elapsed wall time = 0.190055 seconds 182s *** |--> S.join = 0.000336 seconds 182s *** |--> S.solve = 0.17213 seconds 182s *** |--> S.split = 0.00075 seconds 182s *** |--> Tensor update = 0.016733 seconds 182s *** |--> create = 0.004309 seconds 182s *** |--> destroy = 0.000451 seconds 182s *** |--> disk write = 0.005126 seconds 182s *** |--> disk read = 0.003499 seconds 182s *** |--> calc = 0.00333 seconds 182s *** Disk write bandwidth = 64.0416675557208 MB/s 182s *** Disk read bandwidth = 94.1474698686232 MB/s 182s *** Minimum energy = -39.8067467526695 182s *** Maximum discarded weight = 0 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (0, 1) is -39.8067467494333 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (1, 2) is -39.8067467494333 182s Stats: nIt(DAVIDSON) = 3 182s Energy at sites (2, 3) is -39.8067467526744 182s Stats: nIt(DAVIDSON) = 6 182s Energy at sites (3, 4) is -39.8068078406806 182s Stats: nIt(DAVIDSON) = 5 182s Energy at sites (4, 5) is -39.8067888389068 182s Stats: nIt(DAVIDSON) = 3 182s Energy at sites (5, 6) is -39.8067870206754 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -39.8067870206754 182s ****************************************************************** 182s *** Information on right sweep 0 of instruction 0: 182s *** Elapsed wall time = 0.051853 seconds 182s *** |--> S.join = 0.000427 seconds 182s *** |--> S.solve = 0.034867 seconds 182s *** |--> S.split = 0.000747 seconds 182s *** |--> Tensor update = 0.015722 seconds 182s *** |--> create = 0.004343 seconds 182s *** |--> destroy = 0.000478 seconds 182s *** |--> disk write = 0.00487 seconds 182s *** |--> disk read = 0.003666 seconds 182s *** |--> calc = 0.002347 seconds 182s *** Disk write bandwidth = 57.70767493904 MB/s 182s *** Disk read bandwidth = 89.5465324306124 MB/s 182s *** Minimum energy = -39.8068078406806 182s *** Maximum discarded weight = 3.78984038114225e-06 182s *** Energy difference with respect to previous leftright sweep = 39.8067870206754 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (7, 8) is -39.8067870206755 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -39.8067870206752 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (5, 6) is -39.8067870206727 182s Stats: nIt(DAVIDSON) = 4 182s Energy at sites (4, 5) is -39.8067888388913 182s Stats: nIt(DAVIDSON) = 6 182s Energy at sites (3, 4) is -39.806810113627 182s Stats: nIt(DAVIDSON) = 4 182s Energy at sites (2, 3) is -39.8067854958091 182s Stats: nIt(DAVIDSON) = 2 182s Energy at sites (1, 2) is -39.8067854947745 182s ****************************************************************** 182s *** Information on left sweep 1 of instruction 0: 182s *** Elapsed wall time = 0.052312 seconds 182s *** |--> S.join = 0.000414 seconds 182s *** |--> S.solve = 0.032986 seconds 182s *** |--> S.split = 0.0009 seconds 182s *** |--> Tensor update = 0.017901 seconds 182s *** |--> create = 0.004361 seconds 182s *** |--> destroy = 0.000485 seconds 182s *** |--> disk write = 0.005044 seconds 182s *** |--> disk read = 0.003797 seconds 182s *** |--> calc = 0.0042 seconds 182s *** Disk write bandwidth = 55.1648786576564 MB/s 182s *** Disk read bandwidth = 74.0153744938438 MB/s 182s *** Minimum energy = -39.806810113627 182s *** Maximum discarded weight = 3.71304150436718e-06 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (0, 1) is -39.8067854947317 182s Stats: nIt(DAVIDSON) = 2 182s Energy at sites (1, 2) is -39.8067854947745 182s Stats: nIt(DAVIDSON) = 3 182s Energy at sites (2, 3) is -39.8067854958113 182s Stats: nIt(DAVIDSON) = 6 182s Energy at sites (3, 4) is -39.806810105591 182s Stats: nIt(DAVIDSON) = 5 182s Energy at sites (4, 5) is -39.806788843372 182s Stats: nIt(DAVIDSON) = 3 182s Energy at sites (5, 6) is -39.8067870282397 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -39.8067870282311 182s ****************************************************************** 182s *** Information on right sweep 1 of instruction 0: 182s *** Elapsed wall time = 0.052681 seconds 182s *** |--> S.join = 0.000383 seconds 182s *** |--> S.solve = 0.035521 seconds 182s *** |--> S.split = 0.000742 seconds 182s *** |--> Tensor update = 0.015943 seconds 182s *** |--> create = 0.00453 seconds 182s *** |--> destroy = 0.000491 seconds 182s *** |--> disk write = 0.00496 seconds 182s *** |--> disk read = 0.003578 seconds 182s *** |--> calc = 0.002364 seconds 182s *** Disk write bandwidth = 56.3298502276021 MB/s 182s *** Disk read bandwidth = 77.7673694659639 MB/s 182s *** Minimum energy = -39.806810105591 182s *** Maximum discarded weight = 3.71437264683972e-06 182s *** Energy difference with respect to previous leftright sweep = 7.55569828925218e-09 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (7, 8) is -39.8067870282301 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -39.8067870282299 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (5, 6) is -39.806787028227 182s Stats: nIt(DAVIDSON) = 4 182s Energy at sites (4, 5) is -39.8067888433516 182s Stats: nIt(DAVIDSON) = 6 182s Energy at sites (3, 4) is -39.8068101054254 182s Stats: nIt(DAVIDSON) = 4 182s Energy at sites (2, 3) is -39.8067854949654 182s Stats: nIt(DAVIDSON) = 2 182s Energy at sites (1, 2) is -39.8067854935544 182s ****************************************************************** 182s *** Information on left sweep 2 of instruction 0: 182s *** Elapsed wall time = 0.051836 seconds 182s *** |--> S.join = 0.000388 seconds 182s *** |--> S.solve = 0.034611 seconds 182s *** |--> S.split = 0.00073 seconds 182s *** |--> Tensor update = 0.016042 seconds 182s *** |--> create = 0.004392 seconds 182s *** |--> destroy = 0.00047 seconds 182s *** |--> disk write = 0.004789 seconds 182s *** |--> disk read = 0.00368 seconds 182s *** |--> calc = 0.002694 seconds 182s *** Disk write bandwidth = 58.4447625336057 MB/s 182s *** Disk read bandwidth = 75.9228416111158 MB/s 182s *** Minimum energy = -39.8068101054254 182s *** Maximum discarded weight = 3.7136985913583e-06 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 2 182s Energy at sites (0, 1) is -39.8067854935255 182s Stats: nIt(DAVIDSON) = 2 182s Energy at sites (1, 2) is -39.8067854935545 182s Stats: nIt(DAVIDSON) = 3 182s Energy at sites (2, 3) is -39.806785494967 182s Stats: nIt(DAVIDSON) = 6 182s Energy at sites (3, 4) is -39.806810103509 182s Stats: nIt(DAVIDSON) = 5 182s Energy at sites (4, 5) is -39.8067888434769 182s Stats: nIt(DAVIDSON) = 3 182s Energy at sites (5, 6) is -39.806787028412 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -39.8067870284001 182s ****************************************************************** 182s *** Information on right sweep 2 of instruction 0: 182s *** Elapsed wall time = 0.05326 seconds 182s *** |--> S.join = 0.000447 seconds 182s *** |--> S.solve = 0.035684 seconds 182s *** |--> S.split = 0.000876 seconds 182s *** |--> Tensor update = 0.016147 seconds 182s *** |--> create = 0.004466 seconds 182s *** |--> destroy = 0.000628 seconds 182s *** |--> disk write = 0.004829 seconds 182s *** |--> disk read = 0.003797 seconds 182s *** |--> calc = 0.002408 seconds 182s *** Disk write bandwidth = 57.8579534331966 MB/s 182s *** Disk read bandwidth = 73.7139762374078 MB/s 182s *** Minimum energy = -39.806810103509 182s *** Maximum discarded weight = 3.71516826181213e-06 182s *** Energy difference with respect to previous leftright sweep = 1.69066538546758e-10 182s ****************************************************************** 182s *** Information on completed instruction 0: 182s *** The reduced virtual dimension DSU(2) = 30 182s *** The total number of reduced MPS variables = 1171 182s *** Minimum energy encountered during all instructions = -39.806810113627 182s *** Minimum energy encountered during the last sweep = -39.806810103509 182s *** Maximum discarded weight during the last sweep = 3.71516826181213e-06 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (7, 8) is -39.8067870283988 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -39.8067870283988 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (5, 6) is -39.8067870283988 182s Stats: nIt(DAVIDSON) = 4 182s Energy at sites (4, 5) is -39.8067888434565 182s Stats: nIt(DAVIDSON) = 6 182s Energy at sites (3, 4) is -39.8068129912781 182s Stats: nIt(DAVIDSON) = 4 182s Energy at sites (2, 3) is -39.8068131148422 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (1, 2) is -39.8068131148422 182s ****************************************************************** 182s *** Information on left sweep 0 of instruction 1: 182s *** Elapsed wall time = 0.067472 seconds 182s *** |--> S.join = 0.000402 seconds 182s *** |--> S.solve = 0.045255 seconds 182s *** |--> S.split = 0.000829 seconds 182s *** |--> Tensor update = 0.020899 seconds 182s *** |--> create = 0.004512 seconds 182s *** |--> destroy = 0.00115 seconds 182s *** |--> disk write = 0.00591 seconds 182s *** |--> disk read = 0.003684 seconds 182s *** |--> calc = 0.005618 seconds 182s *** Disk write bandwidth = 146.93232760615 MB/s 182s *** Disk read bandwidth = 75.8404063867824 MB/s 182s *** Minimum energy = -39.8068131148422 182s *** Maximum discarded weight = 0 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (0, 1) is -39.8068131148422 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (1, 2) is -39.8068131148422 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (2, 3) is -39.8068131148422 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (3, 4) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (4, 5) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (5, 6) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -39.8068131148423 182s ****************************************************************** 182s *** Information on right sweep 0 of instruction 1: 182s *** Elapsed wall time = 0.034091 seconds 182s *** |--> S.join = 0.000396 seconds 182s *** |--> S.solve = 0.013079 seconds 182s *** |--> S.split = 0.001061 seconds 182s *** |--> Tensor update = 0.019455 seconds 182s *** |--> create = 0.00454 seconds 182s *** |--> destroy = 0.000688 seconds 182s *** |--> disk write = 0.005718 seconds 182s *** |--> disk read = 0.004007 seconds 182s *** |--> calc = 0.004485 seconds 182s *** Disk write bandwidth = 152.066188410639 MB/s 182s *** Disk read bandwidth = 216.713265822896 MB/s 182s *** Minimum energy = -39.8068131148423 182s *** Maximum discarded weight = 0 182s *** Energy difference with respect to previous leftright sweep = 2.6086442154849e-05 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (7, 8) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (5, 6) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (4, 5) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (3, 4) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (2, 3) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (1, 2) is -39.8068131148423 182s ****************************************************************** 182s *** Information on left sweep 1 of instruction 1: 182s *** Elapsed wall time = 0.034602 seconds 182s *** |--> S.join = 0.000437 seconds 182s *** |--> S.solve = 0.013053 seconds 182s *** |--> S.split = 0.000919 seconds 182s *** |--> Tensor update = 0.020117 seconds 182s *** |--> create = 0.004489 seconds 182s *** |--> destroy = 0.000635 seconds 182s *** |--> disk write = 0.005545 seconds 182s *** |--> disk read = 0.003946 seconds 182s *** |--> calc = 0.00548 seconds 182s *** Disk write bandwidth = 156.604158007636 MB/s 182s *** Disk read bandwidth = 220.353387058295 MB/s 182s *** Minimum energy = -39.8068131148423 182s *** Maximum discarded weight = 0 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (0, 1) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (1, 2) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (2, 3) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (3, 4) is -39.8068131148423 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (4, 5) is -39.8068131148422 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (5, 6) is -39.8068131148422 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -39.8068131148422 182s ****************************************************************** 182s *** Information on right sweep 1 of instruction 1: 182s *** Elapsed wall time = 0.03381 seconds 182s *** |--> S.join = 0.000441 seconds 182s *** |--> S.solve = 0.013267 seconds 182s *** |--> S.split = 0.000835 seconds 182s *** |--> Tensor update = 0.019189 seconds 182s *** |--> create = 0.004453 seconds 182s *** |--> destroy = 0.000681 seconds 182s *** |--> disk write = 0.005741 seconds 182s *** |--> disk read = 0.003791 seconds 182s *** |--> calc = 0.004501 seconds 182s *** Disk write bandwidth = 151.456970097898 MB/s 182s *** Disk read bandwidth = 229.06094860257 MB/s 182s *** Minimum energy = -39.8068131148423 182s *** Maximum discarded weight = 0 182s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-14 182s ****************************************************************** 182s *** Information on completed instruction 1: 182s *** The reduced virtual dimension DSU(2) = 1000 182s *** The total number of reduced MPS variables = 3039 182s *** Minimum energy encountered during all instructions = -39.8068131148423 182s *** Minimum energy encountered during the last sweep = -39.8068131148423 182s *** Maximum discarded weight during the last sweep = 0 182s ****************************************************************** 182s ******************************************** 182s *** 2-RDM and Correlations calculation *** 182s ******************************************** 182s N(N-1) = 90 182s Double trace of DMRG 2-RDM = 90.0000000000001 182s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148423 182s NOON of irrep A1 = [ 1.99996665504065 , 1.98461561868028 , 1.97509346938738 , 0.0231250678899138 , 0.0207621007533077 ]. 182s NOON of irrep B1 = [ 1.97509347188262 , 0.0231250722094504 ]. 182s NOON of irrep B2 = [ 1.97509347193485 , 0.0231250722215508 ]. 182s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356264723517268 , 0.0847582841788949 , 0.12093437141195 , 0.113929828399811 , 0.107031840508174 , 0.108124273744955 , 0.103689942225661 , 0.108124273741223 , 0.103689942377845 ]. 182s Idistance(0) = 0.834026522817252 182s Idistance(1) = 2.05210403496001 182s Idistance(2) = 7.44397989486166 182s *************************************************** 182s *** Timing information 2-RDM and Correlations *** 182s *************************************************** 182s *** Elapsed wall time = 0.055718 seconds 182s *** |--> MPS gauge change = 0.000733 seconds 182s *** |--> Diagram calc = 0.009532 seconds 182s *** |--> Tensor update = 0.04502 seconds 182s *** |--> create = 0.010369 seconds 182s *** |--> destroy = 0.001463 seconds 182s *** |--> disk write = 0.012469 seconds 182s *** |--> disk read = 0.009154 seconds 182s *** |--> calc = 0.011491 seconds 182s *** Disk write bandwidth = 141.065173661932 MB/s 182s *** Disk read bandwidth = 192.150060125696 MB/s 182s *************************************************** 182s FCI::Startup : Number of variables in the FCI vector = 4076 182s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 182s FCI::matvec : Wall time = 0.003351 seconds 182s FCI::matvec : Wall time = 0.003346 seconds 182s FCI::matvec : Wall time = 0.003972 seconds 182s FCI::matvec : Wall time = 0.003283 seconds 182s FCI::matvec : Wall time = 0.003342 seconds 182s FCI::matvec : Wall time = 0.003273 seconds 182s FCI::matvec : Wall time = 0.003277 seconds 182s FCI::matvec : Wall time = 0.003254 seconds 182s FCI::matvec : Wall time = 0.003248 seconds 182s FCI::matvec : Wall time = 0.003661 seconds 182s FCI::matvec : Wall time = 0.003333 seconds 182s FCI::matvec : Wall time = 0.003294 seconds 182s FCI::matvec : Wall time = 0.003192 seconds 182s FCI::matvec : Wall time = 0.003166 seconds 182s FCI::matvec : Wall time = 0.003293 seconds 182s FCI::matvec : Wall time = 0.003264 seconds 182s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 182s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.04323363625724e-18 and intended S(S+1) = 0 182s FCI::Fill2RDM : Wall time = 0.012479 seconds 182s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 182s Info on DMRG::operators rm call to system: 0 182s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.1834568117191737e-06 182s ================> Did test 3 succeed : yes 182s 183s autopkgtest [16:59:11]: test pytest: -----------------------] 183s autopkgtest [16:59:11]: test pytest: - - - - - - - - - - results - - - - - - - - - - 183s pytest PASS 184s autopkgtest [16:59:12]: test bintest: preparing testbed 185s Reading package lists... 186s Building dependency tree... 186s Reading state information... 186s Starting pkgProblemResolver with broken count: 0 186s Starting 2 pkgProblemResolver with broken count: 0 186s Done 187s The following NEW packages will be installed: 187s autopkgtest-satdep 187s 0 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 187s Need to get 0 B/760 B of archives. 187s After this operation, 0 B of additional disk space will be used. 187s Get:1 /tmp/autopkgtest.orCUQx/3-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [760 B] 189s Selecting previously unselected package autopkgtest-satdep. 189s (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 ... 83485 files and directories currently installed.) 189s Preparing to unpack .../3-autopkgtest-satdep.deb ... 189s Unpacking autopkgtest-satdep (0) ... 189s Setting up autopkgtest-satdep (0) ... 193s (Reading database ... 83485 files and directories currently installed.) 193s Removing autopkgtest-satdep (0) ... 194s autopkgtest [16:59:22]: test bintest: [----------------------- 194s 194s SRCDIR="$(pwd)" 194s cd $AUTOPKGTEST_TMP 194s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 194s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 194s 194s chemps2 --file=bintest.input 194s 194s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 194s 194s FCIDUMP = N2.CCPVDZ.FCIDUMP 194s GROUP = d2h 194s MULTIPLICITY = 1 194s NELECTRONS = 14 194s IRREP = Ag 194s EXCITATION = 0 194s SWEEP_STATES = [ 500 ; 1000 ] 194s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 194s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 194s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 194s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 194s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 194s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 194s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 194s SCF_STATE_AVG = FALSE 194s SCF_DIIS_THR = 0.01 194s SCF_GRAD_THR = 1e-07 194s SCF_MAX_ITER = 50 194s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 194s SCF_MOLDEN = 194s CASPT2_CALC = TRUE 194s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 194s CASPT2_IPEA = 0 194s CASPT2_IMAG = 0 194s CASPT2_CHECKPT = TRUE 194s CASPT2_CUMUL = FALSE 194s PRINT_CORR = FALSE 194s TMP_FOLDER = /tmp 194s 194s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 194s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 194s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 194s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 194s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 194s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 194s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 194s EdmistonRuedenberg::Optimize : Cost function at start = 6.04788137751032 194s Cost function at stop = 6.99966515471459 194s Gradient norm = 1.02125704993461e-09 after 11 iterations. 194s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.320872076398173 194s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958621676 194s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 194s 194s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 194s Copyright (C) 2013-2021 Sebastian Wouters 194s 194s This program is free software; you can redistribute it and/or modify 194s it under the terms of the GNU General Public License as published by 194s the Free Software Foundation; either version 2 of the License, or 194s (at your option) any later version. 194s 194s This program is distributed in the hope that it will be useful, 194s but WITHOUT ANY WARRANTY; without even the implied warranty of 194s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 194s GNU General Public License for more details. 