0s autopkgtest [11:03:02]: starting date and time: 2024-03-16 11:03:02+0000 0s autopkgtest [11:03:02]: git checkout: b506e79c ssh-setup/nova: fix ARCH having two lines of data 0s autopkgtest [11:03:02]: host juju-7f2275-prod-proposed-migration-environment-3; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.o44uk0p8/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --setup-commands /home/ubuntu/autopkgtest/setup-commands/setup-testbed --apt-pocket=proposed=src:cmake,src:curl,src:glib2.0,src:libarchive,src:libpsl,src:libuv1,src:nettle,src:openssl,src:orthanc-python,src:qtbase-opensource-src --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=cmake/3.28.3-1build5 curl/8.5.0-2ubuntu7 glib2.0/2.79.3-3ubuntu5 libarchive/3.7.2-1.1ubuntu1 libpsl/0.21.2-1.1 libuv1/1.48.0-1.1 nettle/3.9.1-2.2 openssl/3.0.13-0ubuntu1 orthanc-python/4.1+ds-2build3 qtbase-opensource-src/5.15.12+dfsg-3ubuntu5' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-3@bos02-arm64-10.secgroup --name adt-noble-arm64-chemps2-20240316-110302-juju-7f2275-prod-proposed-migration-environment-3 --image adt/ubuntu-noble-arm64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-3 --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/ 283s autopkgtest [11:07:45]: testbed dpkg architecture: arm64 284s autopkgtest [11:07:46]: testbed apt version: 2.7.12 284s autopkgtest [11:07:46]: @@@@@@@@@@@@@@@@@@@@ test bed setup 286s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 288s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [3648 kB] 290s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [473 kB] 290s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [6540 B] 290s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [51.4 kB] 290s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 Packages [641 kB] 291s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 c-n-f Metadata [3144 B] 291s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted arm64 Packages [33.6 kB] 291s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted arm64 c-n-f Metadata [116 B] 291s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 Packages [3949 kB] 292s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe arm64 c-n-f Metadata [8528 B] 292s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse arm64 Packages [55.0 kB] 292s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse arm64 c-n-f Metadata [116 B] 317s Fetched 8986 kB in 14s (650 kB/s) 320s Reading package lists... 334s Reading package lists... 336s Building dependency tree... 336s Reading state information... 340s Calculating upgrade... 342s The following packages will be REMOVED: 342s libglib2.0-0 libssl3 342s The following NEW packages will be installed: 342s libglib2.0-0t64 libssl3t64 xdg-user-dirs 342s The following packages have been kept back: 342s curl 342s The following packages will be upgraded: 342s gir1.2-glib-2.0 libglib2.0-data openssl 342s 3 upgraded, 3 newly installed, 2 to remove and 1 not upgraded. 342s Need to get 4528 kB of archives. 342s After this operation, 211 kB of additional disk space will be used. 342s Get:1 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 gir1.2-glib-2.0 arm64 2.79.3-3ubuntu5 [182 kB] 343s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 libglib2.0-0t64 arm64 2.79.3-3ubuntu5 [1527 kB] 343s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 openssl arm64 3.0.13-0ubuntu1 [983 kB] 344s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 libssl3t64 arm64 3.0.13-0ubuntu1 [1770 kB] 344s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/main arm64 libglib2.0-data all 2.79.3-3ubuntu5 [46.6 kB] 344s Get:6 http://ftpmaster.internal/ubuntu noble/main arm64 xdg-user-dirs arm64 0.18-1 [18.1 kB] 349s Fetched 4528 kB in 2s (2167 kB/s) 351s (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 ... 75850 files and directories currently installed.) 351s Preparing to unpack .../gir1.2-glib-2.0_2.79.3-3ubuntu5_arm64.deb ... 351s Unpacking gir1.2-glib-2.0:arm64 (2.79.3-3ubuntu5) over (2.79.2-1~ubuntu1) ... 352s dpkg: libglib2.0-0:arm64: dependency problems, but removing anyway as you requested: 352s udisks2 depends on libglib2.0-0 (>= 2.77.0). 352s shared-mime-info depends on libglib2.0-0 (>= 2.75.3). 352s python3-gi depends on libglib2.0-0 (>= 2.77.0). 352s python3-dbus depends on libglib2.0-0 (>= 2.16.0). 352s netplan.io depends on libglib2.0-0 (>= 2.70.0). 352s netplan-generator depends on libglib2.0-0 (>= 2.70.0). 352s libxmlb2:arm64 depends on libglib2.0-0 (>= 2.54.0). 352s libvolume-key1:arm64 depends on libglib2.0-0 (>= 2.18.0). 352s libudisks2-0:arm64 depends on libglib2.0-0 (>= 2.75.3). 352s libqrtr-glib0:arm64 depends on libglib2.0-0 (>= 2.56). 352s libqmi-proxy depends on libglib2.0-0 (>= 2.30.0). 352s libqmi-glib5:arm64 depends on libglib2.0-0 (>= 2.54.0). 352s libpolkit-gobject-1-0:arm64 depends on libglib2.0-0 (>= 2.38.0). 352s libpolkit-agent-1-0:arm64 depends on libglib2.0-0 (>= 2.38.0). 352s libnetplan0:arm64 depends on libglib2.0-0 (>= 2.75.3). 352s libmm-glib0:arm64 depends on libglib2.0-0 (>= 2.62.0). 352s libmbim-proxy depends on libglib2.0-0 (>= 2.56). 352s libmbim-glib4:arm64 depends on libglib2.0-0 (>= 2.56). 352s libjson-glib-1.0-0:arm64 depends on libglib2.0-0 (>= 2.75.3). 352s libjcat1:arm64 depends on libglib2.0-0 (>= 2.75.3). 352s libgusb2:arm64 depends on libglib2.0-0 (>= 2.75.3). 352s libgudev-1.0-0:arm64 depends on libglib2.0-0 (>= 2.38.0). 352s libgirepository-1.0-1:arm64 depends on libglib2.0-0 (>= 2.79.0). 352s libfwupd2:arm64 depends on libglib2.0-0 (>= 2.79.0). 352s libblockdev3:arm64 depends on libglib2.0-0 (>= 2.42.2). 352s libblockdev-utils3:arm64 depends on libglib2.0-0 (>= 2.75.3). 352s libblockdev-swap3:arm64 depends on libglib2.0-0 (>= 2.42.2). 352s libblockdev-part3:arm64 depends on libglib2.0-0 (>= 2.42.2). 352s libblockdev-nvme3:arm64 depends on libglib2.0-0 (>= 2.42.2). 352s libblockdev-mdraid3:arm64 depends on libglib2.0-0 (>= 2.42.2). 352s libblockdev-loop3:arm64 depends on libglib2.0-0 (>= 2.42.2). 352s libblockdev-fs3:arm64 depends on libglib2.0-0 (>= 2.42.2). 352s libblockdev-crypto3:arm64 depends on libglib2.0-0 (>= 2.42.2). 352s fwupd depends on libglib2.0-0 (>= 2.79.0). 352s bolt depends on libglib2.0-0 (>= 2.56.0). 352s 353s (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 ... 75850 files and directories currently installed.) 353s Removing libglib2.0-0:arm64 (2.79.2-1~ubuntu1) ... 355s Selecting previously unselected package libglib2.0-0t64:arm64. 355s (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 ... 75825 files and directories currently installed.) 355s Preparing to unpack .../libglib2.0-0t64_2.79.3-3ubuntu5_arm64.deb ... 355s libglib2.0-0t64.preinst: Removing /var/lib/dpkg/info/libglib2.0-0:arm64.postrm to avoid loss of /usr/share/glib-2.0/schemas/gschemas.compiled... 355s removed '/var/lib/dpkg/info/libglib2.0-0:arm64.postrm' 355s Unpacking libglib2.0-0t64:arm64 (2.79.3-3ubuntu5) ... 355s Preparing to unpack .../openssl_3.0.13-0ubuntu1_arm64.deb ... 355s Unpacking openssl (3.0.13-0ubuntu1) over (3.0.10-1ubuntu4) ... 357s dpkg: libssl3:arm64: dependency problems, but removing anyway as you requested: 357s wget depends on libssl3 (>= 3.0.0). 357s u-boot-tools depends on libssl3 (>= 3.0.0). 357s tnftp depends on libssl3 (>= 3.0.0). 357s tcpdump depends on libssl3 (>= 3.0.0). 357s systemd-resolved depends on libssl3 (>= 3.0.0). 357s systemd depends on libssl3 (>= 3.0.0). 357s sudo depends on libssl3 (>= 3.0.0). 357s sbsigntool depends on libssl3 (>= 3.0.0). 357s rsync depends on libssl3 (>= 3.0.0). 357s python3-cryptography depends on libssl3 (>= 3.0.0). 357s openssh-server depends on libssl3 (>= 3.0.10). 357s openssh-client depends on libssl3 (>= 3.0.10). 357s mtd-utils depends on libssl3 (>= 3.0.0). 357s mokutil depends on libssl3 (>= 3.0.0). 357s linux-headers-6.8.0-11-generic depends on libssl3 (>= 3.0.0). 357s libsystemd-shared:arm64 depends on libssl3 (>= 3.0.0). 357s libssh-4:arm64 depends on libssl3 (>= 3.0.0). 357s libsasl2-modules:arm64 depends on libssl3 (>= 3.0.0). 357s libsasl2-2:arm64 depends on libssl3 (>= 3.0.0). 357s libpython3.12-minimal:arm64 depends on libssl3 (>= 3.0.0). 357s libpython3.11-minimal:arm64 depends on libssl3 (>= 3.0.0). 357s libnvme1 depends on libssl3 (>= 3.0.0). 357s libkrb5-3:arm64 depends on libssl3 (>= 3.0.0). 357s libkmod2:arm64 depends on libssl3 (>= 3.0.0). 357s libfido2-1:arm64 depends on libssl3 (>= 3.0.0). 357s libcurl4:arm64 depends on libssl3 (>= 3.0.0). 357s libcryptsetup12:arm64 depends on libssl3 (>= 3.0.0). 357s kmod depends on libssl3 (>= 3.0.0). 357s dhcpcd-base depends on libssl3 (>= 3.0.0). 357s bind9-libs:arm64 depends on libssl3 (>= 3.0.0). 357s 358s (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 ... 75850 files and directories currently installed.) 358s Removing libssl3:arm64 (3.0.10-1ubuntu4) ... 358s Selecting previously unselected package libssl3t64:arm64. 358s (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 ... 75839 files and directories currently installed.) 358s Preparing to unpack .../libssl3t64_3.0.13-0ubuntu1_arm64.deb ... 358s Unpacking libssl3t64:arm64 (3.0.13-0ubuntu1) ... 359s Preparing to unpack .../libglib2.0-data_2.79.3-3ubuntu5_all.deb ... 359s Unpacking libglib2.0-data (2.79.3-3ubuntu5) over (2.79.2-1~ubuntu1) ... 359s Selecting previously unselected package xdg-user-dirs. 359s Preparing to unpack .../xdg-user-dirs_0.18-1_arm64.deb ... 359s Unpacking xdg-user-dirs (0.18-1) ... 360s Setting up xdg-user-dirs (0.18-1) ... 360s Setting up libssl3t64:arm64 (3.0.13-0ubuntu1) ... 