194s 194s You should have received a copy of the GNU General Public License along 194s with this program; if not, write to the Free Software Foundation, Inc., 194s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 194s 194s Stats: nIt(DAVIDSON) = 8 194s Energy at sites (10, 11) is -102.4672877556 194s Stats: nIt(DAVIDSON) = 15 194s Energy at sites (9, 10) is -102.943657021744 194s Stats: nIt(DAVIDSON) = 17 194s Energy at sites (8, 9) is -104.219853085373 194s Stats: nIt(DAVIDSON) = 14 194s Energy at sites (7, 8) is -106.201923843267 195s Stats: nIt(DAVIDSON) = 24 195s Energy at sites (6, 7) is -108.184747227651 199s Stats: nIt(DAVIDSON) = 32 199s Energy at sites (5, 6) is -109.099684831612 199s Stats: nIt(DAVIDSON) = 7 199s Energy at sites (4, 5) is -109.099687575557 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (3, 4) is -109.099687575557 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (2, 3) is -109.099687575557 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (1, 2) is -109.099687575557 199s ****************************************************************** 199s *** Information on left sweep 0 of instruction 0: 199s *** Elapsed wall time = 5.14777 seconds 199s *** |--> S.join = 0.001768 seconds 199s *** |--> S.solve = 4.920265 seconds 199s *** |--> S.split = 0.008353 seconds 199s *** |--> Tensor update = 0.217204 seconds 199s *** |--> create = 0.024705 seconds 199s *** |--> destroy = 0.002377 seconds 199s *** |--> disk write = 0.041553 seconds 199s *** |--> disk read = 0.011872 seconds 199s *** |--> calc = 0.136655 seconds 199s *** Disk write bandwidth = 456.165562231894 MB/s 199s *** Disk read bandwidth = 1596.86852015575 MB/s 199s *** Minimum energy = -109.099687575557 199s *** Maximum discarded weight = 0 199s ****************************************************************** 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (0, 1) is -109.099687575557 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (1, 2) is -109.099687575557 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (2, 3) is -109.099687575557 199s Stats: nIt(DAVIDSON) = 1 199s Energy at sites (3, 4) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (4, 5) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (5, 6) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (6, 7) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (7, 8) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (8, 9) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (9, 10) is -109.099687575557 200s ****************************************************************** 200s *** Information on right sweep 0 of instruction 0: 200s *** Elapsed wall time = 0.464478 seconds 200s *** |--> S.join = 0.001799 seconds 200s *** |--> S.solve = 0.268584 seconds 200s *** |--> S.split = 0.006926 seconds 200s *** |--> Tensor update = 0.187031 seconds 200s *** |--> create = 0.024728 seconds 200s *** |--> destroy = 0.002143 seconds 200s *** |--> disk write = 0.028352 seconds 200s *** |--> disk read = 0.012298 seconds 200s *** |--> calc = 0.119468 seconds 200s *** Disk write bandwidth = 668.66616363181 MB/s 200s *** Disk read bandwidth = 1541.31140083118 MB/s 200s *** Minimum energy = -109.099687575557 200s *** Maximum discarded weight = 0 200s *** Energy difference with respect to previous leftright sweep = 109.099687575557 200s ****************************************************************** 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (10, 11) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (9, 10) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (8, 9) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (7, 8) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (6, 7) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (5, 6) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (4, 5) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (3, 4) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (2, 3) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (1, 2) is -109.099687575557 200s ****************************************************************** 200s *** Information on left sweep 1 of instruction 0: 200s *** Elapsed wall time = 0.476964 seconds 200s *** |--> S.join = 0.001745 seconds 200s *** |--> S.solve = 0.268199 seconds 200s *** |--> S.split = 0.00704 seconds 200s *** |--> Tensor update = 0.199812 seconds 200s *** |--> create = 0.024754 seconds 200s *** |--> destroy = 0.002022 seconds 200s *** |--> disk write = 0.028953 seconds 200s *** |--> disk read = 0.012359 seconds 200s *** |--> calc = 0.131686 seconds 200s *** Disk write bandwidth = 654.683369855347 MB/s 200s *** Disk read bandwidth = 1533.94474239737 MB/s 200s *** Minimum energy = -109.099687575557 200s *** Maximum discarded weight = 0 200s ****************************************************************** 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (0, 1) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (1, 2) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (2, 3) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (3, 4) is -109.099687575557 200s Stats: nIt(DAVIDSON) = 1 200s Energy at sites (4, 5) is -109.099687575557 201s Stats: nIt(DAVIDSON) = 1 201s Energy at sites (5, 6) is -109.099687575557 201s Stats: nIt(DAVIDSON) = 1 201s Energy at sites (6, 7) is -109.099687575557 201s Stats: nIt(DAVIDSON) = 1 201s Energy at sites (7, 8) is -109.099687575557 201s Stats: nIt(DAVIDSON) = 1 201s Energy at sites (8, 9) is -109.099687575557 201s Stats: nIt(DAVIDSON) = 1 201s Energy at sites (9, 10) is -109.099687575557 201s ****************************************************************** 201s *** Information on right sweep 1 of instruction 0: 201s *** Elapsed wall time = 0.483402 seconds 201s *** |--> S.join = 0.001778 seconds 201s *** |--> S.solve = 0.269639 seconds 201s *** |--> S.split = 0.007124 seconds 201s *** |--> Tensor update = 0.204388 seconds 201s *** |--> create = 0.024868 seconds 201s *** |--> destroy = 0.001925 seconds 201s *** |--> disk write = 0.027932 seconds 201s *** |--> disk read = 0.012569 seconds 201s *** |--> calc = 0.13705 seconds 201s *** Disk write bandwidth = 678.720573939892 MB/s 201s *** Disk read bandwidth = 1508.07921134711 MB/s 201s *** Minimum energy = -109.099687575557 201s *** Maximum discarded weight = 0 201s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 201s ****************************************************************** 201s *** Information on completed instruction 0: 201s *** The reduced virtual dimension DSU(2) = 500 201s *** The total number of reduced MPS variables = 42088 201s *** Minimum energy encountered during all instructions = -109.099687575557 201s *** Minimum energy encountered during the last sweep = -109.099687575557 201s *** Maximum discarded weight during the last sweep = 0 201s ****************************************************************** 201s Stats: nIt(DAVIDSON) = 6 201s Energy at sites (10, 11) is -109.099687575557 201s Stats: nIt(DAVIDSON) = 8 201s Energy at sites (9, 10) is -109.099687575559 201s Stats: nIt(DAVIDSON) = 9 201s Energy at sites (8, 9) is -109.09968757556 201s Stats: nIt(DAVIDSON) = 12 201s Energy at sites (7, 8) is -109.099687575562 201s Stats: nIt(DAVIDSON) = 15 201s Energy at sites (6, 7) is -109.099687575568 203s Stats: nIt(DAVIDSON) = 15 203s Energy at sites (5, 6) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 8 204s Energy at sites (4, 5) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (3, 4) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (2, 3) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (1, 2) is -109.099687575573 204s ****************************************************************** 204s *** Information on left sweep 0 of instruction 1: 204s *** Elapsed wall time = 3.221256 seconds 204s *** |--> S.join = 0.001784 seconds 204s *** |--> S.solve = 2.909603 seconds 204s *** |--> S.split = 0.05083 seconds 204s *** |--> Tensor update = 0.258849 seconds 204s *** |--> create = 0.024551 seconds 204s *** |--> destroy = 0.002072 seconds 204s *** |--> disk write = 0.049216 seconds 204s *** |--> disk read = 0.012284 seconds 204s *** |--> calc = 0.170683 seconds 204s *** Disk write bandwidth = 385.13994650971 MB/s 204s *** Disk read bandwidth = 1543.31024676726 MB/s 204s *** Minimum energy = -109.099687575573 204s *** Maximum discarded weight = 0 204s ****************************************************************** 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (0, 1) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (1, 2) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (2, 3) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (3, 4) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (4, 5) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (5, 6) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (6, 7) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (7, 8) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (8, 9) is -109.099687575573 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (9, 10) is -109.099687575573 204s ****************************************************************** 204s *** Information on right sweep 0 of instruction 1: 204s *** Elapsed wall time = 0.468018 seconds 204s *** |--> S.join = 0.001747 seconds 204s *** |--> S.solve = 0.270446 seconds 204s *** |--> S.split = 0.006857 seconds 204s *** |--> Tensor update = 0.188759 seconds 204s *** |--> create = 0.024747 seconds 204s *** |--> destroy = 0.002284 seconds 204s *** |--> disk write = 0.028859 seconds 204s *** |--> disk read = 0.012176 seconds 204s *** |--> calc = 0.120648 seconds 204s *** Disk write bandwidth = 656.918918579613 MB/s 204s *** Disk read bandwidth = 1556.75489548471 MB/s 204s *** Minimum energy = -109.099687575573 204s *** Maximum discarded weight = 0 204s *** Energy difference with respect to previous leftright sweep = 1.59303681357414e-11 204s ****************************************************************** 204s *** Information on completed instruction 1: 204s *** The reduced virtual dimension DSU(2) = 1000 204s *** The total number of reduced MPS variables = 42088 204s *** Minimum energy encountered during all instructions = -109.099687575573 204s *** Minimum energy encountered during the last sweep = -109.099687575573 204s *** Maximum discarded weight during the last sweep = 0 204s ****************************************************************** 204s ******************************************** 204s *** 2-RDM and Correlations calculation *** 204s ******************************************** 205s N(N-1) = 90 205s Double trace of DMRG 2-RDM = 89.9999999999999 205s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 205s NOON of irrep Ag = [ 1.99138016939325 , 1.97745435178428 , 0.00881882832732797 , 0.00388042269327053 ]. 205s NOON of irrep B2g = [ 0.0590230249082247 ]. 205s NOON of irrep B3g = [ 0.0590230249082243 ]. 205s NOON of irrep B1u = [ 1.97882815432499 , 0.0197796460312822 , 0.00616290734184663 , 0.000472709373571318 ]. 205s NOON of irrep B2u = [ 1.94758838045686 ]. 205s NOON of irrep B3u = [ 1.94758838045686 ]. 205s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039928047566 , 1.34276475236834 , 0.843681999453106 , 1.11065680508358 , 0.219549550729046 , 0.219549550729045 , 0.651846652735636 , 1.11454423405092 , 1.38528984303266 , 0.840595716723024 , 0.205893588661825 , 0.205893588661823 ]. 205s Idistance(0) = 8.1562198244053 205s Idistance(1) = 11.0509321243242 205s Idistance(2) = 19.67103459856 205s *************************************************** 205s *** Timing information 2-RDM and Correlations *** 205s *************************************************** 205s *** Elapsed wall time = 0.574593 seconds 205s *** |--> MPS gauge change = 0.003589 seconds 205s *** |--> Diagram calc = 0.128421 seconds 205s *** |--> Tensor update = 0.441418 seconds 205s *** |--> create = 0.054129 seconds 205s *** |--> destroy = 0.006451 seconds 205s *** |--> disk write = 0.058486 seconds 205s *** |--> disk read = 0.027916 seconds 205s *** |--> calc = 0.294259 seconds 205s *** Disk write bandwidth = 648.650376883063 MB/s 205s *** Disk read bandwidth = 1358.9685464387 MB/s 205s *************************************************** 205s Info on DMRG::operators rm call to system: 0 205s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383166 205s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 26 Davidson iterations. 205s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996935957 205s EdmistonRuedenberg::Optimize : Cost function at start = 6.68997799630797 205s Cost function at stop = 7.43226221253519 205s Gradient norm = 6.23808588053242e-16 after 9 iterations. 205s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.253310787452334 205s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659830839 205s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 205s 205s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 205s Copyright (C) 2013-2021 Sebastian Wouters 205s 205s This program is free software; you can redistribute it and/or modify 205s it under the terms of the GNU General Public License as published by 205s the Free Software Foundation; either version 2 of the License, or 205s (at your option) any later version. 205s 205s This program is distributed in the hope that it will be useful, 205s but WITHOUT ANY WARRANTY; without even the implied warranty of 205s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 205s GNU General Public License for more details. 205s 205s You should have received a copy of the GNU General Public License along 205s with this program; if not, write to the Free Software Foundation, Inc., 205s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 205s 206s Stats: nIt(DAVIDSON) = 8 206s Energy at sites (10, 11) is -102.896652343981 206s Stats: nIt(DAVIDSON) = 10 206s Energy at sites (9, 10) is -104.202312049964 206s Stats: nIt(DAVIDSON) = 8 206s Energy at sites (8, 9) is -105.144958035579 206s Stats: nIt(DAVIDSON) = 12 206s Energy at sites (7, 8) is -105.606179671617 206s Stats: nIt(DAVIDSON) = 26 206s Energy at sites (6, 7) is -107.753950231259 210s Stats: nIt(DAVIDSON) = 31 210s Energy at sites (5, 6) is -109.143306922339 211s Stats: nIt(DAVIDSON) = 8 211s Energy at sites (4, 5) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (3, 4) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (2, 3) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (1, 2) is -109.143312452718 211s ****************************************************************** 211s *** Information on left sweep 0 of instruction 0: 211s *** Elapsed wall time = 5.348032 seconds 211s *** |--> S.join = 0.003135 seconds 211s *** |--> S.solve = 5.043737 seconds 211s *** |--> S.split = 0.0445600000000001 seconds 211s *** |--> Tensor update = 0.217486 seconds 211s *** |--> create = 0.024465 seconds 211s *** |--> destroy = 0.002123 seconds 211s *** |--> disk write = 0.04071 seconds 211s *** |--> disk read = 0.012972 seconds 211s *** |--> calc = 0.137169 seconds 211s *** Disk write bandwidth = 465.611584559614 MB/s 211s *** Disk read bandwidth = 1461.45722103678 MB/s 211s *** Minimum energy = -109.143312452718 211s *** Maximum discarded weight = 0 211s ****************************************************************** 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (0, 1) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (1, 2) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (2, 3) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (3, 4) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (4, 5) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (5, 6) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (6, 7) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (7, 8) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (8, 9) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (9, 10) is -109.143312452718 211s ****************************************************************** 211s *** Information on right sweep 0 of instruction 0: 211s *** Elapsed wall time = 0.468648 seconds 211s *** |--> S.join = 0.001806 seconds 211s *** |--> S.solve = 0.271208 seconds 211s *** |--> S.split = 0.007038 seconds 211s *** |--> Tensor update = 0.187854 seconds 211s *** |--> create = 0.024684 seconds 211s *** |--> destroy = 0.002049 seconds 211s *** |--> disk write = 0.027812 seconds 211s *** |--> disk read = 0.011925 seconds 211s *** |--> calc = 0.121342 seconds 211s *** Disk write bandwidth = 681.649038950419 MB/s 211s *** Disk read bandwidth = 1589.52181194313 MB/s 211s *** Minimum energy = -109.143312452718 211s *** Maximum discarded weight = 0 211s *** Energy difference with respect to previous leftright sweep = 109.143312452718 211s ****************************************************************** 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (10, 11) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (9, 10) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (8, 9) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (7, 8) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (6, 7) is -109.143312452718 211s Stats: nIt(DAVIDSON) = 1 211s Energy at sites (5, 6) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (4, 5) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (3, 4) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (2, 3) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (1, 2) is -109.143312452718 212s ****************************************************************** 212s *** Information on left sweep 1 of instruction 0: 212s *** Elapsed wall time = 0.480918 seconds 212s *** |--> S.join = 0.001901 seconds 212s *** |--> S.solve = 0.270412 seconds 212s *** |--> S.split = 0.007125 seconds 212s *** |--> Tensor update = 0.201283 seconds 212s *** |--> create = 0.024495 seconds 212s *** |--> destroy = 0.001988 seconds 212s *** |--> disk write = 0.028216 seconds 212s *** |--> disk read = 0.012246 seconds 212s *** |--> calc = 0.134296 seconds 212s *** Disk write bandwidth = 671.783654927058 MB/s 212s *** Disk read bandwidth = 1548.09922189197 MB/s 212s *** Minimum energy = -109.143312452718 212s *** Maximum discarded weight = 0 212s ****************************************************************** 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (0, 1) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (1, 2) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (2, 3) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (3, 4) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (4, 5) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (5, 6) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (6, 7) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (7, 8) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (8, 9) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 1 212s Energy at sites (9, 10) is -109.143312452718 212s ****************************************************************** 212s *** Information on right sweep 1 of instruction 0: 212s *** Elapsed wall time = 0.564938 seconds 212s *** |--> S.join = 0.00224 seconds 212s *** |--> S.solve = 0.336076 seconds 212s *** |--> S.split = 0.018176 seconds 212s *** |--> Tensor update = 0.196466 seconds 212s *** |--> create = 0.024597 seconds 212s *** |--> destroy = 0.002032 seconds 212s *** |--> disk write = 0.028923 seconds 212s *** |--> disk read = 0.017515 seconds 212s *** |--> calc = 0.123358 seconds 212s *** Disk write bandwidth = 655.465306893789 MB/s 212s *** Disk read bandwidth = 1082.21796217082 MB/s 212s *** Minimum energy = -109.143312452718 212s *** Maximum discarded weight = 0 212s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 212s ****************************************************************** 212s *** Information on completed instruction 0: 212s *** The reduced virtual dimension DSU(2) = 500 212s *** The total number of reduced MPS variables = 42088 212s *** Minimum energy encountered during all instructions = -109.143312452718 212s *** Minimum energy encountered during the last sweep = -109.143312452718 212s *** Maximum discarded weight during the last sweep = 0 212s ****************************************************************** 212s Stats: nIt(DAVIDSON) = 6 212s Energy at sites (10, 11) is -109.143312452718 212s Stats: nIt(DAVIDSON) = 8 212s Energy at sites (9, 10) is -109.14331245272 212s Stats: nIt(DAVIDSON) = 9 212s Energy at sites (8, 9) is -109.143312452721 212s Stats: nIt(DAVIDSON) = 11 212s Energy at sites (7, 8) is -109.143312452722 213s Stats: nIt(DAVIDSON) = 14 213s Energy at sites (6, 7) is -109.143312452725 215s Stats: nIt(DAVIDSON) = 15 215s Energy at sites (5, 6) is -109.143312452728 215s Stats: nIt(DAVIDSON) = 8 215s Energy at sites (4, 5) is -109.143312452727 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (3, 4) is -109.143312452728 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (2, 3) is -109.143312452727 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (1, 2) is -109.143312452728 216s ****************************************************************** 216s *** Information on left sweep 0 of instruction 1: 216s *** Elapsed wall time = 3.355591 seconds 216s *** |--> S.join = 0.001796 seconds 216s *** |--> S.solve = 3.018459 seconds 216s *** |--> S.split = 0.056791 seconds 216s *** |--> Tensor update = 0.231874 seconds 216s *** |--> create = 0.024635 seconds 216s *** |--> destroy = 0.002232 seconds 216s *** |--> disk write = 0.044391 seconds 216s *** |--> disk read = 0.013457 seconds 216s *** |--> calc = 0.147115 seconds 216s *** Disk write bandwidth = 427.002041121441 MB/s 216s *** Disk read bandwidth = 1408.78524717909 MB/s 216s *** Minimum energy = -109.143312452728 216s *** Maximum discarded weight = 0 216s ****************************************************************** 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (0, 1) is -109.143312452728 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (1, 2) is -109.143312452727 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (2, 3) is -109.143312452727 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (3, 4) is -109.143312452728 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (4, 5) is -109.143312452728 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (5, 6) is -109.143312452728 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (6, 7) is -109.143312452728 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (7, 8) is -109.143312452728 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (8, 9) is -109.143312452728 216s Stats: nIt(DAVIDSON) = 1 216s Energy at sites (9, 10) is -109.143312452728 216s ****************************************************************** 216s *** Information on right sweep 0 of instruction 1: 216s *** Elapsed wall time = 0.473638 seconds 216s *** |--> S.join = 0.001914 seconds 216s *** |--> S.solve = 0.273524 seconds 216s *** |--> S.split = 0.007035 seconds 216s *** |--> Tensor update = 0.190367 seconds 216s *** |--> create = 0.02511 seconds 216s *** |--> destroy = 0.002249 seconds 216s *** |--> disk write = 0.029747 seconds 216s *** |--> disk read = 0.012968 seconds 216s *** |--> calc = 0.120249 seconds 216s *** Disk write bandwidth = 637.30873941201 MB/s 216s *** Disk read bandwidth = 1461.67856318799 MB/s 216s *** Minimum energy = -109.143312452728 216s *** Maximum discarded weight = 0 216s *** Energy difference with respect to previous leftright sweep = 9.47864009503974e-12 216s ****************************************************************** 216s *** Information on completed instruction 1: 216s *** The reduced virtual dimension DSU(2) = 1000 216s *** The total number of reduced MPS variables = 42088 216s *** Minimum energy encountered during all instructions = -109.143312452728 216s *** Minimum energy encountered during the last sweep = -109.143312452728 216s *** Maximum discarded weight during the last sweep = 0 216s ****************************************************************** 216s ******************************************** 216s *** 2-RDM and Correlations calculation *** 216s ******************************************** 217s N(N-1) = 90 217s Double trace of DMRG 2-RDM = 90 217s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 217s NOON of irrep Ag = [ 1.98934081800566 , 1.97543589340279 , 0.00997224133107292 , 0.00429459168771374 ]. 