360s Setting up libglib2.0-0t64:arm64 (2.79.3-3ubuntu5) ... 360s No schema files found: doing nothing. 360s Setting up libglib2.0-data (2.79.3-3ubuntu5) ... 360s Setting up gir1.2-glib-2.0:arm64 (2.79.3-3ubuntu5) ... 360s Setting up openssl (3.0.13-0ubuntu1) ... 360s Processing triggers for man-db (2.12.0-3) ... 365s Processing triggers for libc-bin (2.39-0ubuntu2) ... 367s Reading package lists... 368s Building dependency tree... 368s Reading state information... 373s 0 upgraded, 0 newly installed, 0 to remove and 1 not upgraded. 378s sh: Attempting to set up Debian/Ubuntu apt sources automatically 378s sh: Distribution appears to be Ubuntu 386s Reading package lists... 388s Building dependency tree... 388s Reading state information... 393s eatmydata is already the newest version (131-1). 393s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 393s Reading package lists... 394s Building dependency tree... 394s Reading state information... 400s dbus is already the newest version (1.14.10-4ubuntu1). 400s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 401s Reading package lists... 402s Building dependency tree... 402s Reading state information... 408s rng-tools-debian is already the newest version (2.4). 408s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 408s Reading package lists... 409s Building dependency tree... 409s Reading state information... 414s The following packages will be REMOVED: 414s cloud-init* python3-configobj* python3-debconf* 416s 0 upgraded, 0 newly installed, 3 to remove and 0 not upgraded. 416s After this operation, 3252 kB disk space will be freed. 417s (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 ... 75866 files and directories currently installed.) 417s Removing cloud-init (24.1.1-0ubuntu1) ... 425s Removing python3-configobj (5.0.8-3) ... 426s Removing python3-debconf (1.5.86) ... 427s Processing triggers for man-db (2.12.0-3) ... 429s (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 ... 75477 files and directories currently installed.) 429s Purging configuration files for cloud-init (24.1.1-0ubuntu1) ... 439s dpkg: warning: while removing cloud-init, directory '/etc/cloud/cloud.cfg.d' not empty so not removed 440s Processing triggers for rsyslog (8.2312.0-3ubuntu3) ... 440s invoke-rc.d: policy-rc.d denied execution of try-restart. 442s Reading package lists... 444s Building dependency tree... 444s Reading state information... 450s linux-generic is already the newest version (6.8.0-11.11+1). 450s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 452s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 452s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 452s Hit:3 http://ftpmaster.internal/ubuntu noble-security InRelease 487s Reading package lists... 487s Reading package lists... 489s Building dependency tree... 489s Reading state information... 493s Calculating upgrade... 496s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 497s Reading package lists... 499s Building dependency tree... 499s Reading state information... 505s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 506s autopkgtest [11:11:28]: rebooting testbed after setup commands that affected boot 677s autopkgtest-virt-ssh: WARNING: ssh connection failed. Retrying in 3 seconds... 710s autopkgtest-virt-ssh: WARNING: ssh connection failed. Retrying in 3 seconds... 731s autopkgtest [11:15:13]: testbed running kernel: Linux 6.8.0-11-generic #11-Ubuntu SMP PREEMPT_DYNAMIC Wed Feb 14 02:53:31 UTC 2024 739s autopkgtest [11:15:21]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 757s Get:1 http://ftpmaster.internal/ubuntu noble/universe chemps2 1.8.12-3.1 (dsc) [2610 B] 757s Get:2 http://ftpmaster.internal/ubuntu noble/universe chemps2 1.8.12-3.1 (tar) [1250 kB] 757s Get:3 http://ftpmaster.internal/ubuntu noble/universe chemps2 1.8.12-3.1 (diff) [15.4 kB] 759s gpgv: Signature made Wed Feb 28 15:32:53 2024 UTC 759s gpgv: using RSA key AC483F68DE728F43F2202FCA568D30F321B2133D 759s gpgv: issuer "vorlon@debian.org" 759s gpgv: Can't check signature: No public key 759s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-3.1.dsc: no acceptable signature found 761s autopkgtest [11:15:43]: testing package chemps2 version 1.8.12-3.1 762s autopkgtest [11:15:44]: build not needed 765s autopkgtest [11:15:47]: test libtest: preparing testbed 769s Reading package lists... 770s Building dependency tree... 771s Reading state information... 