217s NOON of irrep B2g = [ 0.0716418903092333 ]. 217s NOON of irrep B3g = [ 0.0716418903089357 ]. 217s NOON of irrep B1u = [ 1.97776037620488 , 0.0224295801806687 , 0.00741953549915618 , 0.000592114463063748 ]. 217s NOON of irrep B2u = [ 1.93473553430366 ]. 217s NOON of irrep B3u = [ 1.93473553430315 ]. 217s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404573136 , 1.35495486999172 , 1.17745864479862 , 0.911363901454976 , 0.255601236525915 , 0.255601236524991 , 0.693543029912418 , 1.13226800428754 , 1.38170397640039 , 0.68976298704664 , 0.243176982775279 , 0.243176982776641 ]. 217s Idistance(0) = 8.7669717663645 217s Idistance(1) = 11.6059903473243 217s Idistance(2) = 19.8581211348528 217s *************************************************** 217s *** Timing information 2-RDM and Correlations *** 217s *************************************************** 217s *** Elapsed wall time = 0.576334 seconds 217s *** |--> MPS gauge change = 0.003671 seconds 217s *** |--> Diagram calc = 0.127735 seconds 217s *** |--> Tensor update = 0.443209 seconds 217s *** |--> create = 0.054047 seconds 217s *** |--> destroy = 0.005713 seconds 217s *** |--> disk write = 0.06032 seconds 217s *** |--> disk read = 0.028179 seconds 217s *** |--> calc = 0.294769 seconds 217s *** Disk write bandwidth = 628.928480477168 MB/s 217s *** Disk read bandwidth = 1346.28503291042 MB/s 217s *************************************************** 217s Info on DMRG::operators rm call to system: 0 217s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626231719 217s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 217s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947315347 217s EdmistonRuedenberg::Optimize : Cost function at start = 6.91983581704143 217s Cost function at stop = 7.7229471849241 217s Gradient norm = 1.16739472280589e-10 after 8 iterations. 217s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.619452690145399 217s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558179479 217s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 217s 217s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 217s Copyright (C) 2013-2021 Sebastian Wouters 217s 217s This program is free software; you can redistribute it and/or modify 217s it under the terms of the GNU General Public License as published by 217s the Free Software Foundation; either version 2 of the License, or 217s (at your option) any later version. 217s 217s This program is distributed in the hope that it will be useful, 217s but WITHOUT ANY WARRANTY; without even the implied warranty of 217s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 217s GNU General Public License for more details. 217s 217s You should have received a copy of the GNU General Public License along 217s with this program; if not, write to the Free Software Foundation, Inc., 217s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 217s 217s Stats: nIt(DAVIDSON) = 8 217s Energy at sites (10, 11) is -102.296700664532 217s Stats: nIt(DAVIDSON) = 11 217s Energy at sites (9, 10) is -102.722450161927 217s Stats: nIt(DAVIDSON) = 27 217s Energy at sites (8, 9) is -103.916929637065 217s Stats: nIt(DAVIDSON) = 17 217s Energy at sites (7, 8) is -105.276863797237 218s Stats: nIt(DAVIDSON) = 27 218s Energy at sites (6, 7) is -107.503583599091 221s Stats: nIt(DAVIDSON) = 31 221s Energy at sites (5, 6) is -109.149367586781 222s Stats: nIt(DAVIDSON) = 10 222s Energy at sites (4, 5) is -109.149378607068 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (3, 4) is -109.149378607068 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (2, 3) is -109.149378607069 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (1, 2) is -109.149378607068 222s ****************************************************************** 222s *** Information on left sweep 0 of instruction 0: 222s *** Elapsed wall time = 5.255279 seconds 222s *** |--> S.join = 0.001772 seconds 222s *** |--> S.solve = 5.030087 seconds 222s *** |--> S.split = 0.007156 seconds 222s *** |--> Tensor update = 0.21571 seconds 222s *** |--> create = 0.024571 seconds 222s *** |--> destroy = 0.002016 seconds 222s *** |--> disk write = 0.043164 seconds 222s *** |--> disk read = 0.012622 seconds 222s *** |--> calc = 0.133292 seconds 222s *** Disk write bandwidth = 439.140200338752 MB/s 222s *** Disk read bandwidth = 1501.98249653692 MB/s 222s *** Minimum energy = -109.149378607069 222s *** Maximum discarded weight = 0 222s ****************************************************************** 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (0, 1) is -109.149378607068 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (1, 2) is -109.149378607068 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (2, 3) is -109.149378607068 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (3, 4) is -109.149378607069 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (4, 5) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (5, 6) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (6, 7) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (7, 8) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (8, 9) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (9, 10) is -109.149378607068 223s ****************************************************************** 223s *** Information on right sweep 0 of instruction 0: 223s *** Elapsed wall time = 0.470209 seconds 223s *** |--> S.join = 0.001884 seconds 223s *** |--> S.solve = 0.271148 seconds 223s *** |--> S.split = 0.006934 seconds 223s *** |--> Tensor update = 0.189433 seconds 223s *** |--> create = 0.024763 seconds 223s *** |--> destroy = 0.002219 seconds 223s *** |--> disk write = 0.029473 seconds 223s *** |--> disk read = 0.012975 seconds 223s *** |--> calc = 0.119955 seconds 223s *** Disk write bandwidth = 643.23357212666 MB/s 223s *** Disk read bandwidth = 1460.88998901132 MB/s 223s *** Minimum energy = -109.149378607069 223s *** Maximum discarded weight = 0 223s *** Energy difference with respect to previous leftright sweep = 109.149378607068 223s ****************************************************************** 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (10, 11) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (9, 10) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (8, 9) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (7, 8) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (6, 7) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (5, 6) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (4, 5) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (3, 4) is -109.149378607069 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (2, 3) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (1, 2) is -109.149378607068 223s ****************************************************************** 223s *** Information on left sweep 1 of instruction 0: 223s *** Elapsed wall time = 0.564783 seconds 223s *** |--> S.join = 0.001813 seconds 223s *** |--> S.solve = 0.346883 seconds 223s *** |--> S.split = 0.006993 seconds 223s *** |--> Tensor update = 0.208724 seconds 223s *** |--> create = 0.02465 seconds 223s *** |--> destroy = 0.002136 seconds 223s *** |--> disk write = 0.029567 seconds 223s *** |--> disk read = 0.012609 seconds 223s *** |--> calc = 0.139719 seconds 223s *** Disk write bandwidth = 641.087956418368 MB/s 223s *** Disk read bandwidth = 1503.53105490436 MB/s 223s *** Minimum energy = -109.149378607069 223s *** Maximum discarded weight = 0 223s ****************************************************************** 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (0, 1) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (1, 2) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (2, 3) is -109.149378607068 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (3, 4) is -109.149378607069 223s Stats: nIt(DAVIDSON) = 1 223s Energy at sites (4, 5) is -109.149378607068 224s Stats: nIt(DAVIDSON) = 1 224s Energy at sites (5, 6) is -109.149378607068 224s Stats: nIt(DAVIDSON) = 1 224s Energy at sites (6, 7) is -109.149378607068 224s Stats: nIt(DAVIDSON) = 1 224s Energy at sites (7, 8) is -109.149378607068 224s Stats: nIt(DAVIDSON) = 1 224s Energy at sites (8, 9) is -109.149378607068 224s Stats: nIt(DAVIDSON) = 1 224s Energy at sites (9, 10) is -109.149378607068 224s ****************************************************************** 224s *** Information on right sweep 1 of instruction 0: 224s *** Elapsed wall time = 0.472548 seconds 224s *** |--> S.join = 0.00181 seconds 224s *** |--> S.solve = 0.274589 seconds 224s *** |--> S.split = 0.007035 seconds 224s *** |--> Tensor update = 0.18881 seconds 224s *** |--> create = 0.024829 seconds 224s *** |--> destroy = 0.002108 seconds 224s *** |--> disk write = 0.029352 seconds 224s *** |--> disk read = 0.013173 seconds 224s *** |--> calc = 0.119304 seconds 224s *** Disk write bandwidth = 645.885223197365 MB/s 224s *** Disk read bandwidth = 1438.93172454429 MB/s 224s *** Minimum energy = -109.149378607069 224s *** Maximum discarded weight = 0 224s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 224s ****************************************************************** 224s *** Information on completed instruction 0: 224s *** The reduced virtual dimension DSU(2) = 500 224s *** The total number of reduced MPS variables = 42088 224s *** Minimum energy encountered during all instructions = -109.149378607069 224s *** Minimum energy encountered during the last sweep = -109.149378607069 224s *** Maximum discarded weight during the last sweep = 0 224s ****************************************************************** 224s Stats: nIt(DAVIDSON) = 6 224s Energy at sites (10, 11) is -109.149378607071 224s Stats: nIt(DAVIDSON) = 8 224s Energy at sites (9, 10) is -109.149378607076 224s Stats: nIt(DAVIDSON) = 8 224s Energy at sites (8, 9) is -109.149378607076 224s Stats: nIt(DAVIDSON) = 10 224s Energy at sites (7, 8) is -109.149378607077 224s Stats: nIt(DAVIDSON) = 14 224s Energy at sites (6, 7) is -109.14937860708 226s Stats: nIt(DAVIDSON) = 14 226s Energy at sites (5, 6) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 9 227s Energy at sites (4, 5) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (3, 4) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (2, 3) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (1, 2) is -109.149378607082 227s ****************************************************************** 227s *** Information on left sweep 0 of instruction 1: 227s *** Elapsed wall time = 2.962626 seconds 227s *** |--> S.join = 0.001839 seconds 227s *** |--> S.solve = 2.749645 seconds 227s *** |--> S.split = 0.006989 seconds 227s *** |--> Tensor update = 0.203777 seconds 227s *** |--> create = 0.024914 seconds 227s *** |--> destroy = 0.002166 seconds 227s *** |--> disk write = 0.030013 seconds 227s *** |--> disk read = 0.013385 seconds 227s *** |--> calc = 0.133252 seconds 227s *** Disk write bandwidth = 631.561243708456 MB/s 227s *** Disk read bandwidth = 1416.3633224721 MB/s 227s *** Minimum energy = -109.149378607082 227s *** Maximum discarded weight = 0 227s ****************************************************************** 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (0, 1) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (1, 2) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (2, 3) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (3, 4) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (4, 5) is -109.149378607083 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (5, 6) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (6, 7) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (7, 8) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (8, 9) is -109.149378607082 227s Stats: nIt(DAVIDSON) = 1 227s Energy at sites (9, 10) is -109.149378607082 227s ****************************************************************** 227s *** Information on right sweep 0 of instruction 1: 227s *** Elapsed wall time = 0.611547 seconds 227s *** |--> S.join = 0.001789 seconds 227s *** |--> S.solve = 0.325609 seconds 227s *** |--> S.split = 0.034776 seconds 227s *** |--> Tensor update = 0.249142 seconds 227s *** |--> create = 0.024664 seconds 227s *** |--> destroy = 0.002202 seconds 227s *** |--> disk write = 0.030403 seconds 227s *** |--> disk read = 0.013958 seconds 227s *** |--> calc = 0.177872 seconds 227s *** Disk write bandwidth = 623.557644682731 MB/s 227s *** Disk read bandwidth = 1358.00598992849 MB/s 227s *** Minimum energy = -109.149378607083 227s *** Maximum discarded weight = 0 227s *** Energy difference with respect to previous leftright sweep = 1.38982159114676e-11 227s ****************************************************************** 227s *** Information on completed instruction 1: 227s *** The reduced virtual dimension DSU(2) = 1000 227s *** The total number of reduced MPS variables = 42088 227s *** Minimum energy encountered during all instructions = -109.149378607083 227s *** Minimum energy encountered during the last sweep = -109.149378607083 227s *** Maximum discarded weight during the last sweep = 0 227s ****************************************************************** 227s ******************************************** 227s *** 2-RDM and Correlations calculation *** 227s ******************************************** 228s N(N-1) = 90 228s Double trace of DMRG 2-RDM = 89.9999999999999 228s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 228s NOON of irrep Ag = [ 1.98861892590018 , 1.97502820963907 , 0.009882805157151 , 0.00514180126112343 ]. 228s NOON of irrep B2g = [ 0.0701062703809176 ]. 228s NOON of irrep B3g = [ 0.0701062703826716 ]. 228s NOON of irrep B1u = [ 1.97758596088579 , 0.0231015581165058 , 0.00746073420907115 , 0.00158782268135618 ]. 228s NOON of irrep B2u = [ 1.93568982069237 ]. 228s NOON of irrep B3u = [ 1.93568982069379 ]. 228s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974556048 , 1.37140388858113 , 1.28223534096143 , 1.01810798407068 , 0.252505064484309 , 0.25250506448788 , 1.18520320733374 , 0.872667193528665 , 1.38495216266822 , 0.427093499409705 , 0.24112223498501 , 0.241122234981975 ]. 228s Idistance(0) = 8.80571697762941 228s Idistance(1) = 12.3226220370773 228s Idistance(2) = 21.9944373192819 228s *************************************************** 228s *** Timing information 2-RDM and Correlations *** 228s *************************************************** 228s *** Elapsed wall time = 0.649261 seconds 228s *** |--> MPS gauge change = 0.00476 seconds 228s *** |--> Diagram calc = 0.134443 seconds 228s *** |--> Tensor update = 0.508832 seconds 228s *** |--> create = 0.054098 seconds 228s *** |--> destroy = 0.00646200000000001 seconds 228s *** |--> disk write = 0.062991 seconds 228s *** |--> disk read = 0.029477 seconds 228s *** |--> calc = 0.355605 seconds 228s *** Disk write bandwidth = 602.26009973461 MB/s 228s *** Disk read bandwidth = 1287.00227100393 MB/s 228s *************************************************** 228s Info on DMRG::operators rm call to system: 0 228s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125590880773 228s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 228s DMRGSCF::augmentedHessianNR : Norm of the update = 0.37632383196513 228s EdmistonRuedenberg::Optimize : Cost function at start = 7.23467508048025 228s Cost function at stop = 7.87707191101367 228s Gradient norm = 1.95704179318299e-10 after 7 iterations. 228s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.620978184991144 228s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682828362 228s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 228s 228s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 228s Copyright (C) 2013-2021 Sebastian Wouters 228s 228s This program is free software; you can redistribute it and/or modify 228s it under the terms of the GNU General Public License as published by 228s the Free Software Foundation; either version 2 of the License, or 228s (at your option) any later version. 228s 228s This program is distributed in the hope that it will be useful, 228s but WITHOUT ANY WARRANTY; without even the implied warranty of 228s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 228s GNU General Public License for more details. 228s 228s You should have received a copy of the GNU General Public License along 228s with this program; if not, write to the Free Software Foundation, Inc., 228s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 228s 229s Stats: nIt(DAVIDSON) = 7 229s Energy at sites (10, 11) is -101.541645637087 229s Stats: nIt(DAVIDSON) = 13 229s Energy at sites (9, 10) is -102.132275037405 229s Stats: nIt(DAVIDSON) = 18 229s Energy at sites (8, 9) is -103.309584770177 229s Stats: nIt(DAVIDSON) = 20 229s Energy at sites (7, 8) is -105.343181715538 229s Stats: nIt(DAVIDSON) = 25 229s Energy at sites (6, 7) is -107.677092187245 233s Stats: nIt(DAVIDSON) = 32 233s Energy at sites (5, 6) is -109.150906311666 234s Stats: nIt(DAVIDSON) = 11 234s Energy at sites (4, 5) is -109.150914172592 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (3, 4) is -109.150914172592 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (2, 3) is -109.150914172592 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (1, 2) is -109.150914172592 234s ****************************************************************** 234s *** Information on left sweep 0 of instruction 0: 234s *** Elapsed wall time = 5.987622 seconds 234s *** |--> S.join = 0.002097 seconds 234s *** |--> S.solve = 5.652529 seconds 234s *** |--> S.split = 0.067557 seconds 234s *** |--> Tensor update = 0.225338 seconds 234s *** |--> create = 0.024839 seconds 234s *** |--> destroy = 0.002158 seconds 234s *** |--> disk write = 0.047556 seconds 234s *** |--> disk read = 0.013864 seconds 234s *** |--> calc = 0.136866 seconds 234s *** Disk write bandwidth = 398.583724607239 MB/s 234s *** Disk read bandwidth = 1367.42809227417 MB/s 234s *** Minimum energy = -109.150914172592 234s *** Maximum discarded weight = 0 234s ****************************************************************** 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (0, 1) is -109.150914172592 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (1, 2) is -109.150914172592 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (2, 3) is -109.150914172592 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (3, 4) is -109.150914172592 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (4, 5) is -109.150914172592 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (5, 6) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (6, 7) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (7, 8) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (8, 9) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (9, 10) is -109.150914172592 235s ****************************************************************** 235s *** Information on right sweep 0 of instruction 0: 235s *** Elapsed wall time = 0.469281 seconds 235s *** |--> S.join = 0.001809 seconds 235s *** |--> S.solve = 0.272058 seconds 235s *** |--> S.split = 0.007064 seconds 235s *** |--> Tensor update = 0.187466 seconds 235s *** |--> create = 0.024867 seconds 235s *** |--> destroy = 0.002332 seconds 235s *** |--> disk write = 0.029235 seconds 235s *** |--> disk read = 0.013075 seconds 235s *** |--> calc = 0.117904 seconds 235s *** Disk write bandwidth = 648.470089662701 MB/s 235s *** Disk read bandwidth = 1449.71683421965 MB/s 235s *** Minimum energy = -109.150914172592 235s *** Maximum discarded weight = 0 235s *** Energy difference with respect to previous leftright sweep = 109.150914172592 235s ****************************************************************** 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (10, 11) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (9, 10) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (8, 9) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (7, 8) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (6, 7) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (5, 6) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (4, 5) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (3, 4) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (2, 3) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (1, 2) is -109.150914172592 235s ****************************************************************** 235s *** Information on left sweep 1 of instruction 0: 235s *** Elapsed wall time = 0.488487 seconds 235s *** |--> S.join = 0.001749 seconds 235s *** |--> S.solve = 0.273933 seconds 235s *** |--> S.split = 0.007016 seconds 235s *** |--> Tensor update = 0.205043 seconds 235s *** |--> create = 0.024853 seconds 235s *** |--> destroy = 0.002384 seconds 235s *** |--> disk write = 0.029339 seconds 235s *** |--> disk read = 0.012604 seconds 235s *** |--> calc = 0.135824 seconds 235s *** Disk write bandwidth = 646.069995822007 MB/s 235s *** Disk read bandwidth = 1504.12750486267 MB/s 235s *** Minimum energy = -109.150914172592 235s *** Maximum discarded weight = 0 235s ****************************************************************** 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (0, 1) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (1, 2) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (2, 3) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (3, 4) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (4, 5) is -109.150914172592 235s Stats: nIt(DAVIDSON) = 1 235s Energy at sites (5, 6) is -109.150914172592 236s Stats: nIt(DAVIDSON) = 1 236s Energy at sites (6, 7) is -109.150914172592 236s Stats: nIt(DAVIDSON) = 1 236s Energy at sites (7, 8) is -109.150914172592 236s Stats: nIt(DAVIDSON) = 1 236s Energy at sites (8, 9) is -109.150914172592 236s Stats: nIt(DAVIDSON) = 1 236s Energy at sites (9, 10) is -109.150914172592 236s ****************************************************************** 236s *** Information on right sweep 1 of instruction 0: 236s *** Elapsed wall time = 0.471304 seconds 236s *** |--> S.join = 0.00178 seconds 236s *** |--> S.solve = 0.272085 seconds 236s *** |--> S.split = 0.006996 seconds 236s *** |--> Tensor update = 0.189744 seconds 236s *** |--> create = 0.024754 seconds 236s *** |--> destroy = 0.002115 seconds 236s *** |--> disk write = 0.029588 seconds 236s *** |--> disk read = 0.013415 seconds 236s *** |--> calc = 0.119822 seconds 236s *** Disk write bandwidth = 640.733509236482 MB/s 236s *** Disk read bandwidth = 1412.97410416861 MB/s 236s *** Minimum energy = -109.150914172592 236s *** Maximum discarded weight = 0 236s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 236s ****************************************************************** 236s *** Information on completed instruction 0: 236s *** The reduced virtual dimension DSU(2) = 500 236s *** The total number of reduced MPS variables = 42088 236s *** Minimum energy encountered during all instructions = -109.150914172592 236s *** Minimum energy encountered during the last sweep = -109.150914172592 236s *** Maximum discarded weight during the last sweep = 0 236s ****************************************************************** 236s Stats: nIt(DAVIDSON) = 6 236s Energy at sites (10, 11) is -109.150914172594 236s Stats: nIt(DAVIDSON) = 8 236s Energy at sites (9, 10) is -109.150914172596 236s Stats: nIt(DAVIDSON) = 8 236s Energy at sites (8, 9) is -109.150914172597 236s Stats: nIt(DAVIDSON) = 10 236s Energy at sites (7, 8) is -109.150914172598 236s Stats: nIt(DAVIDSON) = 14 236s Energy at sites (6, 7) is -109.150914172601 238s Stats: nIt(DAVIDSON) = 15 238s Energy at sites (5, 6) is -109.150914172603 238s Stats: nIt(DAVIDSON) = 8 238s Energy at sites (4, 5) is -109.150914172603 238s Stats: nIt(DAVIDSON) = 1 238s Energy at sites (3, 4) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (2, 3) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (1, 2) is -109.150914172603 239s ****************************************************************** 239s *** Information on left sweep 0 of instruction 1: 239s *** Elapsed wall time = 2.970792 seconds 239s *** |--> S.join = 0.00175700000000005 seconds 239s *** |--> S.solve = 2.755628 seconds 239s *** |--> S.split = 0.007034 seconds 239s *** |--> Tensor update = 0.206207 seconds 239s *** |--> create = 0.025295 seconds 239s *** |--> destroy = 0.002152 seconds 239s *** |--> disk write = 0.029729 seconds 239s *** |--> disk read = 0.013172 seconds 239s *** |--> calc = 0.135814 seconds 239s *** Disk write bandwidth = 637.594524115237 MB/s 239s *** Disk read bandwidth = 1439.26685934475 MB/s 239s *** Minimum energy = -109.150914172603 239s *** Maximum discarded weight = 0 239s ****************************************************************** 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (0, 1) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (1, 2) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (2, 3) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (3, 4) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (4, 5) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (5, 6) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (6, 7) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (7, 8) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (8, 9) is -109.150914172603 239s Stats: nIt(DAVIDSON) = 1 239s Energy at sites (9, 10) is -109.150914172603 239s ****************************************************************** 239s *** Information on right sweep 0 of instruction 1: 239s *** Elapsed wall time = 0.46825 seconds 239s *** |--> S.join = 0.001868 seconds 239s *** |--> S.solve = 0.27092 seconds 239s *** |--> S.split = 0.007332 seconds 239s *** |--> Tensor update = 0.187804 seconds 239s *** |--> create = 0.024757 seconds 239s *** |--> destroy = 0.002141 seconds 239s *** |--> disk write = 0.029316 seconds 239s *** |--> disk read = 0.013035 seconds 239s *** |--> calc = 0.11851 seconds 239s *** Disk write bandwidth = 646.678369193924 MB/s 239s *** Disk read bandwidth = 1454.16552415971 MB/s 239s *** Minimum energy = -109.150914172603 239s *** Maximum discarded weight = 0 239s *** Energy difference with respect to previous leftright sweep = 1.15818465928896e-11 239s ****************************************************************** 239s *** Information on completed instruction 1: 239s *** The reduced virtual dimension DSU(2) = 1000 239s *** The total number of reduced MPS variables = 42088 239s *** Minimum energy encountered during all instructions = -109.150914172603 239s *** Minimum energy encountered during the last sweep = -109.150914172603 239s *** Maximum discarded weight during the last sweep = 0 239s ****************************************************************** 239s ******************************************** 239s *** 2-RDM and Correlations calculation *** 239s ******************************************** 239s N(N-1) = 90 239s Double trace of DMRG 2-RDM = 90.0000000000003 239s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 239s NOON of irrep Ag = [ 1.98864246342489 , 1.97519337912873 , 0.0098567796493125 , 0.00495862581961035 ]. 239s NOON of irrep B2g = [ 0.0698373260730213 ]. 239s NOON of irrep B3g = [ 0.069837326073236 ]. 239s NOON of irrep B1u = [ 1.97763471148058 , 0.0232962910516427 , 0.00728450233035663 , 0.00165114695595745 ]. 239s NOON of irrep B2u = [ 1.93590372400628 ]. 239s NOON of irrep B3u = [ 1.9359037240064 ]. 240s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443539236 , 1.32233847826227 , 1.37743596601392 , 1.20957616734112 , 0.251680292832598 , 0.251680292833379 , 0.997129133653602 , 1.23868729823016 , 1.38041394513246 , 0.274752993015546 , 0.240397040769719 , 0.240397040769116 ]. 240s Idistance(0) = 8.87873562154373 240s Idistance(1) = 11.8185569998051 240s Idistance(2) = 20.4673314637001 240s *************************************************** 240s *** Timing information 2-RDM and Correlations *** 240s *************************************************** 240s *** Elapsed wall time = 0.754094 seconds 240s *** |--> MPS gauge change = 0.011506 seconds 240s *** |--> Diagram calc = 0.128954 seconds 240s *** |--> Tensor update = 0.6122 seconds 240s *** |--> create = 0.054287 seconds 240s *** |--> destroy = 0.00634200000000001 seconds 240s *** |--> disk write = 0.066777 seconds 240s *** |--> disk read = 0.029416 seconds 240s *** |--> calc = 0.455188 seconds 240s *** Disk write bandwidth = 568.114260035384 MB/s 240s *** Disk read bandwidth = 1289.67112939838 MB/s 240s *************************************************** 240s Info on DMRG::operators rm call to system: 0 240s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925565828 241s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 241s DMRGSCF::augmentedHessianNR : Norm of the update = 0.10778914915698 241s EdmistonRuedenberg::Optimize : Cost function at start = 7.30266519598944 241s Cost function at stop = 7.91403326246824 241s Gradient norm = 1.48973928520376e-09 after 6 iterations. 241s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.589054660581827 241s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480936211 241s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 241s 241s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 241s Copyright (C) 2013-2021 Sebastian Wouters 241s 241s This program is free software; you can redistribute it and/or modify 241s it under the terms of the GNU General Public License as published by 241s the Free Software Foundation; either version 2 of the License, or 241s (at your option) any later version. 241s 241s This program is distributed in the hope that it will be useful, 241s but WITHOUT ANY WARRANTY; without even the implied warranty of 241s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 241s GNU General Public License for more details. 241s 241s You should have received a copy of the GNU General Public License along 241s with this program; if not, write to the Free Software Foundation, Inc., 241s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 241s 242s Stats: nIt(DAVIDSON) = 8 242s Energy at sites (10, 11) is -101.706571938159 242s Stats: nIt(DAVIDSON) = 17 242s Energy at sites (9, 10) is -102.450059616468 242s Stats: nIt(DAVIDSON) = 16 242s Energy at sites (8, 9) is -103.557056328566 242s Stats: nIt(DAVIDSON) = 19 242s Energy at sites (7, 8) is -105.198572257702 242s Stats: nIt(DAVIDSON) = 25 242s Energy at sites (6, 7) is -107.707688951674 247s Stats: nIt(DAVIDSON) = 36 247s Energy at sites (5, 6) is -109.151027138667 248s Stats: nIt(DAVIDSON) = 11 248s Energy at sites (4, 5) is -109.151034664752 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (3, 4) is -109.151034664752 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (2, 3) is -109.151034664752 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (1, 2) is -109.151034664752 248s ****************************************************************** 248s *** Information on left sweep 0 of instruction 0: 248s *** Elapsed wall time = 6.704396 seconds 248s *** |--> S.join = 0.008038 seconds 248s *** |--> S.solve = 6.360732 seconds 248s *** |--> S.split = 0.044067 seconds 248s *** |--> Tensor update = 0.266762 seconds 248s *** |--> create = 0.024791 seconds 248s *** |--> destroy = 0.002208 seconds 248s *** |--> disk write = 0.0621 seconds 248s *** |--> disk read = 0.012112 seconds 248s *** |--> calc = 0.165496 seconds 248s *** Disk write bandwidth = 305.23426098908 MB/s 248s *** Disk read bandwidth = 1565.22647550273 MB/s 248s *** Minimum energy = -109.151034664752 248s *** Maximum discarded weight = 0 248s ****************************************************************** 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (0, 1) is -109.151034664752 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (1, 2) is -109.151034664752 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (2, 3) is -109.151034664752 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (3, 4) is -109.151034664752 248s Stats: nIt(DAVIDSON) = 1 248s Energy at sites (4, 5) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (5, 6) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (7, 8) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (8, 9) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (9, 10) is -109.151034664752 249s ****************************************************************** 249s *** Information on right sweep 0 of instruction 0: 249s *** Elapsed wall time = 0.468322 seconds 249s *** |--> S.join = 0.001808 seconds 249s *** |--> S.solve = 0.271681 seconds 249s *** |--> S.split = 0.00713 seconds 249s *** |--> Tensor update = 0.186943 seconds 249s *** |--> create = 0.024912 seconds 249s *** |--> destroy = 0.002119 seconds 249s *** |--> disk write = 0.028136 seconds 249s *** |--> disk read = 0.012235 seconds 249s *** |--> calc = 0.119495 seconds 249s *** Disk write bandwidth = 673.799512058895 MB/s 249s *** Disk read bandwidth = 1549.24786329562 MB/s 249s *** Minimum energy = -109.151034664752 249s *** Maximum discarded weight = 0 249s *** Energy difference with respect to previous leftright sweep = 109.151034664752 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (10, 11) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (9, 10) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (8, 9) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (7, 8) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (5, 6) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (4, 5) is -109.151034664753 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (3, 4) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (2, 3) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -109.151034664752 249s ****************************************************************** 249s *** Information on left sweep 1 of instruction 0: 249s *** Elapsed wall time = 0.488424 seconds 249s *** |--> S.join = 0.001858 seconds 249s *** |--> S.solve = 0.276478 seconds 249s *** |--> S.split = 0.007217 seconds 249s *** |--> Tensor update = 0.202679 seconds 249s *** |--> create = 0.024665 seconds 249s *** |--> destroy = 0.002086 seconds 249s *** |--> disk write = 0.028118 seconds 249s *** |--> disk read = 0.011843 seconds 249s *** |--> calc = 0.135922 seconds 249s *** Disk write bandwidth = 674.125030493701 MB/s 249s *** Disk read bandwidth = 1600.77877829005 MB/s 249s *** Minimum energy = -109.151034664753 249s *** Maximum discarded weight = 0 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (0, 1) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (2, 3) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (3, 4) is -109.151034664752 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (4, 5) is -109.151034664753 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (5, 6) is -109.151034664752 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (6, 7) is -109.151034664752 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (7, 8) is -109.151034664752 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (8, 9) is -109.151034664752 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (9, 10) is -109.151034664752 250s ****************************************************************** 250s *** Information on right sweep 1 of instruction 0: 250s *** Elapsed wall time = 0.470333 seconds 250s *** |--> S.join = 0.001845 seconds 250s *** |--> S.solve = 0.273773 seconds 250s *** |--> S.split = 0.007075 seconds 250s *** |--> Tensor update = 0.1872 seconds 250s *** |--> create = 0.024809 seconds 250s *** |--> destroy = 0.002097 seconds 250s *** |--> disk write = 0.02808 seconds 250s *** |--> disk read = 0.011555 seconds 250s *** |--> calc = 0.120619 seconds 250s *** Disk write bandwidth = 675.143271769554 MB/s 250s *** Disk read bandwidth = 1640.41952465789 MB/s 250s *** Minimum energy = -109.151034664753 250s *** Maximum discarded weight = 0 250s *** Energy difference with respect to previous leftright sweep = 8.5265128291212e-14 250s ****************************************************************** 250s *** Information on completed instruction 0: 250s *** The reduced virtual dimension DSU(2) = 500 250s *** The total number of reduced MPS variables = 42088 250s *** Minimum energy encountered during all instructions = -109.151034664753 250s *** Minimum energy encountered during the last sweep = -109.151034664753 250s *** Maximum discarded weight during the last sweep = 0 250s ****************************************************************** 250s Stats: nIt(DAVIDSON) = 6 250s Energy at sites (10, 11) is -109.151034664754 250s Stats: nIt(DAVIDSON) = 8 250s Energy at sites (9, 10) is -109.151034664756 250s Stats: nIt(DAVIDSON) = 9 250s Energy at sites (8, 9) is -109.151034664757 250s Stats: nIt(DAVIDSON) = 11 250s Energy at sites (7, 8) is -109.151034664758 250s Stats: nIt(DAVIDSON) = 15 250s Energy at sites (6, 7) is -109.15103466476 253s Stats: nIt(DAVIDSON) = 16 253s Energy at sites (5, 6) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 9 253s Energy at sites (4, 5) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (3, 4) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (2, 3) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (1, 2) is -109.151034664763 253s ****************************************************************** 253s *** Information on left sweep 0 of instruction 1: 253s *** Elapsed wall time = 3.186093 seconds 253s *** |--> S.join = 0.001779 seconds 253s *** |--> S.solve = 2.974445 seconds 253s *** |--> S.split = 0.007011 seconds 253s *** |--> Tensor update = 0.20251 seconds 253s *** |--> create = 0.024736 seconds 253s *** |--> destroy = 0.002146 seconds 253s *** |--> disk write = 0.02863 seconds 253s *** |--> disk read = 0.012376 seconds 253s *** |--> calc = 0.134582 seconds 253s *** Disk write bandwidth = 662.069423940687 MB/s 253s *** Disk read bandwidth = 1531.83767544352 MB/s 253s *** Minimum energy = -109.151034664763 253s *** Maximum discarded weight = 0 253s ****************************************************************** 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (0, 1) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (1, 2) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (2, 3) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (3, 4) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (4, 5) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (5, 6) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (6, 7) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (7, 8) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (8, 9) is -109.151034664763 253s Stats: nIt(DAVIDSON) = 1 253s Energy at sites (9, 10) is -109.151034664763 253s ****************************************************************** 253s *** Information on right sweep 0 of instruction 1: 253s *** Elapsed wall time = 0.587345 seconds 253s *** |--> S.join = 0.001716 seconds 253s *** |--> S.solve = 0.388814 seconds 253s *** |--> S.split = 0.011707 seconds 253s *** |--> Tensor update = 0.184925 seconds 253s *** |--> create = 0.024699 seconds 253s *** |--> destroy = 0.001925 seconds 253s *** |--> disk write = 0.028144 seconds 253s *** |--> disk read = 0.01178 seconds 253s *** |--> calc = 0.118337 seconds 253s *** Disk write bandwidth = 673.607982919594 MB/s 253s *** Disk read bandwidth = 1609.08723322766 MB/s 253s *** Minimum energy = -109.151034664763 253s *** Maximum discarded weight = 0 253s *** Energy difference with respect to previous leftright sweep = 1.05870867628255e-11 253s ****************************************************************** 253s *** Information on completed instruction 1: 253s *** The reduced virtual dimension DSU(2) = 1000 253s *** The total number of reduced MPS variables = 42088 253s *** Minimum energy encountered during all instructions = -109.151034664763 253s *** Minimum energy encountered during the last sweep = -109.151034664763 253s *** Maximum discarded weight during the last sweep = 0 253s ****************************************************************** 253s ******************************************** 253s *** 2-RDM and Correlations calculation *** 253s ******************************************** 254s N(N-1) = 90 254s Double trace of DMRG 2-RDM = 90 254s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 254s NOON of irrep Ag = [ 1.98869660454185 , 1.97530844266283 , 0.00985101901690732 , 0.0047944983943796 ]. 254s NOON of irrep B2g = [ 0.0697683231351366 ]. 254s NOON of irrep B3g = [ 0.0697683231356575 ]. 254s NOON of irrep B1u = [ 1.97772256216861 , 0.0233101297819323 , 0.00722894183481218 , 0.0016065994850296 ]. 254s NOON of irrep B2u = [ 1.93597227792116 ]. 254s NOON of irrep B3u = [ 1.9359722779217 ]. 254s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695776176 , 1.33488141752144 , 1.37923980298249 , 1.20569415822468 , 0.251426440775574 , 0.25142644077687 , 1.03706351237396 , 1.36923058196445 , 1.26780149265371 , 0.232057489654673 , 0.24014275220251 , 0.240142752201141 ]. 254s Idistance(0) = 8.93895094250711 254s Idistance(1) = 11.6815131414384 254s Idistance(2) = 19.8834148361728 254s *************************************************** 254s *** Timing information 2-RDM and Correlations *** 254s *************************************************** 254s *** Elapsed wall time = 0.573899 seconds 254s *** |--> MPS gauge change = 0.003516 seconds 254s *** |--> Diagram calc = 0.129144 seconds 254s *** |--> Tensor update = 0.440072 seconds 254s *** |--> create = 0.054259 seconds 254s *** |--> destroy = 0.00589100000000001 seconds 254s *** |--> disk write = 0.057361 seconds 254s *** |--> disk read = 0.026548 seconds 254s *** |--> calc = 0.295827 seconds 254s *** Disk write bandwidth = 661.372115939102 MB/s 254s *** Disk read bandwidth = 1428.99525170946 MB/s 254s *************************************************** 254s Info on DMRG::operators rm call to system: 0 254s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128492974 254s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 254s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246473715 254s EdmistonRuedenberg::Optimize : Cost function at start = 7.43462648900151 254s Cost function at stop = 7.92105453052554 254s Gradient norm = 1.47500467753129e-15 after 12 iterations. 