773s Starting pkgProblemResolver with broken count: 1 774s Starting 2 pkgProblemResolver with broken count: 1 774s Investigating (0) libssl3t64:arm64 < 3.0.13-0ubuntu1 @ii mK Ib > 774s Broken libssl3t64:arm64 Breaks on libssl3:arm64 < none -> 3.0.10-1ubuntu4 @un pumN > (< 3.0.13-0ubuntu1) 774s Considering libssl3:arm64 162 as a solution to libssl3t64:arm64 158 774s Removing libssl3t64:arm64 rather than change libssl3:arm64 774s Investigating (0) openssl:arm64 < 3.0.13-0ubuntu1 @ii mK Ib > 774s Broken openssl:arm64 Depends on libssl3t64:arm64 < 3.0.13-0ubuntu1 @ii mR > (>= 3.0.9) 774s Considering libssl3t64:arm64 158 as a solution to openssl:arm64 13 774s Removing openssl:arm64 rather than change libssl3t64:arm64 774s Investigating (1) ca-certificates:arm64 < 20240203 @ii mK Ib > 774s Broken ca-certificates:arm64 Depends on openssl:arm64 < 3.0.13-0ubuntu1 @ii mR > (>= 1.1.1) 774s Considering openssl:arm64 13 as a solution to ca-certificates:arm64 145 774s Added openssl:arm64 to the remove list 774s Fixing ca-certificates:arm64 via keep of openssl:arm64 774s Investigating (1) openssl:arm64 < 3.0.13-0ubuntu1 @ii mK Ib > 774s Broken openssl:arm64 Depends on libssl3t64:arm64 < 3.0.13-0ubuntu1 @ii mR > (>= 3.0.9) 774s Considering libssl3t64:arm64 158 as a solution to openssl:arm64 13 774s Removing openssl:arm64 rather than change libssl3t64:arm64 774s Investigating (2) ca-certificates:arm64 < 20240203 @ii mK Ib > 774s Broken ca-certificates:arm64 Depends on openssl:arm64 < 3.0.13-0ubuntu1 @ii mR > (>= 1.1.1) 774s Considering openssl:arm64 13 as a solution to ca-certificates:arm64 145 774s Added openssl:arm64 to the remove list 774s Fixing ca-certificates:arm64 via keep of openssl:arm64 774s Investigating (2) openssl:arm64 < 3.0.13-0ubuntu1 @ii mK Ib > 774s Broken openssl:arm64 Depends on libssl3t64:arm64 < 3.0.13-0ubuntu1 @ii mR > (>= 3.0.9) 774s Considering libssl3t64:arm64 158 as a solution to openssl:arm64 145 774s Removing openssl:arm64 rather than change libssl3t64:arm64 774s Investigating (3) ca-certificates:arm64 < 20240203 @ii mK Ib > 774s Broken ca-certificates:arm64 Depends on openssl:arm64 < 3.0.13-0ubuntu1 @ii mR > (>= 1.1.1) 774s Considering openssl:arm64 158 as a solution to ca-certificates:arm64 145 774s Removing ca-certificates:arm64 rather than change openssl:arm64 774s Investigating (3) python3-httplib2:arm64 < 0.20.4-3 @ii mK Ib > 774s Broken python3-httplib2:arm64 Depends on ca-certificates:arm64 < 20240203 @ii mR > 774s Considering ca-certificates:arm64 158 as a solution to python3-httplib2:arm64 6 774s Removing python3-httplib2:arm64 rather than change ca-certificates:arm64 774s Investigating (3) python3-apport:arm64 < 2.28.0-0ubuntu1 @ii mK Ib > 774s Broken python3-apport:arm64 Depends on python3-httplib2:arm64 < 0.20.4-3 @ii mR > 774s Considering python3-httplib2:arm64 158 as a solution to python3-apport:arm64 4 774s Removing python3-apport:arm64 rather than change python3-httplib2:arm64 774s Investigating (3) ssh-import-id:arm64 < 5.11-0ubuntu2 @ii mK Ib > 774s Broken ssh-import-id:arm64 Depends on ca-certificates:arm64 < 20240203 @ii mR > 774s Considering ca-certificates:arm64 158 as a solution to ssh-import-id:arm64 3 774s Removing ssh-import-id:arm64 rather than change ca-certificates:arm64 774s Investigating (3) python3-certifi:arm64 < 2023.11.17-1 @ii mK Ib > 774s Broken python3-certifi:arm64 Depends on ca-certificates:arm64 < 20240203 @ii mR > 774s Considering ca-certificates:arm64 158 as a solution to python3-certifi:arm64 2 774s Removing python3-certifi:arm64 rather than change ca-certificates:arm64 774s Investigating (3) python3-requests:arm64 < 2.31.0+dfsg-1ubuntu1 @ii mK Ib > 774s Broken python3-requests:arm64 Depends on python3-certifi:arm64 < 2023.11.17-1 @ii mR > 774s Considering python3-certifi:arm64 158 as a solution to python3-requests:arm64 2 774s Removing python3-requests:arm64 rather than change python3-certifi:arm64 774s Investigating (3) python3-lazr.restfulclient:arm64 < 0.14.6-1 @ii mK Ib > 774s Broken python3-lazr.restfulclient:arm64 Depends on python3-httplib2:arm64 < 0.20.4-3 @ii mR > (>= 0.7.7) 774s Considering python3-httplib2:arm64 158 as a solution to python3-lazr.restfulclient:arm64 2 774s Removing python3-lazr.restfulclient:arm64 rather than change python3-httplib2:arm64 774s Investigating (3) python3-launchpadlib:arm64 < 1.11.0-6 @ii mK Ib > 774s Broken python3-launchpadlib:arm64 Depends on python3-httplib2:arm64 < 0.20.4-3 @ii mR > 774s Considering python3-httplib2:arm64 158 as a solution to python3-launchpadlib:arm64 2 774s Removing python3-launchpadlib:arm64 rather than change python3-httplib2:arm64 774s Investigating (4) apport:arm64 < 2.28.0-0ubuntu1 @ii mK Ib > 774s Broken apport:arm64 Depends on python3-apport:arm64 < 2.28.0-0ubuntu1 @ii mR > (>= 2.28.0-0ubuntu1) 774s Considering python3-apport:arm64 158 as a solution to apport:arm64 6 774s Removing apport:arm64 rather than change python3-apport:arm64 774s Investigating (4) apport-core-dump-handler:arm64 < 2.28.0-0ubuntu1 @ii mK Ib > 774s Broken apport-core-dump-handler:arm64 Depends on apport:arm64 < 2.28.0-0ubuntu1 @ii mR > (>= 2.27.0-0ubuntu7~) 774s Considering apport:arm64 158 as a solution to apport-core-dump-handler:arm64 4 774s Removing apport-core-dump-handler:arm64 rather than change apport:arm64 774s Done 779s The following packages were automatically installed and are no longer required: 779s apport-symptoms python3-blinker python3-chardet python3-cryptography 779s python3-jwt python3-lazr.uri python3-oauthlib python3-openssl 779s python3-problem-report python3-pyparsing python3-six python3-systemd 779s python3-urllib3 python3-wadllib 779s Use 'sudo apt autoremove' to remove them. 779s The following additional packages will be installed: 779s chemps2 cmake cmake-data cpp cpp-13 cpp-13-aarch64-linux-gnu 779s cpp-aarch64-linux-gnu g++ g++-13 g++-13-aarch64-linux-gnu 779s g++-aarch64-linux-gnu gcc gcc-13 gcc-13-aarch64-linux-gnu 779s gcc-aarch64-linux-gnu hdf5-helpers libaec-dev libaec0 libasan8 libatomic1 779s libblas3 libc-dev-bin libc6-dev libcc1-0 libchemps2-3t64 libchemps2-dev 779s libcrypt-dev libcurl4-openssl-dev libgcc-13-dev libgfortran5 libgomp1 779s libhdf5-103-1 libhdf5-cpp-103-1 libhdf5-dev libhdf5-fortran-102 779s libhdf5-hl-100 libhdf5-hl-cpp-100 libhdf5-hl-fortran-100 libhwasan0 libisl23 779s libitm1 libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev 779s libjsoncpp25 liblapack3 liblsan0 libmpc3 libnsl-dev librhash0 libssl-dev 779s libssl3 libstdc++-13-dev libsz2 libtirpc-dev libtsan2 libubsan1 779s linux-libc-dev python3-all python3-chemps2 python3-numpy rpcsvc-proto 779s zlib1g-dev 779s Suggested packages: 779s chemps2-doc cmake-doc cmake-format elpa-cmake-mode ninja-build cpp-doc 779s gcc-13-locales cpp-13-doc gcc-13-doc gcc-multilib manpages-dev autoconf 779s automake libtool flex bison gdb gcc-doc gdb-aarch64-linux-gnu glibc-doc 779s libcurl4-doc libidn-dev libkrb5-dev libldap2-dev librtmp-dev libssh2-1-dev 779s pkg-config libhdf5-doc libssl-doc libstdc++-13-doc gfortran python3-dev 779s python3-pytest 779s Recommended packages: 779s manpages manpages-dev libc-devtools 779s The following packages will be REMOVED: 779s apport apport-core-dump-handler ca-certificates libssl3t64 openssl 779s python3-apport python3-certifi python3-httplib2 python3-launchpadlib 779s python3-lazr.restfulclient python3-requests ssh-import-id 779s The following NEW packages will be installed: 779s autopkgtest-satdep chemps2 cmake cmake-data cpp cpp-13 779s cpp-13-aarch64-linux-gnu cpp-aarch64-linux-gnu g++ g++-13 779s g++-13-aarch64-linux-gnu g++-aarch64-linux-gnu gcc gcc-13 779s gcc-13-aarch64-linux-gnu gcc-aarch64-linux-gnu hdf5-helpers libaec-dev 779s libaec0 libasan8 libatomic1 libblas3 libc-dev-bin libc6-dev libcc1-0 779s libchemps2-3t64 libchemps2-dev libcrypt-dev libcurl4-openssl-dev 779s libgcc-13-dev libgfortran5 libgomp1 libhdf5-103-1 libhdf5-cpp-103-1 779s libhdf5-dev libhdf5-fortran-102 libhdf5-hl-100 libhdf5-hl-cpp-100 779s libhdf5-hl-fortran-100 libhwasan0 libisl23 libitm1 libjpeg-dev 779s libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev libjsoncpp25 779s liblapack3 liblsan0 libmpc3 libnsl-dev librhash0 libssl-dev libssl3 779s libstdc++-13-dev libsz2 libtirpc-dev libtsan2 libubsan1 linux-libc-dev 779s python3-all python3-chemps2 python3-numpy rpcsvc-proto zlib1g-dev 780s 0 upgraded, 66 newly installed, 12 to remove and 0 not upgraded. 780s Need to get 93.4 MB/93.4 MB of archives. 780s After this operation, 340 MB of additional disk space will be used. 780s Get:1 /tmp/autopkgtest.BsN8vy/1-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [764 B] 780s Get:2 http://ftpmaster.internal/ubuntu noble/main arm64 libssl3 arm64 3.0.10-1ubuntu4 [1764 kB] 781s Get:3 http://ftpmaster.internal/ubuntu noble/main arm64 libblas3 arm64 3.12.0-3 [143 kB] 781s Get:4 http://ftpmaster.internal/ubuntu noble/main arm64 libgomp1 arm64 14-20240303-1ubuntu1 [144 kB] 781s Get:5 http://ftpmaster.internal/ubuntu noble/universe arm64 libaec0 arm64 1.1.2-1 [21.7 kB] 781s Get:6 http://ftpmaster.internal/ubuntu noble/universe arm64 libsz2 arm64 1.1.2-1 [5168 B] 781s Get:7 http://ftpmaster.internal/ubuntu noble/universe arm64 libhdf5-103-1 arm64 1.10.10+repack-3ubuntu1 [1189 kB] 782s Get:8 http://ftpmaster.internal/ubuntu noble/main arm64 libgfortran5 arm64 14-20240303-1ubuntu1 [444 kB] 782s Get:9 http://ftpmaster.internal/ubuntu noble/main arm64 liblapack3 arm64 3.12.0-3 [2241 kB] 782s Get:10 http://ftpmaster.internal/ubuntu noble/universe arm64 libchemps2-3t64 arm64 1.8.12-3.1 [518 kB] 782s Get:11 http://ftpmaster.internal/ubuntu noble/universe arm64 chemps2 arm64 1.8.12-3.1 [26.1 kB] 782s Get:12 http://ftpmaster.internal/ubuntu noble/main arm64 libjsoncpp25 arm64 1.9.5-6 [76.0 kB] 782s Get:13 http://ftpmaster.internal/ubuntu noble/main arm64 librhash0 arm64 1.4.3-3 [125 kB] 783s Get:14 http://ftpmaster.internal/ubuntu noble/main arm64 cmake-data all 