254s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.702016334333234 254s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844227308 254s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 254s 254s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 254s Copyright (C) 2013-2021 Sebastian Wouters 254s 254s This program is free software; you can redistribute it and/or modify 254s it under the terms of the GNU General Public License as published by 254s the Free Software Foundation; either version 2 of the License, or 254s (at your option) any later version. 254s 254s This program is distributed in the hope that it will be useful, 254s but WITHOUT ANY WARRANTY; without even the implied warranty of 254s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 254s GNU General Public License for more details. 254s 254s You should have received a copy of the GNU General Public License along 254s with this program; if not, write to the Free Software Foundation, Inc., 254s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 254s 254s Stats: nIt(DAVIDSON) = 7 254s Energy at sites (10, 11) is -101.377494680264 254s Stats: nIt(DAVIDSON) = 10 254s Energy at sites (9, 10) is -102.328044994483 254s Stats: nIt(DAVIDSON) = 18 254s Energy at sites (8, 9) is -104.352065972819 254s Stats: nIt(DAVIDSON) = 12 254s Energy at sites (7, 8) is -105.688058096567 255s Stats: nIt(DAVIDSON) = 29 255s Energy at sites (6, 7) is -107.623911162461 259s Stats: nIt(DAVIDSON) = 36 259s Energy at sites (5, 6) is -109.151036386463 260s Stats: nIt(DAVIDSON) = 10 260s Energy at sites (4, 5) is -109.151042624474 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (3, 4) is -109.151042624474 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (2, 3) is -109.151042624474 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (1, 2) is -109.151042624474 260s ****************************************************************** 260s *** Information on left sweep 0 of instruction 0: 260s *** Elapsed wall time = 5.99084 seconds 260s *** |--> S.join = 0.0018 seconds 260s *** |--> S.solve = 5.777262 seconds 260s *** |--> S.split = 0.00702 seconds 260s *** |--> Tensor update = 0.204123 seconds 260s *** |--> create = 0.024727 seconds 260s *** |--> destroy = 0.002006 seconds 260s *** |--> disk write = 0.033498 seconds 260s *** |--> disk read = 0.011417 seconds 260s *** |--> calc = 0.132427 seconds 260s *** Disk write bandwidth = 565.856099093136 MB/s 260s *** Disk read bandwidth = 1660.50828337471 MB/s 260s *** Minimum energy = -109.151042624474 260s *** Maximum discarded weight = 0 260s ****************************************************************** 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (0, 1) is -109.151042624474 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (1, 2) is -109.151042624474 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (2, 3) is -109.151042624474 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (3, 4) is -109.151042624474 260s Stats: nIt(DAVIDSON) = 1 260s Energy at sites (4, 5) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (5, 6) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (6, 7) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (7, 8) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (8, 9) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (9, 10) is -109.151042624474 261s ****************************************************************** 261s *** Information on right sweep 0 of instruction 0: 261s *** Elapsed wall time = 0.491662 seconds 261s *** |--> S.join = 0.002627 seconds 261s *** |--> S.solve = 0.272552 seconds 261s *** |--> S.split = 0.008735 seconds 261s *** |--> Tensor update = 0.207445 seconds 261s *** |--> create = 0.043696 seconds 261s *** |--> destroy = 0.002057 seconds 261s *** |--> disk write = 0.028245 seconds 261s *** |--> disk read = 0.012249 seconds 261s *** |--> calc = 0.121157 seconds 261s *** Disk write bandwidth = 671.19925902953 MB/s 261s *** Disk read bandwidth = 1547.47714976095 MB/s 261s *** Minimum energy = -109.151042624474 261s *** Maximum discarded weight = 0 261s *** Energy difference with respect to previous leftright sweep = 109.151042624474 261s ****************************************************************** 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (10, 11) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (9, 10) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (8, 9) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (7, 8) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (6, 7) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (5, 6) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (4, 5) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (3, 4) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (2, 3) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (1, 2) is -109.151042624474 261s ****************************************************************** 261s *** Information on left sweep 1 of instruction 0: 261s *** Elapsed wall time = 0.489775 seconds 261s *** |--> S.join = 0.001727 seconds 261s *** |--> S.solve = 0.280968 seconds 261s *** |--> S.split = 0.006961 seconds 261s *** |--> Tensor update = 0.199586 seconds 261s *** |--> create = 0.024808 seconds 261s *** |--> destroy = 0.002107 seconds 261s *** |--> disk write = 0.028931 seconds 261s *** |--> disk read = 0.01235 seconds 261s *** |--> calc = 0.131353 seconds 261s *** Disk write bandwidth = 655.181210722819 MB/s 261s *** Disk read bandwidth = 1535.06259686551 MB/s 261s *** Minimum energy = -109.151042624474 261s *** Maximum discarded weight = 0 261s ****************************************************************** 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (0, 1) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (1, 2) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (2, 3) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (3, 4) is -109.151042624474 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (4, 5) is -109.151042624474 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (5, 6) is -109.151042624474 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (6, 7) is -109.151042624474 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (7, 8) is -109.151042624474 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (8, 9) is -109.151042624474 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (9, 10) is -109.151042624474 262s ****************************************************************** 262s *** Information on right sweep 1 of instruction 0: 262s *** Elapsed wall time = 0.463378 seconds 262s *** |--> S.join = 0.001773 seconds 262s *** |--> S.solve = 0.26821 seconds 262s *** |--> S.split = 0.007266 seconds 262s *** |--> Tensor update = 0.185843 seconds 262s *** |--> create = 0.025274 seconds 262s *** |--> destroy = 0.002023 seconds 262s *** |--> disk write = 0.028382 seconds 262s *** |--> disk read = 0.012392 seconds 262s *** |--> calc = 0.117694 seconds 262s *** Disk write bandwidth = 667.9593781724 MB/s 262s *** Disk read bandwidth = 1529.61972300047 MB/s 262s *** Minimum energy = -109.151042624474 262s *** Maximum discarded weight = 0 262s *** Energy difference with respect to previous leftright sweep = 0 262s ****************************************************************** 262s *** Information on completed instruction 0: 262s *** The reduced virtual dimension DSU(2) = 500 262s *** The total number of reduced MPS variables = 42088 262s *** Minimum energy encountered during all instructions = -109.151042624474 262s *** Minimum energy encountered during the last sweep = -109.151042624474 262s *** Maximum discarded weight during the last sweep = 0 262s ****************************************************************** 262s Stats: nIt(DAVIDSON) = 6 262s Energy at sites (10, 11) is -109.151042624479 262s Stats: nIt(DAVIDSON) = 9 262s Energy at sites (9, 10) is -109.151042624488 262s Stats: nIt(DAVIDSON) = 9 262s Energy at sites (8, 9) is -109.151042624489 262s Stats: nIt(DAVIDSON) = 12 262s Energy at sites (7, 8) is -109.15104262449 262s Stats: nIt(DAVIDSON) = 15 262s Energy at sites (6, 7) is -109.151042624493 264s Stats: nIt(DAVIDSON) = 15 264s Energy at sites (5, 6) is -109.1510426245 265s Stats: nIt(DAVIDSON) = 9 265s Energy at sites (4, 5) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (3, 4) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (2, 3) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (1, 2) is -109.151042624501 265s ****************************************************************** 265s *** Information on left sweep 0 of instruction 1: 265s *** Elapsed wall time = 3.064474 seconds 265s *** |--> S.join = 0.001767 seconds 265s *** |--> S.solve = 2.852925 seconds 265s *** |--> S.split = 0.007226 seconds 265s *** |--> Tensor update = 0.202351 seconds 265s *** |--> create = 0.024916 seconds 265s *** |--> destroy = 0.002172 seconds 265s *** |--> disk write = 0.027776 seconds 265s *** |--> disk read = 0.01182 seconds 265s *** |--> calc = 0.135628 seconds 265s *** Disk write bandwidth = 682.425389092089 MB/s 265s *** Disk read bandwidth = 1603.89366085356 MB/s 265s *** Minimum energy = -109.151042624501 265s *** Maximum discarded weight = 0 265s ****************************************************************** 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (0, 1) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (1, 2) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (2, 3) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (3, 4) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (4, 5) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (5, 6) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (6, 7) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (7, 8) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (8, 9) is -109.151042624501 265s Stats: nIt(DAVIDSON) = 1 265s Energy at sites (9, 10) is -109.151042624501 265s ****************************************************************** 265s *** Information on right sweep 0 of instruction 1: 265s *** Elapsed wall time = 0.466041 seconds 265s *** |--> S.join = 0.001749 seconds 265s *** |--> S.solve = 0.270934 seconds 265s *** |--> S.split = 0.006998 seconds 265s *** |--> Tensor update = 0.185968 seconds 265s *** |--> create = 0.024481 seconds 265s *** |--> destroy = 0.002027 seconds 265s *** |--> disk write = 0.028693 seconds 265s *** |--> disk read = 0.012218 seconds 265s *** |--> calc = 0.118498 seconds 265s *** Disk write bandwidth = 660.719446251318 MB/s 265s *** Disk read bandwidth = 1551.40347089719 MB/s 265s *** Minimum energy = -109.151042624501 265s *** Maximum discarded weight = 0 265s *** Energy difference with respect to previous leftright sweep = 2.6659563445719e-11 265s ****************************************************************** 265s *** Information on completed instruction 1: 265s *** The reduced virtual dimension DSU(2) = 1000 265s *** The total number of reduced MPS variables = 42088 265s *** Minimum energy encountered during all instructions = -109.151042624501 265s *** Minimum energy encountered during the last sweep = -109.151042624501 265s *** Maximum discarded weight during the last sweep = 0 265s ****************************************************************** 265s ******************************************** 265s *** 2-RDM and Correlations calculation *** 265s ******************************************** 266s N(N-1) = 90 266s Double trace of DMRG 2-RDM = 90 266s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 266s NOON of irrep Ag = [ 1.98870782892852 , 1.97534498486334 , 0.00984781956438803 , 0.00473493288691169 ]. 266s NOON of irrep B2g = [ 0.0697543096204428 ]. 266s NOON of irrep B3g = [ 0.0697543096227966 ]. 266s NOON of irrep B1u = [ 1.97775023117649 , 0.0233165020522481 , 0.00721349789209118 , 0.00160000350595965 ]. 266s NOON of irrep B2u = [ 1.93598778994239 ]. 266s NOON of irrep B3u = [ 1.93598778994443 ]. 266s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629740039 , 1.33875975828289 , 1.37979266035684 , 1.20424666009739 , 0.251370268446571 , 0.251370268451661 , 1.04227641950338 , 1.36623151241584 , 1.27402408072809 , 0.225833725191298 , 0.240083457737011 , 0.240083457732393 ]. 266s Idistance(0) = 8.93656918206273 266s Idistance(1) = 11.6738749220986 266s Idistance(2) = 19.848449665039 266s *************************************************** 266s *** Timing information 2-RDM and Correlations *** 266s *************************************************** 266s *** Elapsed wall time = 0.681778 seconds 266s *** |--> MPS gauge change = 0.003473 seconds 266s *** |--> Diagram calc = 0.127677 seconds 266s *** |--> Tensor update = 0.548982 seconds 266s *** |--> create = 0.053468 seconds 266s *** |--> destroy = 0.00762800000000001 seconds 266s *** |--> disk write = 0.05609 seconds 266s *** |--> disk read = 0.025104 seconds 266s *** |--> calc = 0.406511 seconds 266s *** Disk write bandwidth = 676.358815161041 MB/s 266s *** Disk read bandwidth = 1511.19207864814 MB/s 266s *************************************************** 266s Info on DMRG::operators rm call to system: 0 266s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431794315208 266s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 266s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331989817077 266s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 266s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 5.28359088525964e-14 266s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 266s 266s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 266s Copyright (C) 2013-2021 Sebastian Wouters 266s 266s This program is free software; you can redistribute it and/or modify 266s it under the terms of the GNU General Public License as published by 266s the Free Software Foundation; either version 2 of the License, or 266s (at your option) any later version. 266s 266s This program is distributed in the hope that it will be useful, 266s but WITHOUT ANY WARRANTY; without even the implied warranty of 266s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 266s GNU General Public License for more details. 266s 266s You should have received a copy of the GNU General Public License along 266s with this program; if not, write to the Free Software Foundation, Inc., 266s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 266s 266s Stats: nIt(DAVIDSON) = 8 266s Energy at sites (10, 11) is -100.947857993654 266s Stats: nIt(DAVIDSON) = 11 266s Energy at sites (9, 10) is -101.604329105073 266s Stats: nIt(DAVIDSON) = 20 266s Energy at sites (8, 9) is -103.208229396774 266s Stats: nIt(DAVIDSON) = 22 266s Energy at sites (7, 8) is -105.248256945253 267s Stats: nIt(DAVIDSON) = 28 267s Energy at sites (6, 7) is -107.412869549847 271s Stats: nIt(DAVIDSON) = 38 271s Energy at sites (5, 6) is -109.151037177908 272s Stats: nIt(DAVIDSON) = 10 272s Energy at sites (4, 5) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (3, 4) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (2, 3) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (1, 2) is -109.151043410421 272s ****************************************************************** 272s *** Information on left sweep 0 of instruction 0: 272s *** Elapsed wall time = 5.8367 seconds 272s *** |--> S.join = 0.00175 seconds 272s *** |--> S.solve = 5.606363 seconds 272s *** |--> S.split = 0.007044 seconds 272s *** |--> Tensor update = 0.221244 seconds 272s *** |--> create = 0.024306 seconds 272s *** |--> destroy = 0.00266 seconds 272s *** |--> disk write = 0.052418 seconds 272s *** |--> disk read = 0.011175 seconds 272s *** |--> calc = 0.130648 seconds 272s *** Disk write bandwidth = 361.613331439999 MB/s 272s *** Disk read bandwidth = 1696.46738892967 MB/s 272s *** Minimum energy = -109.151043410421 272s *** Maximum discarded weight = 0 272s ****************************************************************** 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (0, 1) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (1, 2) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (2, 3) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (3, 4) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (4, 5) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (5, 6) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (6, 7) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (7, 8) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (8, 9) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (9, 10) is -109.151043410421 272s ****************************************************************** 272s *** Information on right sweep 0 of instruction 0: 272s *** Elapsed wall time = 0.452752 seconds 272s *** |--> S.join = 0.001686 seconds 272s *** |--> S.solve = 0.2609 seconds 272s *** |--> S.split = 0.006898 seconds 272s *** |--> Tensor update = 0.182833 seconds 272s *** |--> create = 0.024338 seconds 272s *** |--> destroy = 0.002617 seconds 272s *** |--> disk write = 0.026326 seconds 272s *** |--> disk read = 0.011168 seconds 272s *** |--> calc = 0.118344 seconds 272s *** Disk write bandwidth = 720.12546802739 MB/s 272s *** Disk read bandwidth = 1697.26429149551 MB/s 272s *** Minimum energy = -109.151043410421 272s *** Maximum discarded weight = 0 272s *** Energy difference with respect to previous leftright sweep = 109.151043410421 272s ****************************************************************** 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (10, 11) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (9, 10) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (8, 9) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (7, 8) is -109.151043410421 272s Stats: nIt(DAVIDSON) = 1 272s Energy at sites (6, 7) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (5, 6) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (4, 5) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (3, 4) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (2, 3) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (1, 2) is -109.151043410421 273s ****************************************************************** 273s *** Information on left sweep 1 of instruction 0: 273s *** Elapsed wall time = 0.473344 seconds 273s *** |--> S.join = 0.001778 seconds 273s *** |--> S.solve = 0.265524 seconds 273s *** |--> S.split = 0.007202 seconds 273s *** |--> Tensor update = 0.198698 seconds 273s *** |--> create = 0.024316 seconds 273s *** |--> destroy = 0.002246 seconds 273s *** |--> disk write = 0.026824 seconds 273s *** |--> disk read = 0.01113 seconds 273s *** |--> calc = 0.134148 seconds 273s *** Disk write bandwidth = 706.645079310389 MB/s 273s *** Disk read bandwidth = 1703.32642149947 MB/s 273s *** Minimum energy = -109.151043410421 273s *** Maximum discarded weight = 0 273s ****************************************************************** 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (0, 1) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (1, 2) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (2, 3) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (3, 4) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (4, 5) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (5, 6) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (6, 7) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (7, 8) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (8, 9) is -109.151043410421 273s Stats: nIt(DAVIDSON) = 1 273s Energy at sites (9, 10) is -109.151043410421 273s ****************************************************************** 273s *** Information on right sweep 1 of instruction 0: 273s *** Elapsed wall time = 0.467612 seconds 273s *** |--> S.join = 0.001823 seconds 273s *** |--> S.solve = 0.27219 seconds 273s *** |--> S.split = 0.006963 seconds 273s *** |--> Tensor update = 0.186488 seconds 273s *** |--> create = 0.024621 seconds 273s *** |--> destroy = 0.00214 seconds 273s *** |--> disk write = 0.027696 seconds 273s *** |--> disk read = 0.012433 seconds 273s *** |--> calc = 0.119558 seconds 273s *** Disk write bandwidth = 684.504010372944 MB/s 273s *** Disk read bandwidth = 1524.57553345306 MB/s 273s *** Minimum energy = -109.151043410421 273s *** Maximum discarded weight = 0 273s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 273s ****************************************************************** 273s *** Information on completed instruction 0: 273s *** The reduced virtual dimension DSU(2) = 500 273s *** The total number of reduced MPS variables = 42088 273s *** Minimum energy encountered during all instructions = -109.151043410421 273s *** Minimum energy encountered during the last sweep = -109.151043410421 273s *** Maximum discarded weight during the last sweep = 0 273s ****************************************************************** 273s Stats: nIt(DAVIDSON) = 6 273s Energy at sites (10, 11) is -109.151043410426 273s Stats: nIt(DAVIDSON) = 9 273s Energy at sites (9, 10) is -109.151043410434 273s Stats: nIt(DAVIDSON) = 9 273s Energy at sites (8, 9) is -109.151043410435 273s Stats: nIt(DAVIDSON) = 10 273s Energy at sites (7, 8) is -109.151043410436 274s Stats: nIt(DAVIDSON) = 15 274s Energy at sites (6, 7) is -109.151043410439 275s Stats: nIt(DAVIDSON) = 16 275s Energy at sites (5, 6) is -109.151043410446 276s Stats: nIt(DAVIDSON) = 9 276s Energy at sites (4, 5) is -109.151043410446 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (3, 4) is -109.151043410447 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (2, 3) is -109.151043410447 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (1, 2) is -109.151043410446 276s ****************************************************************** 276s *** Information on left sweep 0 of instruction 1: 276s *** Elapsed wall time = 3.171219 seconds 276s *** |--> S.join = 0.00183 seconds 276s *** |--> S.solve = 2.950503 seconds 276s *** |--> S.split = 0.007768 seconds 276s *** |--> Tensor update = 0.210947 seconds 276s *** |--> create = 0.024384 seconds 276s *** |--> destroy = 0.0023 seconds 276s *** |--> disk write = 0.038352 seconds 276s *** |--> disk read = 0.012148 seconds 276s *** |--> calc = 0.133715 seconds 276s *** Disk write bandwidth = 494.238829980754 MB/s 276s *** Disk read bandwidth = 1560.58800389274 MB/s 276s *** Minimum energy = -109.151043410447 276s *** Maximum discarded weight = 0 276s ****************************************************************** 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (0, 1) is -109.151043410446 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (1, 2) is -109.151043410446 276s Stats: nIt(DAVIDSON) = 1 276s Energy at sites (2, 3) is -109.151043410446 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (3, 4) is -109.151043410446 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (4, 5) is -109.151043410446 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (5, 6) is -109.151043410446 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (6, 7) is -109.151043410446 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (7, 8) is -109.151043410446 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (8, 9) is -109.151043410446 277s Stats: nIt(DAVIDSON) = 1 277s Energy at sites (9, 10) is -109.151043410446 277s ****************************************************************** 277s *** Information on right sweep 0 of instruction 1: 277s *** Elapsed wall time = 0.46695 seconds 277s *** |--> S.join = 0.002083 seconds 277s *** |--> S.solve = 0.270976 seconds 277s *** |--> S.split = 0.006927 seconds 277s *** |--> Tensor update = 0.186795 seconds 277s *** |--> create = 0.024467 seconds 277s *** |--> destroy = 0.002079 seconds 277s *** |--> disk write = 0.027702 seconds 277s *** |--> disk read = 0.012273 seconds 277s *** |--> calc = 0.120235 seconds 277s *** Disk write bandwidth = 684.355753060756 MB/s 277s *** Disk read bandwidth = 1544.45103947053 MB/s 277s *** Minimum energy = -109.151043410446 277s *** Maximum discarded weight = 0 277s *** Energy difference with respect to previous leftright sweep = 2.53095322477748e-11 277s ****************************************************************** 277s *** Information on completed instruction 1: 277s *** The reduced virtual dimension DSU(2) = 1000 277s *** The total number of reduced MPS variables = 42088 277s *** Minimum energy encountered during all instructions = -109.151043410447 277s *** Minimum energy encountered during the last sweep = -109.151043410446 277s *** Maximum discarded weight during the last sweep = 0 277s ****************************************************************** 277s ******************************************** 277s *** 2-RDM and Correlations calculation *** 277s ******************************************** 277s N(N-1) = 90 277s Double trace of DMRG 2-RDM = 90 277s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410446 277s NOON of irrep Ag = [ 1.98870993934648 , 1.97535639881519 , 0.00984658523002684 , 0.00471479202188554 ]. 277s NOON of irrep B2g = [ 0.069752337392841 ]. 277s NOON of irrep B3g = [ 0.069752337392683 ]. 277s NOON of irrep B1u = [ 1.97775815302011 , 0.0233194557794639 , 0.00720915368169191 , 0.00159949148613255 ]. 277s NOON of irrep B2u = [ 1.93599067791683 ]. 277s NOON of irrep B3u = [ 1.93599067791667 ]. 278s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252969976 , 1.33875135445397 , 1.37978878235929 , 1.20422722448561 , 0.251359552853789 , 0.251359552853774 , 1.04224606515565 , 1.36623478651499 , 1.27403575332955 , 0.225831231515974 , 0.240070983617843 , 0.240070983617882 ]. 278s Idistance(0) = 8.93659280529802 278s Idistance(1) = 11.6738882243591 278s Idistance(2) = 19.8479652324077 278s *************************************************** 278s *** Timing information 2-RDM and Correlations *** 278s *************************************************** 278s *** Elapsed wall time = 0.577833 seconds 278s *** |--> MPS gauge change = 0.004199 seconds 278s *** |--> Diagram calc = 0.131339 seconds 278s *** |--> Tensor update = 0.441195 seconds 278s *** |--> create = 0.053433 seconds 278s *** |--> destroy = 0.004787 seconds 278s *** |--> disk write = 0.057093 seconds 278s *** |--> disk read = 0.025073 seconds 278s *** |--> calc = 0.300635 seconds 278s *** Disk write bandwidth = 664.476659877442 MB/s 278s *** Disk read bandwidth = 1513.0605010323 MB/s 278s *************************************************** 278s Info on DMRG::operators rm call to system: 0 278s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352551307633 278s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 278s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967477774 278s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 278s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.35603729043669e-14 278s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46227259563869 -0.46227259563869 278s 278s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 278s Copyright (C) 2013-2021 Sebastian Wouters 278s 278s This program is free software; you can redistribute it and/or modify 278s it under the terms of the GNU General Public License as published by 278s the Free Software Foundation; either version 2 of the License, or 278s (at your option) any later version. 278s 278s This program is distributed in the hope that it will be useful, 278s but WITHOUT ANY WARRANTY; without even the implied warranty of 278s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 278s GNU General Public License for more details. 278s 278s You should have received a copy of the GNU General Public License along 278s with this program; if not, write to the Free Software Foundation, Inc., 278s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 278s 278s Stats: nIt(DAVIDSON) = 8 278s Energy at sites (10, 11) is -101.553302583814 278s Stats: nIt(DAVIDSON) = 10 278s Energy at sites (9, 10) is -102.153767526918 278s Stats: nIt(DAVIDSON) = 22 278s Energy at sites (8, 9) is -103.036678948711 278s Stats: nIt(DAVIDSON) = 19 278s Energy at sites (7, 8) is -105.168340179758 278s Stats: nIt(DAVIDSON) = 29 278s Energy at sites (6, 7) is -107.610925355354 282s Stats: nIt(DAVIDSON) = 36 282s Energy at sites (5, 6) is -109.151037204232 283s Stats: nIt(DAVIDSON) = 10 283s Energy at sites (4, 5) is -109.151043507901 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (3, 4) is -109.151043507901 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (2, 3) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (1, 2) is -109.151043507901 284s ****************************************************************** 284s *** Information on left sweep 0 of instruction 0: 284s *** Elapsed wall time = 5.819928 seconds 284s *** |--> S.join = 0.001815 seconds 284s *** |--> S.solve = 5.60123 seconds 284s *** |--> S.split = 0.007084 seconds 284s *** |--> Tensor update = 0.209332 seconds 284s *** |--> create = 0.024438 seconds 284s *** |--> destroy = 0.001941 seconds 284s *** |--> disk write = 0.036963 seconds 284s *** |--> disk read = 0.011926 seconds 284s *** |--> calc = 0.134019 seconds 284s *** Disk write bandwidth = 512.811395379755 MB/s 284s *** Disk read bandwidth = 1589.6380237539 MB/s 284s *** Minimum energy = -109.151043507901 284s *** Maximum discarded weight = 0 284s ****************************************************************** 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (0, 1) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (1, 2) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (2, 3) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (3, 4) is -109.1510435079 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (4, 5) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (5, 6) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (6, 7) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (7, 8) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (8, 9) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (9, 10) is -109.151043507901 284s ****************************************************************** 284s *** Information on right sweep 0 of instruction 0: 284s *** Elapsed wall time = 0.467962 seconds 284s *** |--> S.join = 0.00192 seconds 284s *** |--> S.solve = 0.273647 seconds 284s *** |--> S.split = 0.00699 seconds 284s *** |--> Tensor update = 0.184783 seconds 284s *** |--> create = 0.024727 seconds 284s *** |--> destroy = 0.002007 seconds 284s *** |--> disk write = 0.027529 seconds 284s *** |--> disk read = 0.011881 seconds 284s *** |--> calc = 0.118595 seconds 284s *** Disk write bandwidth = 688.656437621747 MB/s 284s *** Disk read bandwidth = 1595.40843425822 MB/s 284s *** Minimum energy = -109.151043507901 284s *** Maximum discarded weight = 0 284s *** Energy difference with respect to previous leftright sweep = 109.151043507901 284s ****************************************************************** 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (10, 11) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (9, 10) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (8, 9) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (7, 8) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (6, 7) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (5, 6) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (4, 5) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (3, 4) is -109.1510435079 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (2, 3) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (1, 2) is -109.151043507901 284s ****************************************************************** 284s *** Information on left sweep 1 of instruction 0: 284s *** Elapsed wall time = 0.480397 seconds 284s *** |--> S.join = 0.001813 seconds 284s *** |--> S.solve = 0.271103 seconds 284s *** |--> S.split = 0.007246 seconds 284s *** |--> Tensor update = 0.20008 seconds 284s *** |--> create = 0.024574 seconds 284s *** |--> destroy = 0.002006 seconds 284s *** |--> disk write = 0.027741 seconds 284s *** |--> disk read = 0.01194 seconds 284s *** |--> calc = 0.133777 seconds 284s *** Disk write bandwidth = 683.286385040982 MB/s 284s *** Disk read bandwidth = 1587.77412657362 MB/s 284s *** Minimum energy = -109.151043507901 284s *** Maximum discarded weight = 0 284s ****************************************************************** 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (0, 1) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (1, 2) is -109.151043507901 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (2, 3) is -109.151043507901 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (3, 4) is -109.1510435079 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (4, 5) is -109.151043507901 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (5, 6) is -109.151043507901 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (6, 7) is -109.151043507901 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (7, 8) is -109.151043507901 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (8, 9) is -109.151043507901 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (9, 10) is -109.151043507901 285s ****************************************************************** 285s *** Information on right sweep 1 of instruction 0: 285s *** Elapsed wall time = 0.470039 seconds 285s *** |--> S.join = 0.001788 seconds 285s *** |--> S.solve = 0.27323 seconds 285s *** |--> S.split = 0.00768 seconds 285s *** |--> Tensor update = 0.187165 seconds 285s *** |--> create = 0.024585 seconds 285s *** |--> destroy = 0.002012 seconds 285s *** |--> disk write = 0.028158 seconds 285s *** |--> disk read = 0.012282 seconds 285s *** |--> calc = 0.120092 seconds 285s *** Disk write bandwidth = 673.273068800663 MB/s 285s *** Disk read bandwidth = 1543.3192971358 MB/s 285s *** Minimum energy = -109.151043507901 285s *** Maximum discarded weight = 0 285s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 285s ****************************************************************** 285s *** Information on completed instruction 0: 285s *** The reduced virtual dimension DSU(2) = 500 285s *** The total number of reduced MPS variables = 42088 285s *** Minimum energy encountered during all instructions = -109.151043507901 285s *** Minimum energy encountered during the last sweep = -109.151043507901 285s *** Maximum discarded weight during the last sweep = 0 285s ****************************************************************** 285s Stats: nIt(DAVIDSON) = 6 285s Energy at sites (10, 11) is -109.151043507905 285s Stats: nIt(DAVIDSON) = 9 285s Energy at sites (9, 10) is -109.151043507912 285s Stats: nIt(DAVIDSON) = 9 285s Energy at sites (8, 9) is -109.151043507913 285s Stats: nIt(DAVIDSON) = 12 285s Energy at sites (7, 8) is -109.151043507914 286s Stats: nIt(DAVIDSON) = 16 286s Energy at sites (6, 7) is -109.151043507915 287s Stats: nIt(DAVIDSON) = 15 287s Energy at sites (5, 6) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 9 288s Energy at sites (4, 5) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (3, 4) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (2, 3) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (1, 2) is -109.15104350792 288s ****************************************************************** 288s *** Information on left sweep 0 of instruction 1: 288s *** Elapsed wall time = 3.102355 seconds 288s *** |--> S.join = 0.001827 seconds 288s *** |--> S.solve = 2.880977 seconds 288s *** |--> S.split = 0.006854 seconds 288s *** |--> Tensor update = 0.212515 seconds 288s *** |--> create = 0.02481 seconds 288s *** |--> destroy = 0.002159 seconds 288s *** |--> disk write = 0.042199 seconds 288s *** |--> disk read = 0.012322 seconds 288s *** |--> calc = 0.130985 seconds 288s *** Disk write bandwidth = 449.182388384129 MB/s 288s *** Disk read bandwidth = 1538.55080922651 MB/s 288s *** Minimum energy = -109.15104350792 288s *** Maximum discarded weight = 0 288s ****************************************************************** 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (0, 1) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (1, 2) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (2, 3) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (3, 4) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (4, 5) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (5, 6) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (6, 7) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (7, 8) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (8, 9) is -109.15104350792 288s Stats: nIt(DAVIDSON) = 1 288s Energy at sites (9, 10) is -109.15104350792 288s ****************************************************************** 288s *** Information on right sweep 0 of instruction 1: 288s *** Elapsed wall time = 0.464705 seconds 288s *** |--> S.join = 0.001839 seconds 288s *** |--> S.solve = 0.26965 seconds 288s *** |--> S.split = 0.006934 seconds 288s *** |--> Tensor update = 0.185833 seconds 288s *** |--> create = 0.024766 seconds 288s *** |--> destroy = 0.002007 seconds 288s *** |--> disk write = 0.028049 seconds 288s *** |--> disk read = 0.012122 seconds 288s *** |--> calc = 0.118847 seconds 288s *** Disk write bandwidth = 675.889446015511 MB/s 288s *** Disk read bandwidth = 1563.6897877761 MB/s 288s *** Minimum energy = -109.15104350792 288s *** Maximum discarded weight = 0 288s *** Energy difference with respect to previous leftright sweep = 1.90283344636555e-11 288s ****************************************************************** 288s *** Information on completed instruction 1: 288s *** The reduced virtual dimension DSU(2) = 1000 288s *** The total number of reduced MPS variables = 42088 288s *** Minimum energy encountered during all instructions = -109.15104350792 288s *** Minimum energy encountered during the last sweep = -109.15104350792 288s *** Maximum discarded weight during the last sweep = 0 288s ****************************************************************** 288s ******************************************** 288s *** 2-RDM and Correlations calculation *** 288s ******************************************** 289s N(N-1) = 90 289s Double trace of DMRG 2-RDM = 90.0000000000001 289s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350792 289s NOON of irrep Ag = [ 1.98871065639886 , 1.97536184335635 , 0.00984594664227734 , 0.00470488860651839 ]. 289s NOON of irrep B2g = [ 0.0697521717064229 ]. 289s NOON of irrep B3g = [ 0.0697521717064379 ]. 289s NOON of irrep B1u = [ 1.97776167340095 , 0.0233210601991766 , 0.00720720360995298 , 0.00159952869242272 ]. 289s NOON of irrep B2u = [ 1.93599142784052 ]. 289s NOON of irrep B3u = [ 1.93599142784012 ]. 289s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463502502043 , 1.33874717984214 , 1.37978707859049 , 1.20421763963868 , 0.251356540600734 , 0.251356540601656 , 1.04223029431199 , 1.3662361500457 , 1.27404266493147 , 0.225830071377389 , 0.240066877256714 , 0.240066877256652 ]. 289s Idistance(0) = 8.93660156875108 289s Idistance(1) = 11.6738923263486 289s Idistance(2) = 19.8477407557592 289s *************************************************** 289s *** Timing information 2-RDM and Correlations *** 289s *************************************************** 289s *** Elapsed wall time = 0.568994 seconds 289s *** |--> MPS gauge change = 0.00344 seconds 289s *** |--> Diagram calc = 0.127818 seconds 289s *** |--> Tensor update = 0.43659 seconds 289s *** |--> create = 0.05392 seconds 289s *** |--> destroy = 0.00611900000000001 seconds 289s *** |--> disk write = 0.056744 seconds 289s *** |--> disk read = 0.026364 seconds 289s *** |--> calc = 0.293269 seconds 289s *** Disk write bandwidth = 668.563477061589 MB/s 289s *** Disk read bandwidth = 1438.96851549017 MB/s 289s *************************************************** 289s Info on DMRG::operators rm call to system: 0 289s DMRGSCF::construct_gradient : Norm of the gradient = 3.10723345548806e-05 289s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 289s DMRGSCF::augmentedHessianNR : Norm of the update = 6.73292158699866e-05 289s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 289s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.74491491661517e-14 289s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15384125905759 -0.215387891770896 0.0615466327133106 289s 289s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 289s Copyright (C) 2013-2021 Sebastian Wouters 289s 289s This program is free software; you can redistribute it and/or modify 289s it under the terms of the GNU General Public License as published by 289s the Free Software Foundation; either version 2 of the License, or 289s (at your option) any later version. 289s 289s This program is distributed in the hope that it will be useful, 289s but WITHOUT ANY WARRANTY; without even the implied warranty of 289s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 289s GNU General Public License for more details. 