3.28.3-1 [2155 kB] 783s Get:15 http://ftpmaster.internal/ubuntu noble/main arm64 cmake arm64 3.28.3-1 [10.3 MB] 786s Get:16 http://ftpmaster.internal/ubuntu noble/main arm64 libisl23 arm64 0.26-3 [713 kB] 786s Get:17 http://ftpmaster.internal/ubuntu noble/main arm64 libmpc3 arm64 1.3.1-1 [55.3 kB] 786s Get:18 http://ftpmaster.internal/ubuntu noble/main arm64 cpp-13-aarch64-linux-gnu arm64 13.2.0-17ubuntu2 [10.3 MB] 789s Get:19 http://ftpmaster.internal/ubuntu noble/main arm64 cpp-13 arm64 13.2.0-17ubuntu2 [1028 B] 789s Get:20 http://ftpmaster.internal/ubuntu noble/main arm64 cpp-aarch64-linux-gnu arm64 4:13.2.0-7ubuntu1 [5316 B] 789s Get:21 http://ftpmaster.internal/ubuntu noble/main arm64 cpp arm64 4:13.2.0-7ubuntu1 [22.4 kB] 789s Get:22 http://ftpmaster.internal/ubuntu noble/main arm64 libcc1-0 arm64 14-20240303-1ubuntu1 [44.7 kB] 789s Get:23 http://ftpmaster.internal/ubuntu noble/main arm64 libitm1 arm64 14-20240303-1ubuntu1 [27.7 kB] 789s Get:24 http://ftpmaster.internal/ubuntu noble/main arm64 libatomic1 arm64 14-20240303-1ubuntu1 [11.4 kB] 789s Get:25 http://ftpmaster.internal/ubuntu noble/main arm64 libasan8 arm64 14-20240303-1ubuntu1 [2919 kB] 789s Get:26 http://ftpmaster.internal/ubuntu noble/main arm64 liblsan0 arm64 14-20240303-1ubuntu1 [1282 kB] 790s Get:27 http://ftpmaster.internal/ubuntu noble/main arm64 libtsan2 arm64 14-20240303-1ubuntu1 [2687 kB] 790s Get:28 http://ftpmaster.internal/ubuntu noble/main arm64 libubsan1 arm64 14-20240303-1ubuntu1 [1151 kB] 791s Get:29 http://ftpmaster.internal/ubuntu noble/main arm64 libhwasan0 arm64 14-20240303-1ubuntu1 [1597 kB] 791s Get:30 http://ftpmaster.internal/ubuntu noble/main arm64 libgcc-13-dev arm64 13.2.0-17ubuntu2 [2464 kB] 792s Get:31 http://ftpmaster.internal/ubuntu noble/main arm64 gcc-13-aarch64-linux-gnu arm64 13.2.0-17ubuntu2 [20.1 MB] 795s Get:32 http://ftpmaster.internal/ubuntu noble/main arm64 gcc-13 arm64 13.2.0-17ubuntu2 [467 kB] 795s Get:33 http://ftpmaster.internal/ubuntu noble/main arm64 gcc-aarch64-linux-gnu arm64 4:13.2.0-7ubuntu1 [1198 B] 795s Get:34 http://ftpmaster.internal/ubuntu noble/main arm64 gcc arm64 4:13.2.0-7ubuntu1 [5018 B] 795s Get:35 http://ftpmaster.internal/ubuntu noble/main arm64 libc-dev-bin arm64 2.39-0ubuntu2 [19.7 kB] 795s Get:36 http://ftpmaster.internal/ubuntu noble/main arm64 linux-libc-dev arm64 6.8.0-11.11 [1569 kB] 796s Get:37 http://ftpmaster.internal/ubuntu noble/main arm64 libcrypt-dev arm64 1:4.4.36-4 [136 kB] 796s Get:38 http://ftpmaster.internal/ubuntu noble/main arm64 libtirpc-dev arm64 1.3.4+ds-1build1 [232 kB] 796s Get:39 http://ftpmaster.internal/ubuntu noble/main arm64 libnsl-dev arm64 1.3.0-3 [71.9 kB] 796s Get:40 http://ftpmaster.internal/ubuntu noble/main arm64 rpcsvc-proto arm64 1.4.2-0ubuntu6 [65.4 kB] 796s Get:41 http://ftpmaster.internal/ubuntu noble/main arm64 libc6-dev arm64 2.39-0ubuntu2 [1596 kB] 796s Get:42 http://ftpmaster.internal/ubuntu noble/main arm64 libstdc++-13-dev arm64 13.2.0-17ubuntu2 [2322 kB] 796s Get:43 http://ftpmaster.internal/ubuntu noble/main arm64 g++-13-aarch64-linux-gnu arm64 13.2.0-17ubuntu2 [11.7 MB] 798s Get:44 http://ftpmaster.internal/ubuntu noble/main arm64 g++-13 arm64 13.2.0-17ubuntu2 [14.4 kB] 798s Get:45 http://ftpmaster.internal/ubuntu noble/main arm64 g++-aarch64-linux-gnu arm64 4:13.2.0-7ubuntu1 [962 B] 798s Get:46 http://ftpmaster.internal/ubuntu noble/main arm64 g++ arm64 4:13.2.0-7ubuntu1 [1082 B] 798s Get:47 http://ftpmaster.internal/ubuntu noble/universe arm64 hdf5-helpers arm64 1.10.10+repack-3ubuntu1 [15.5 kB] 798s Get:48 http://ftpmaster.internal/ubuntu noble/universe arm64 libchemps2-dev arm64 1.8.12-3.1 [594 kB] 798s Get:49 http://ftpmaster.internal/ubuntu noble/main arm64 libcurl4-openssl-dev arm64 8.5.0-2ubuntu2 [454 kB] 798s Get:50 http://ftpmaster.internal/ubuntu noble/universe arm64 libhdf5-cpp-103-1 arm64 1.10.10+repack-3ubuntu1 [120 kB] 798s Get:51 http://ftpmaster.internal/ubuntu noble/universe arm64 libhdf5-fortran-102 arm64 1.10.10+repack-3ubuntu1 [86.3 kB] 798s Get:52 http://ftpmaster.internal/ubuntu noble/universe arm64 libhdf5-hl-100 arm64 1.10.10+repack-3ubuntu1 [55.5 kB] 798s Get:53 http://ftpmaster.internal/ubuntu noble/universe arm64 libhdf5-hl-fortran-100 arm64 1.10.10+repack-3ubuntu1 [30.7 kB] 798s Get:54 http://ftpmaster.internal/ubuntu noble/universe arm64 libhdf5-hl-cpp-100 arm64 1.10.10+repack-3ubuntu1 [10.7 kB] 798s Get:55 http://ftpmaster.internal/ubuntu noble/main arm64 zlib1g-dev arm64 1:1.3.dfsg-3ubuntu1 [895 kB] 798s Get:56 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg-turbo8 arm64 2.1.5-2ubuntu1 [160 kB] 798s Get:57 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg-turbo8-dev arm64 2.1.5-2ubuntu1 [304 kB] 798s Get:58 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg8 arm64 8c-2ubuntu11 [2148 B] 798s Get:59 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg8-dev arm64 8c-2ubuntu11 [1484 B] 798s Get:60 http://ftpmaster.internal/ubuntu noble/main arm64 libjpeg-dev arm64 8c-2ubuntu11 [1482 B] 798s Get:61 http://ftpmaster.internal/ubuntu noble/universe arm64 libaec-dev arm64 1.1.2-1 [18.8 kB] 798s Get:62 http://ftpmaster.internal/ubuntu noble/main arm64 libssl-dev arm64 3.0.10-1ubuntu4 [2330 kB] 799s Get:63 http://ftpmaster.internal/ubuntu noble/universe arm64 libhdf5-dev arm64 1.10.10+repack-3ubuntu1 [3036 kB] 799s Get:64 http://ftpmaster.internal/ubuntu noble/main arm64 python3-all arm64 3.12.1-0ubuntu2 [906 B] 799s Get:65 http://ftpmaster.internal/ubuntu noble/main arm64 python3-numpy arm64 1:1.24.2-2 [4525 kB] 799s Get:66 http://ftpmaster.internal/ubuntu noble/universe arm64 python3-chemps2 arm64 1.8.12-3.1 [78.5 kB] 803s Fetched 93.4 MB in 20s (4697 kB/s) 804s (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 ... 75422 files and directories currently installed.) 804s Removing ssh-import-id (5.11-0ubuntu2) ... 806s Removing apport-core-dump-handler (2.28.0-0ubuntu1) ... 810s Removing apport (2.28.0-0ubuntu1) ... 815s Removing python3-apport (2.28.0-0ubuntu1) ... 815s Removing python3-requests (2.31.0+dfsg-1ubuntu1) ... 817s dpkg: ca-certificates: dependency problems, but removing anyway as you requested: 817s python3-httplib2 depends on ca-certificates. 817s python3-certifi depends on ca-certificates. 817s 817s Removing ca-certificates (20240203) ... 821s Removing dangling symlinks from /etc/ssl/certs... done. 821s Removing openssl (3.0.13-0ubuntu1) ... 821s dpkg: libssl3t64:arm64: dependency problems, but removing anyway as you requested: 821s wget depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s u-boot-tools depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s tnftp depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s tcpdump depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s systemd-resolved depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s systemd depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s sudo depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s sbsigntool depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s rsync depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s python3-cryptography depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s openssh-server depends on libssl3 (>= 3.0.10); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s openssh-client depends on libssl3 (>= 3.0.10); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s mtd-utils depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s mokutil depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s linux-headers-6.8.0-11-generic depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libsystemd-shared:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libssh-4:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libsasl2-modules:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libsasl2-2:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libpython3.12-minimal:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libpython3.11-minimal:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libnvme1 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libkrb5-3:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libkmod2:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libfido2-1:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libcurl4:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s libcryptsetup12:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s kmod depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s dhcpcd-base depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s bind9-libs:arm64 depends on libssl3 (>= 3.0.0); however: 821s Package libssl3 is not installed. 821s Package libssl3t64:arm64 which provides libssl3 is to be removed. 821s 821s Removing libssl3t64:arm64 (3.0.13-0ubuntu1) ... 822s Selecting previously unselected package libssl3:arm64. 822s (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.) 822s Preparing to unpack .../libssl3_3.0.10-1ubuntu4_arm64.deb ... 822s Unpacking libssl3:arm64 (3.0.10-1ubuntu4) ... 823s (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 ... 74772 files and directories currently installed.) 823s Removing python3-certifi (2023.11.17-1) ... 824s Removing python3-launchpadlib (1.11.0-6) ... 825s Removing python3-lazr.restfulclient (0.14.6-1) ... 825s Removing python3-httplib2 (0.20.4-3) ... 826s Selecting previously unselected package libblas3:arm64. 827s (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 ... 74658 files and directories currently installed.) 827s Preparing to unpack .../00-libblas3_3.12.0-3_arm64.deb ... 827s Unpacking libblas3:arm64 (3.12.0-3) ... 