289s 289s You should have received a copy of the GNU General Public License along 289s with this program; if not, write to the Free Software Foundation, Inc., 289s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 289s 289s Stats: nIt(DAVIDSON) = 8 289s Energy at sites (10, 11) is -100.925167122098 289s Stats: nIt(DAVIDSON) = 16 289s Energy at sites (9, 10) is -101.261310635721 289s Stats: nIt(DAVIDSON) = 23 289s Energy at sites (8, 9) is -102.868017616967 289s Stats: nIt(DAVIDSON) = 16 289s Energy at sites (7, 8) is -105.762861391299 290s Stats: nIt(DAVIDSON) = 40 290s Energy at sites (6, 7) is -107.236549238246 294s Stats: nIt(DAVIDSON) = 31 294s Energy at sites (5, 6) is -109.151034392717 295s Stats: nIt(DAVIDSON) = 11 295s Energy at sites (4, 5) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (3, 4) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (2, 3) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (1, 2) is -109.151043508009 295s ****************************************************************** 295s *** Information on left sweep 0 of instruction 0: 295s *** Elapsed wall time = 5.703485 seconds 295s *** |--> S.join = 0.001775 seconds 295s *** |--> S.solve = 5.484365 seconds 295s *** |--> S.split = 0.00714 seconds 295s *** |--> Tensor update = 0.209678 seconds 295s *** |--> create = 0.024445 seconds 295s *** |--> destroy = 0.002075 seconds 295s *** |--> disk write = 0.036419 seconds 295s *** |--> disk read = 0.011425 seconds 295s *** |--> calc = 0.135268 seconds 295s *** Disk write bandwidth = 520.471391510527 MB/s 295s *** Disk read bandwidth = 1659.34556422661 MB/s 295s *** Minimum energy = -109.151043508009 295s *** Maximum discarded weight = 0 295s ****************************************************************** 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (0, 1) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (1, 2) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (2, 3) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (3, 4) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (4, 5) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (5, 6) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (6, 7) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (7, 8) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (8, 9) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (9, 10) is -109.151043508009 295s ****************************************************************** 295s *** Information on right sweep 0 of instruction 0: 295s *** Elapsed wall time = 0.47 seconds 295s *** |--> S.join = 0.001807 seconds 295s *** |--> S.solve = 0.272845 seconds 295s *** |--> S.split = 0.007041 seconds 295s *** |--> Tensor update = 0.188051 seconds 295s *** |--> create = 0.024663 seconds 295s *** |--> destroy = 0.002195 seconds 295s *** |--> disk write = 0.027755 seconds 295s *** |--> disk read = 0.012162 seconds 295s *** |--> calc = 0.121231 seconds 295s *** Disk write bandwidth = 683.048930689572 MB/s 295s *** Disk read bandwidth = 1558.54691723581 MB/s 295s *** Minimum energy = -109.151043508009 295s *** Maximum discarded weight = 0 295s *** Energy difference with respect to previous leftright sweep = 109.151043508009 295s ****************************************************************** 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (10, 11) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (9, 10) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (8, 9) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (7, 8) is -109.151043508009 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (6, 7) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (5, 6) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (4, 5) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (3, 4) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (2, 3) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (1, 2) is -109.151043508009 296s ****************************************************************** 296s *** Information on left sweep 1 of instruction 0: 296s *** Elapsed wall time = 0.485654 seconds 296s *** |--> S.join = 0.001853 seconds 296s *** |--> S.solve = 0.273684 seconds 296s *** |--> S.split = 0.007192 seconds 296s *** |--> Tensor update = 0.202745 seconds 296s *** |--> create = 0.024483 seconds 296s *** |--> destroy = 0.002103 seconds 296s *** |--> disk write = 0.028268 seconds 296s *** |--> disk read = 0.012126 seconds 296s *** |--> calc = 0.135708 seconds 296s *** Disk write bandwidth = 670.547884796302 MB/s 296s *** Disk read bandwidth = 1563.41935273702 MB/s 296s *** Minimum energy = -109.151043508009 296s *** Maximum discarded weight = 0 296s ****************************************************************** 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (0, 1) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (1, 2) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (2, 3) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (3, 4) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (4, 5) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (5, 6) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (6, 7) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (7, 8) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (8, 9) is -109.151043508009 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (9, 10) is -109.151043508009 296s ****************************************************************** 296s *** Information on right sweep 1 of instruction 0: 296s *** Elapsed wall time = 0.472278 seconds 296s *** |--> S.join = 0.001818 seconds 296s *** |--> S.solve = 0.27494 seconds 296s *** |--> S.split = 0.00712 seconds 296s *** |--> Tensor update = 0.188171 seconds 296s *** |--> create = 0.024713 seconds 296s *** |--> destroy = 0.002008 seconds 296s *** |--> disk write = 0.027871 seconds 296s *** |--> disk read = 0.012313 seconds 296s *** |--> calc = 0.121226 seconds 296s *** Disk write bandwidth = 680.206059032294 MB/s 296s *** Disk read bandwidth = 1539.43373730381 MB/s 296s *** Minimum energy = -109.151043508009 296s *** Maximum discarded weight = 0 296s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-14 296s ****************************************************************** 296s *** Information on completed instruction 0: 296s *** The reduced virtual dimension DSU(2) = 500 296s *** The total number of reduced MPS variables = 42088 296s *** Minimum energy encountered during all instructions = -109.151043508009 296s *** Minimum energy encountered during the last sweep = -109.151043508009 296s *** Maximum discarded weight during the last sweep = 0 296s ****************************************************************** 296s Stats: nIt(DAVIDSON) = 6 296s Energy at sites (10, 11) is -109.151043508011 296s Stats: nIt(DAVIDSON) = 8 296s Energy at sites (9, 10) is -109.151043508013 296s Stats: nIt(DAVIDSON) = 9 296s Energy at sites (8, 9) is -109.151043508014 296s Stats: nIt(DAVIDSON) = 10 296s Energy at sites (7, 8) is -109.151043508015 297s Stats: nIt(DAVIDSON) = 15 297s Energy at sites (6, 7) is -109.151043508017 298s Stats: nIt(DAVIDSON) = 15 298s Energy at sites (5, 6) is -109.15104350802 299s Stats: nIt(DAVIDSON) = 9 299s Energy at sites (4, 5) is -109.15104350802 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (3, 4) is -109.15104350802 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (2, 3) is -109.15104350802 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (1, 2) is -109.15104350802 299s ****************************************************************** 299s *** Information on left sweep 0 of instruction 1: 299s *** Elapsed wall time = 3.064991 seconds 299s *** |--> S.join = 0.001772 seconds 299s *** |--> S.solve = 2.856962 seconds 299s *** |--> S.split = 0.006996 seconds 299s *** |--> Tensor update = 0.198768 seconds 299s *** |--> create = 0.025547 seconds 299s *** |--> destroy = 0.002199 seconds 299s *** |--> disk write = 0.028038 seconds 299s *** |--> disk read = 0.01188 seconds 299s *** |--> calc = 0.131064 seconds 299s *** Disk write bandwidth = 676.048491597898 MB/s 299s *** Disk read bandwidth = 1595.79318781894 MB/s 299s *** Minimum energy = -109.15104350802 299s *** Maximum discarded weight = 0 299s ****************************************************************** 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (0, 1) is -109.15104350802 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (1, 2) is -109.15104350802 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (2, 3) is -109.15104350802 299s Stats: nIt(DAVIDSON) = 1 299s Energy at sites (3, 4) is -109.15104350802 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (4, 5) is -109.15104350802 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (5, 6) is -109.15104350802 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (6, 7) is -109.15104350802 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (7, 8) is -109.15104350802 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (8, 9) is -109.15104350802 300s Stats: nIt(DAVIDSON) = 1 300s Energy at sites (9, 10) is -109.15104350802 300s ****************************************************************** 300s *** Information on right sweep 0 of instruction 1: 300s *** Elapsed wall time = 0.464879 seconds 300s *** |--> S.join = 0.001763 seconds 300s *** |--> S.solve = 0.270124 seconds 300s *** |--> S.split = 0.00693 seconds 300s *** |--> Tensor update = 0.18567 seconds 300s *** |--> create = 0.02469 seconds 300s *** |--> destroy = 0.002059 seconds 300s *** |--> disk write = 0.027329 seconds 300s *** |--> disk read = 0.012085 seconds 300s *** |--> calc = 0.119465 seconds 300s *** Disk write bandwidth = 693.696186149843 MB/s 300s *** Disk read bandwidth = 1568.47725340686 MB/s 300s *** Minimum energy = -109.15104350802 300s *** Maximum discarded weight = 0 300s *** Energy difference with respect to previous leftright sweep = 1.11413100967184e-11 300s ****************************************************************** 300s *** Information on completed instruction 1: 300s *** The reduced virtual dimension DSU(2) = 1000 300s *** The total number of reduced MPS variables = 42088 300s *** Minimum energy encountered during all instructions = -109.15104350802 300s *** Minimum energy encountered during the last sweep = -109.15104350802 300s *** Maximum discarded weight during the last sweep = 0 300s ****************************************************************** 300s ******************************************** 300s *** 2-RDM and Correlations calculation *** 300s ******************************************** 300s N(N-1) = 90 300s Double trace of DMRG 2-RDM = 90.0000000000001 300s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 300s NOON of irrep Ag = [ 1.98871063399166 , 1.97536197332747 , 0.0098459181637114 , 0.00470461539964544 ]. 300s NOON of irrep B2g = [ 0.0697523236272141 ]. 300s NOON of irrep B3g = [ 0.0697523236288537 ]. 300s NOON of irrep B1u = [ 1.97776169847092 , 0.0233211321062154 , 0.00720716906482061 , 0.00159956947251208 ]. 300s NOON of irrep B2u = [ 1.93599132137268 ]. 300s NOON of irrep B3u = [ 1.9359913213743 ]. 300s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463444502972 , 1.33874707322756 , 1.37978706056269 , 1.2042173705906 , 0.251356879768433 , 0.251356879771533 , 1.04222966535753 , 1.36623614217677 , 1.27404306591183 , 0.22583008895057 , 0.240067135611788 , 0.240067135608581 ]. 300s Idistance(0) = 8.93660179931936 300s Idistance(1) = 11.6738926528581 300s Idistance(2) = 19.8477368051337 300s *************************************************** 300s *** Timing information 2-RDM and Correlations *** 300s *************************************************** 300s *** Elapsed wall time = 0.575647 seconds 300s *** |--> MPS gauge change = 0.003382 seconds 300s *** |--> Diagram calc = 0.128357 seconds 300s *** |--> Tensor update = 0.442777 seconds 300s *** |--> create = 0.053772 seconds 300s *** |--> destroy = 0.006341 seconds 300s *** |--> disk write = 0.05727 seconds 300s *** |--> disk read = 0.026776 seconds 300s *** |--> calc = 0.298442 seconds 300s *** Disk write bandwidth = 662.423012788245 MB/s 300s *** Disk read bandwidth = 1416.82723119147 MB/s 300s *************************************************** 300s Info on DMRG::operators rm call to system: 0 300s DMRGSCF::construct_gradient : Norm of the gradient = 3.83747699334299e-06 300s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 300s DMRGSCF::augmentedHessianNR : Norm of the update = 7.99855950988475e-07 300s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 300s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.53096353233281e-14 300s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.0235181577524 -0.0256308540742646 0.00289259936819194 -0.000779903046329493 300s 300s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 300s Copyright (C) 2013-2021 Sebastian Wouters 300s 300s This program is free software; you can redistribute it and/or modify 300s it under the terms of the GNU General Public License as published by 300s the Free Software Foundation; either version 2 of the License, or 300s (at your option) any later version. 300s 300s This program is distributed in the hope that it will be useful, 300s but WITHOUT ANY WARRANTY; without even the implied warranty of 300s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 300s GNU General Public License for more details. 300s 300s You should have received a copy of the GNU General Public License along 300s with this program; if not, write to the Free Software Foundation, Inc., 300s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 300s 301s Stats: nIt(DAVIDSON) = 8 301s Energy at sites (10, 11) is -100.912210022456 301s Stats: nIt(DAVIDSON) = 21 301s Energy at sites (9, 10) is -102.396815587506 301s Stats: nIt(DAVIDSON) = 18 301s Energy at sites (8, 9) is -103.169382013042 301s Stats: nIt(DAVIDSON) = 18 301s Energy at sites (7, 8) is -105.302064996422 302s Stats: nIt(DAVIDSON) = 31 302s Energy at sites (6, 7) is -107.661645876812 306s Stats: nIt(DAVIDSON) = 43 306s Energy at sites (5, 6) is -109.151035352702 307s Stats: nIt(DAVIDSON) = 11 307s Energy at sites (4, 5) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (3, 4) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (2, 3) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (1, 2) is -109.151043508009 308s ****************************************************************** 308s *** Information on left sweep 0 of instruction 0: 308s *** Elapsed wall time = 6.829568 seconds 308s *** |--> S.join = 0.0018 seconds 308s *** |--> S.solve = 6.581359 seconds 308s *** |--> S.split = 0.024236 seconds 308s *** |--> Tensor update = 0.221402 seconds 308s *** |--> create = 0.024605 seconds 308s *** |--> destroy = 0.002062 seconds 308s *** |--> disk write = 0.039173 seconds 308s *** |--> disk read = 0.01171 seconds 308s *** |--> calc = 0.143813 seconds 308s *** Disk write bandwidth = 483.880417824059 MB/s 308s *** Disk read bandwidth = 1618.96012564381 MB/s 308s *** Minimum energy = -109.151043508009 308s *** Maximum discarded weight = 0 308s ****************************************************************** 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (0, 1) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (1, 2) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (2, 3) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (3, 4) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (4, 5) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (5, 6) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (6, 7) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (7, 8) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (8, 9) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (9, 10) is -109.151043508009 308s ****************************************************************** 308s *** Information on right sweep 0 of instruction 0: 308s *** Elapsed wall time = 0.461724 seconds 308s *** |--> S.join = 0.001719 seconds 308s *** |--> S.solve = 0.26733 seconds 308s *** |--> S.split = 0.007011 seconds 308s *** |--> Tensor update = 0.18491 seconds 308s *** |--> create = 0.024582 seconds 308s *** |--> destroy = 0.002125 seconds 308s *** |--> disk write = 0.027769 seconds 308s *** |--> disk read = 0.011851 seconds 308s *** |--> calc = 0.118542 seconds 308s *** Disk write bandwidth = 682.704565209012 MB/s 308s *** Disk read bandwidth = 1599.44710213669 MB/s 308s *** Minimum energy = -109.151043508009 308s *** Maximum discarded weight = 0 308s *** Energy difference with respect to previous leftright sweep = 109.151043508009 308s ****************************************************************** 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (10, 11) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (9, 10) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (8, 9) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (7, 8) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (6, 7) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (5, 6) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (4, 5) is -109.151043508009 308s Stats: nIt(DAVIDSON) = 1 308s Energy at sites (3, 4) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (2, 3) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (1, 2) is -109.151043508009 309s ****************************************************************** 309s *** Information on left sweep 1 of instruction 0: 309s *** Elapsed wall time = 0.482531 seconds 309s *** |--> S.join = 0.001835 seconds 309s *** |--> S.solve = 0.273543 seconds 309s *** |--> S.split = 0.006983 seconds 309s *** |--> Tensor update = 0.199427 seconds 309s *** |--> create = 0.02456 seconds 309s *** |--> destroy = 0.002074 seconds 309s *** |--> disk write = 0.027727 seconds 309s *** |--> disk read = 0.012339 seconds 309s *** |--> calc = 0.132685 seconds 309s *** Disk write bandwidth = 683.631392051858 MB/s 309s *** Disk read bandwidth = 1536.43107798761 MB/s 309s *** Minimum energy = -109.151043508009 309s *** Maximum discarded weight = 0 309s ****************************************************************** 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (0, 1) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (1, 2) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (2, 3) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (3, 4) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (4, 5) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (5, 6) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (6, 7) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (7, 8) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (8, 9) is -109.151043508009 309s Stats: nIt(DAVIDSON) = 1 309s Energy at sites (9, 10) is -109.151043508009 309s ****************************************************************** 309s *** Information on right sweep 1 of instruction 0: 309s *** Elapsed wall time = 0.494259 seconds 309s *** |--> S.join = 0.008607 seconds 309s *** |--> S.solve = 0.274315 seconds 309s *** |--> S.split = 0.006964 seconds 309s *** |--> Tensor update = 0.203802 seconds 309s *** |--> create = 0.024774 seconds 309s *** |--> destroy = 0.003681 seconds 309s *** |--> disk write = 0.043483 seconds 309s *** |--> disk read = 0.012412 seconds 309s *** |--> calc = 0.119404 seconds 309s *** Disk write bandwidth = 435.98700805577 MB/s 309s *** Disk read bandwidth = 1527.15497965049 MB/s 309s *** Minimum energy = -109.151043508009 309s *** Maximum discarded weight = 0 309s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 309s ****************************************************************** 309s *** Information on completed instruction 0: 309s *** The reduced virtual dimension DSU(2) = 500 309s *** The total number of reduced MPS variables = 42088 309s *** Minimum energy encountered during all instructions = -109.151043508009 309s *** Minimum energy encountered during the last sweep = -109.151043508009 309s *** Maximum discarded weight during the last sweep = 0 309s ****************************************************************** 309s Stats: nIt(DAVIDSON) = 6 309s Energy at sites (10, 11) is -109.151043508011 309s Stats: nIt(DAVIDSON) = 8 309s Energy at sites (9, 10) is -109.151043508013 309s Stats: nIt(DAVIDSON) = 9 309s Energy at sites (8, 9) is -109.151043508014 309s Stats: nIt(DAVIDSON) = 10 309s Energy at sites (7, 8) is -109.151043508014 309s Stats: nIt(DAVIDSON) = 15 309s Energy at sites (6, 7) is -109.151043508017 311s Stats: nIt(DAVIDSON) = 14 311s Energy at sites (5, 6) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 9 312s Energy at sites (4, 5) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (3, 4) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (2, 3) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (1, 2) is -109.15104350802 312s ****************************************************************** 312s *** Information on left sweep 0 of instruction 1: 312s *** Elapsed wall time = 3.005367 seconds 312s *** |--> S.join = 0.001806 seconds 312s *** |--> S.solve = 2.798173 seconds 312s *** |--> S.split = 0.006994 seconds 312s *** |--> Tensor update = 0.19823 seconds 312s *** |--> create = 0.024574 seconds 312s *** |--> destroy = 0.002123 seconds 312s *** |--> disk write = 0.028283 seconds 312s *** |--> disk read = 0.012268 seconds 312s *** |--> calc = 0.130936 seconds 312s *** Disk write bandwidth = 670.192257095141 MB/s 312s *** Disk read bandwidth = 1545.32304135059 MB/s 312s *** Minimum energy = -109.15104350802 312s *** Maximum discarded weight = 0 312s ****************************************************************** 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (0, 1) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (1, 2) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (2, 3) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (3, 4) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (4, 5) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (5, 6) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (6, 7) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (7, 8) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (8, 9) is -109.15104350802 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (9, 10) is -109.15104350802 312s ****************************************************************** 312s *** Information on right sweep 0 of instruction 1: 312s *** Elapsed wall time = 0.465925 seconds 312s *** |--> S.join = 0.001849 seconds 312s *** |--> S.solve = 0.270664 seconds 312s *** |--> S.split = 0.006968 seconds 312s *** |--> Tensor update = 0.186128 seconds 312s *** |--> create = 0.024635 seconds 312s *** |--> destroy = 0.002059 seconds 312s *** |--> disk write = 0.028191 seconds 312s *** |--> disk read = 0.01223 seconds 312s *** |--> calc = 0.11897 seconds 312s *** Disk write bandwidth = 672.484944531555 MB/s 312s *** Disk read bandwidth = 1549.88124345232 MB/s 312s *** Minimum energy = -109.15104350802 312s *** Maximum discarded weight = 0 312s *** Energy difference with respect to previous leftright sweep = 1.09139364212751e-11 312s ****************************************************************** 312s *** Information on completed instruction 1: 312s *** The reduced virtual dimension DSU(2) = 1000 312s *** The total number of reduced MPS variables = 42088 312s *** Minimum energy encountered during all instructions = -109.15104350802 312s *** Minimum energy encountered during the last sweep = -109.15104350802 312s *** Maximum discarded weight during the last sweep = 0 312s ****************************************************************** 312s ******************************************** 312s *** 2-RDM and Correlations calculation *** 312s ******************************************** 313s N(N-1) = 90 313s Double trace of DMRG 2-RDM = 90.0000000000002 313s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 313s NOON of irrep Ag = [ 1.98871063376541 , 1.97536197526959 , 0.00984591694650294 , 0.00470461410824397 ]. 313s NOON of irrep B2g = [ 0.06975233205307 ]. 313s NOON of irrep B3g = [ 0.0697523320532809 ]. 313s NOON of irrep B1u = [ 1.97776169570572 , 0.0233211325408269 , 0.00720716796933785 , 0.00159956992310495 ]. 313s NOON of irrep B2u = [ 1.93599131483237 ]. 313s NOON of irrep B3u = [ 1.93599131483256 ]. 313s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463442941799 , 1.33874707660392 , 1.3797870622042 , 1.20421735863123 , 0.25135690080494 , 0.251356900805503 , 1.04222964705006 , 1.36623614061513 , 1.27404307699009 , 0.225830092570121 , 0.240067153365945 , 0.240067153365402 ]. 313s Idistance(0) = 8.93660181801874 313s Idistance(1) = 11.6738927100948 313s Idistance(2) = 19.8477370016208 313s *************************************************** 313s *** Timing information 2-RDM and Correlations *** 313s *************************************************** 313s *** Elapsed wall time = 0.569048 seconds 313s *** |--> MPS gauge change = 0.003576 seconds 313s *** |--> Diagram calc = 0.127354 seconds 313s *** |--> Tensor update = 0.436977 seconds 313s *** |--> create = 0.053868 seconds 313s *** |--> destroy = 0.006244 seconds 313s *** |--> disk write = 0.058291 seconds 313s *** |--> disk read = 0.027446 seconds 313s *** |--> calc = 0.29095 seconds 313s *** Disk write bandwidth = 650.820297170795 MB/s 313s *** Disk read bandwidth = 1382.24025148957 MB/s 313s *************************************************** 313s Info on DMRG::operators rm call to system: 0 313s DMRGSCF::construct_gradient : Norm of the gradient = 6.56811267133411e-08 313s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 21 Davidson iterations. 313s DMRGSCF::augmentedHessianNR : Norm of the update = 1.15431070555086e-07 313s No file /tmp/CheMPS2_eri_temp.h5 found. 313s 313s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 313s Copyright (C) 2013-2021 Sebastian Wouters 313s 313s This program is free software; you can redistribute it and/or modify 313s it under the terms of the GNU General Public License as published by 313s the Free Software Foundation; either version 2 of the License, or 313s (at your option) any later version. 313s 313s This program is distributed in the hope that it will be useful, 313s but WITHOUT ANY WARRANTY; without even the implied warranty of 313s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 313s GNU General Public License for more details. 313s 313s You should have received a copy of the GNU General Public License along 313s with this program; if not, write to the Free Software Foundation, Inc., 313s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 313s 313s Stats: nIt(DAVIDSON) = 8 313s Energy at sites (10, 11) is -101.511749665919 313s Stats: nIt(DAVIDSON) = 13 313s Energy at sites (9, 10) is -101.829004690423 313s Stats: nIt(DAVIDSON) = 17 313s Energy at sites (8, 9) is -103.280504030312 313s Stats: nIt(DAVIDSON) = 17 313s Energy at sites (7, 8) is -105.398583425477 314s Stats: nIt(DAVIDSON) = 26 314s Energy at sites (6, 7) is -107.52092825786 318s Stats: nIt(DAVIDSON) = 37 318s Energy at sites (5, 6) is -109.151033973525 319s Stats: nIt(DAVIDSON) = 10 319s Energy at sites (4, 5) is -109.151043507999 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (3, 4) is -109.151043507999 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (2, 3) is -109.151043507999 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (1, 2) is -109.151043507999 319s ****************************************************************** 319s *** Information on left sweep 0 of instruction 0: 319s *** Elapsed wall time = 5.843726 seconds 319s *** |--> S.join = 0.001778 seconds 319s *** |--> S.solve = 5.638063 seconds 319s *** |--> S.split = 0.007059 seconds 319s *** |--> Tensor update = 0.196439 seconds 319s *** |--> create = 0.024555 seconds 319s *** |--> destroy = 0.002173 seconds 319s *** |--> disk write = 0.026844 seconds 319s *** |--> disk read = 0.010844 seconds 319s *** |--> calc = 0.131982 seconds 319s *** Disk write bandwidth = 706.118596610858 MB/s 319s *** Disk read bandwidth = 1748.25000657406 MB/s 319s *** Minimum energy = -109.151043507999 319s *** Maximum discarded weight = 0 319s ****************************************************************** 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (0, 1) is -109.151043507999 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (1, 2) is -109.151043507999 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (2, 3) is -109.151043507999 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (3, 4) is -109.151043507999 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (4, 5) is -109.151043507999 319s Stats: nIt(DAVIDSON) = 1 319s Energy at sites (5, 6) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (6, 7) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (7, 8) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (8, 9) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (9, 10) is -109.151043507999 320s ****************************************************************** 320s *** Information on right sweep 0 of instruction 0: 320s *** Elapsed wall time = 0.544235 seconds 320s *** |--> S.join = 0.001753 seconds 320s *** |--> S.solve = 0.297522 seconds 320s *** |--> S.split = 0.029438 seconds 320s *** |--> Tensor update = 0.192127 seconds 320s *** |--> create = 0.02448 seconds 320s *** |--> destroy = 0.002131 seconds 320s *** |--> disk write = 0.035459 seconds 320s *** |--> disk read = 0.011491 seconds 320s *** |--> calc = 0.118527 seconds 320s *** Disk write bandwidth = 534.646297732284 MB/s 320s *** Disk read bandwidth = 1649.55596618413 MB/s 320s *** Minimum energy = -109.151043507999 320s *** Maximum discarded weight = 0 320s *** Energy difference with respect to previous leftright sweep = 109.151043507999 320s ****************************************************************** 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (10, 11) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (9, 10) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (8, 9) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (7, 8) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (6, 7) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (5, 6) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (4, 5) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (3, 4) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (2, 3) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (1, 2) is -109.151043507999 320s ****************************************************************** 320s *** Information on left sweep 1 of instruction 0: 320s *** Elapsed wall time = 0.499449 seconds 320s *** |--> S.join = 0.002348 seconds 320s *** |--> S.solve = 0.280781 seconds 320s *** |--> S.split = 0.006958 seconds 320s *** |--> Tensor update = 0.208593 seconds 320s *** |--> create = 0.025787 seconds 320s *** |--> destroy = 0.003645 seconds 320s *** |--> disk write = 0.027295 seconds 320s *** |--> disk read = 0.012241 seconds 320s *** |--> calc = 0.139577 seconds 320s *** Disk write bandwidth = 694.451277062534 MB/s 320s *** Disk read bandwidth = 1548.73156370305 MB/s 320s *** Minimum energy = -109.151043507999 320s *** Maximum discarded weight = 0 320s ****************************************************************** 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (0, 1) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (1, 2) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (2, 3) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (3, 4) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (4, 5) is -109.151043507999 320s Stats: nIt(DAVIDSON) = 1 320s Energy at sites (5, 6) is -109.151043507999 321s Stats: nIt(DAVIDSON) = 1 321s Energy at sites (6, 7) is -109.151043507999 321s Stats: nIt(DAVIDSON) = 1 321s Energy at sites (7, 8) is -109.151043507999 321s Stats: nIt(DAVIDSON) = 1 321s Energy at sites (8, 9) is -109.151043507999 321s Stats: nIt(DAVIDSON) = 1 321s Energy at sites (9, 10) is -109.151043507999 321s ****************************************************************** 321s *** Information on right sweep 1 of instruction 0: 321s *** Elapsed wall time = 0.474265 seconds 321s *** |--> S.join = 0.00183 seconds 321s *** |--> S.solve = 0.274101 seconds 321s *** |--> S.split = 0.007091 seconds 321s *** |--> Tensor update = 0.19081 seconds 321s *** |--> create = 0.026154 seconds 321s *** |--> destroy = 0.003645 seconds 321s *** |--> disk write = 0.02785 seconds 321s *** |--> disk read = 0.012401 seconds 321s *** |--> calc = 0.120714 seconds 321s *** Disk write bandwidth = 680.718961267112 MB/s 321s *** Disk read bandwidth = 1528.50960466268 MB/s 321s *** Minimum energy = -109.151043507999 321s *** Maximum discarded weight = 0 321s *** Energy difference with respect to previous leftright sweep = 5.6843418860808e-14 321s ****************************************************************** 321s *** Information on completed instruction 0: 321s *** The reduced virtual dimension DSU(2) = 500 321s *** The total number of reduced MPS variables = 42088 321s *** Minimum energy encountered during all instructions = -109.151043507999 321s *** Minimum energy encountered during the last sweep = -109.151043507999 321s *** Maximum discarded weight during the last sweep = 0 321s ****************************************************************** 321s Stats: nIt(DAVIDSON) = 6 321s Energy at sites (10, 11) is -109.151043508003 321s Stats: nIt(DAVIDSON) = 8 321s Energy at sites (9, 10) is -109.151043508008 321s Stats: nIt(DAVIDSON) = 9 321s Energy at sites (8, 9) is -109.151043508009 321s Stats: nIt(DAVIDSON) = 10 321s Energy at sites (7, 8) is -109.15104350801 321s Stats: nIt(DAVIDSON) = 15 321s Energy at sites (6, 7) is -109.151043508014 323s Stats: nIt(DAVIDSON) = 16 323s Energy at sites (5, 6) is -109.15104350802 324s Stats: nIt(DAVIDSON) = 9 324s Energy at sites (4, 5) is -109.15104350802 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (3, 4) is -109.15104350802 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (2, 3) is -109.15104350802 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (1, 2) is -109.15104350802 324s ****************************************************************** 324s *** Information on left sweep 0 of instruction 1: 324s *** Elapsed wall time = 3.491212 seconds 324s *** |--> S.join = 0.009738 seconds 324s *** |--> S.solve = 3.222755 seconds 324s *** |--> S.split = 0.022483 seconds 324s *** |--> Tensor update = 0.219533 seconds 324s *** |--> create = 0.027528 seconds 324s *** |--> destroy = 0.005058 seconds 324s *** |--> disk write = 0.034151 seconds 324s *** |--> disk read = 0.016799 seconds 324s *** |--> calc = 0.135936 seconds 324s *** Disk write bandwidth = 555.03638568188 MB/s 324s *** Disk read bandwidth = 1128.52092810816 MB/s 324s *** Minimum energy = -109.15104350802 324s *** Maximum discarded weight = 0 324s ****************************************************************** 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (0, 1) is -109.15104350802 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (1, 2) is -109.15104350802 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (2, 3) is -109.15104350802 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (3, 4) is -109.15104350802 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (4, 5) is -109.15104350802 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (5, 6) is -109.15104350802 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (6, 7) is -109.15104350802 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (7, 8) is -109.15104350802 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (8, 9) is -109.15104350802 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (9, 10) is -109.15104350802 325s ****************************************************************** 325s *** Information on right sweep 0 of instruction 1: 325s *** Elapsed wall time = 0.478465 seconds 325s *** |--> S.join = 0.001754 seconds 325s *** |--> S.solve = 0.274784 seconds 325s *** |--> S.split = 0.007604 seconds 325s *** |--> Tensor update = 0.194014 seconds 325s *** |--> create = 0.026573 seconds 325s *** |--> destroy = 0.004261 seconds 325s *** |--> disk write = 0.028795 seconds 325s *** |--> disk read = 0.012694 seconds 325s *** |--> calc = 0.121644 seconds 325s *** Disk write bandwidth = 658.378991883628 MB/s 325s *** Disk read bandwidth = 1493.22889612588 MB/s 325s *** Minimum energy = -109.15104350802 325s *** Maximum discarded weight = 0 325s *** Energy difference with respect to previous leftright sweep = 2.13447037822334e-11 325s ****************************************************************** 325s *** Information on completed instruction 1: 325s *** The reduced virtual dimension DSU(2) = 1000 325s *** The total number of reduced MPS variables = 42088 325s *** Minimum energy encountered during all instructions = -109.15104350802 325s *** Minimum energy encountered during the last sweep = -109.15104350802 325s *** Maximum discarded weight during the last sweep = 0 325s ****************************************************************** 325s **************************************************** 325s *** 2-RDM, 3-RDM, and Correlations calculation *** 325s **************************************************** 325s N(N-1) = 90 325s Double trace of DMRG 2-RDM = 90.0000000000001 325s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 325s NOON of irrep Ag = [ 1.98871063376543 , 1.97536197526924 , 0.00984591694641308 , 0.00470461410824349 ]. 325s NOON of irrep B2g = [ 0.0697523320520618 ]. 325s NOON of irrep B3g = [ 0.0697523320522711 ]. 325s NOON of irrep B1u = [ 1.9777616957059 , 0.0233211325410987 , 0.00720716796925631 , 0.00159956992312309 ]. 325s NOON of irrep B2u = [ 1.9359913148334 ]. 325s NOON of irrep B3u = [ 1.93599131483359 ]. 326s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463442941865 , 1.33874707660395 , 1.37978706220404 , 1.20421735862993 , 0.251356900800817 , 0.251356900801377 , 1.04222964704947 , 1.36623614061499 , 1.27404307699064 , 0.225830092571609 , 0.240067153361777 , 0.240067153361239 ]. 326s Idistance(0) = 8.93660181799543 326s Idistance(1) = 11.6738927100623 326s Idistance(2) = 19.8477370016002 326s N(N-1)(N-2) = 720 326s Triple trace of DMRG 3-RDM = 720.000000000002 326s *********************************************************** 326s *** Timing information 2-RDM, 3-RDM, and Correlations *** 326s *********************************************************** 326s *** Elapsed wall time = 1.476351 seconds 326s *** |--> MPS gauge change = 0.003488 seconds 326s *** |--> Diagram calc = 0.467273 seconds 326s *** |--> Tensor update = 0.994631 seconds 326s *** |--> create = 0.11002 seconds 326s *** |--> destroy = 0.020198 seconds 326s *** |--> disk write = 0.061889 seconds 326s *** |--> disk read = 0.036731 seconds 326s *** |--> calc = 0.766687 seconds 326s *** Disk write bandwidth = 612.983986530447 MB/s 326s *** Disk read bandwidth = 1032.83237435362 MB/s 326s *********************************************************** 329s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 2.56116 seconds. 329s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 332s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 2.872282 seconds. 332s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 334s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 2.604953 seconds. 334s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 337s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 2.484999 seconds. 337s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 339s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 2.478687 seconds. 339s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 342s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 2.610801 seconds. 342s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 345s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 2.723887 seconds. 345s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 347s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 2.492049 seconds. 347s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 350s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 2.473241 seconds. 350s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 352s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 2.497147 seconds. 352s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 355s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 2.50485 seconds. 355s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 357s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 2.586616 seconds. 357s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 358s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 359s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 360s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 2.511167 seconds. 360s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 360s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 361s DMRG::solve_fock : Accuracy = 5.55111512312578e-17 362s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 2.475459 seconds. 362s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 363s DMRG::solve_fock : Accuracy = 3.5527136788005e-15 364s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 365s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 2.650185 seconds. 365s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 365s DMRG::solve_fock : Accuracy = 1.49880108324396e-15 367s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 368s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 2.644773 seconds. 368s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 368s DMRG::solve_fock : Accuracy = 2.38697950294409e-15 370s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 371s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 3.401119 seconds. 371s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 371s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 373s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 374s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 2.497643 seconds. 374s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 374s DMRG::solve_fock : Accuracy = 0 375s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 376s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 2.54763 seconds. 376s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 376s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 378s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 379s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 2.543149 seconds. 379s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 379s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 380s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 381s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 2.575326 seconds. 382s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 382s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 383s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 384s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 2.496377 seconds. 384s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 384s DMRG::solve_fock : Accuracy = 2.66453525910038e-15 385s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 387s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 2.681197 seconds. 387s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 387s DMRG::solve_fock : Accuracy = 1.88737914186277e-15 388s DMRG::solve_fock : Accuracy = 5.55111512312578e-17 389s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 2.491962 seconds. 389s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 389s Info on DMRG::operators rm call to system: 0 389s CASPT2 : Deviation from pseudocanonical = 3.11380839813747 390s No file /tmp/CheMPS2_eri_temp.h5 found. 390s CASPT2 : Deviation from pseudocanonical = 3.29859791105001e-15 390s CASPT2 : Old size V_SD space = 7826 390s CASPT2 : Wall time tensors = 0.21667 seconds 392s CASPT2 : New size V_SD space = 7766 392s CASPT2 : Wall time diag(ovlp) = 2.056426 seconds 392s CASPT2 : Solution algorithm = Davidson 392s CASPT2 : Minimum(diagonal) = 1.24525740085066 392s CASPT2 : Number of iterations = 13 392s CASPT2 : Residual norm = 3.55077132802588e-11 392s CASPT2 : Reference weight = 0.971378386023815 392s CASPT2 : Wall time solution = 0.085298 seconds 392s CASPT2 : E2 [DIAGONAL] = -0.116186995109308 392s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484093157 392s CASPT2 : E2 [VARIATIONAL] = -0.116979484093164 392s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992113 392s Info on system( rm CheMPS2_DIIS.h5 ) = 0 392s 393s autopkgtest [17:02:41]: test bintest: -----------------------] 394s bintest PASS 394s autopkgtest [17:02:42]: test bintest: - - - - - - - - - - results - - - - - - - - - - 394s autopkgtest [17:02:42]: @@@@@@@@@@@@@@@@@@@@ summary 394s libtest PASS 394s pytest PASS 394s bintest PASS 405s Creating nova instance adt-noble-arm64-chemps2-20240316-165608-juju-7f2275-prod-proposed-migration-environment-2 from image adt/ubuntu-noble-arm64-server-20240314.img (UUID 7faf5f09-d335-4346-a441-4eab2f9c04fe)...