827s Selecting previously unselected package libgomp1:arm64. 827s Preparing to unpack .../01-libgomp1_14-20240303-1ubuntu1_arm64.deb ... 827s Unpacking libgomp1:arm64 (14-20240303-1ubuntu1) ... 828s Selecting previously unselected package libaec0:arm64. 828s Preparing to unpack .../02-libaec0_1.1.2-1_arm64.deb ... 828s Unpacking libaec0:arm64 (1.1.2-1) ... 828s Selecting previously unselected package libsz2:arm64. 828s Preparing to unpack .../03-libsz2_1.1.2-1_arm64.deb ... 828s Unpacking libsz2:arm64 (1.1.2-1) ... 829s Selecting previously unselected package libhdf5-103-1:arm64. 829s Preparing to unpack .../04-libhdf5-103-1_1.10.10+repack-3ubuntu1_arm64.deb ... 829s Unpacking libhdf5-103-1:arm64 (1.10.10+repack-3ubuntu1) ... 829s Selecting previously unselected package libgfortran5:arm64. 829s Preparing to unpack .../05-libgfortran5_14-20240303-1ubuntu1_arm64.deb ... 829s Unpacking libgfortran5:arm64 (14-20240303-1ubuntu1) ... 830s Selecting previously unselected package liblapack3:arm64. 830s Preparing to unpack .../06-liblapack3_3.12.0-3_arm64.deb ... 830s Unpacking liblapack3:arm64 (3.12.0-3) ... 830s Selecting previously unselected package libchemps2-3t64:arm64. 830s Preparing to unpack .../07-libchemps2-3t64_1.8.12-3.1_arm64.deb ... 830s Unpacking libchemps2-3t64:arm64 (1.8.12-3.1) ... 830s Selecting previously unselected package chemps2. 830s Preparing to unpack .../08-chemps2_1.8.12-3.1_arm64.deb ... 830s Unpacking chemps2 (1.8.12-3.1) ... 831s Selecting previously unselected package libjsoncpp25:arm64. 831s Preparing to unpack .../09-libjsoncpp25_1.9.5-6_arm64.deb ... 831s Unpacking libjsoncpp25:arm64 (1.9.5-6) ... 831s Selecting previously unselected package librhash0:arm64. 831s Preparing to unpack .../10-librhash0_1.4.3-3_arm64.deb ... 831s Unpacking librhash0:arm64 (1.4.3-3) ... 831s Selecting previously unselected package cmake-data. 831s Preparing to unpack .../11-cmake-data_3.28.3-1_all.deb ... 832s Unpacking cmake-data (3.28.3-1) ... 837s Selecting previously unselected package cmake. 837s Preparing to unpack .../12-cmake_3.28.3-1_arm64.deb ... 837s Unpacking cmake (3.28.3-1) ... 839s Selecting previously unselected package libisl23:arm64. 839s Preparing to unpack .../13-libisl23_0.26-3_arm64.deb ... 839s Unpacking libisl23:arm64 (0.26-3) ... 840s Selecting previously unselected package libmpc3:arm64. 840s Preparing to unpack .../14-libmpc3_1.3.1-1_arm64.deb ... 840s Unpacking libmpc3:arm64 (1.3.1-1) ... 840s Selecting previously unselected package cpp-13-aarch64-linux-gnu. 840s Preparing to unpack .../15-cpp-13-aarch64-linux-gnu_13.2.0-17ubuntu2_arm64.deb ... 840s Unpacking cpp-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 842s Selecting previously unselected package cpp-13. 842s Preparing to unpack .../16-cpp-13_13.2.0-17ubuntu2_arm64.deb ... 842s Unpacking cpp-13 (13.2.0-17ubuntu2) ... 842s Selecting previously unselected package cpp-aarch64-linux-gnu. 842s Preparing to unpack .../17-cpp-aarch64-linux-gnu_4%3a13.2.0-7ubuntu1_arm64.deb ... 842s Unpacking cpp-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 842s Selecting previously unselected package cpp. 842s Preparing to unpack .../18-cpp_4%3a13.2.0-7ubuntu1_arm64.deb ... 842s Unpacking cpp (4:13.2.0-7ubuntu1) ... 842s Selecting previously unselected package libcc1-0:arm64. 842s Preparing to unpack .../19-libcc1-0_14-20240303-1ubuntu1_arm64.deb ... 842s Unpacking libcc1-0:arm64 (14-20240303-1ubuntu1) ... 842s Selecting previously unselected package libitm1:arm64. 842s Preparing to unpack .../20-libitm1_14-20240303-1ubuntu1_arm64.deb ... 842s Unpacking libitm1:arm64 (14-20240303-1ubuntu1) ... 842s Selecting previously unselected package libatomic1:arm64. 842s Preparing to unpack .../21-libatomic1_14-20240303-1ubuntu1_arm64.deb ... 842s Unpacking libatomic1:arm64 (14-20240303-1ubuntu1) ... 843s Selecting previously unselected package libasan8:arm64. 843s Preparing to unpack .../22-libasan8_14-20240303-1ubuntu1_arm64.deb ... 843s Unpacking libasan8:arm64 (14-20240303-1ubuntu1) ... 843s Selecting previously unselected package liblsan0:arm64. 844s Preparing to unpack .../23-liblsan0_14-20240303-1ubuntu1_arm64.deb ... 844s Unpacking liblsan0:arm64 (14-20240303-1ubuntu1) ... 844s Selecting previously unselected package libtsan2:arm64. 844s Preparing to unpack .../24-libtsan2_14-20240303-1ubuntu1_arm64.deb ... 844s Unpacking libtsan2:arm64 (14-20240303-1ubuntu1) ... 844s Selecting previously unselected package libubsan1:arm64. 844s Preparing to unpack .../25-libubsan1_14-20240303-1ubuntu1_arm64.deb ... 844s Unpacking libubsan1:arm64 (14-20240303-1ubuntu1) ... 845s Selecting previously unselected package libhwasan0:arm64. 845s Preparing to unpack .../26-libhwasan0_14-20240303-1ubuntu1_arm64.deb ... 845s Unpacking libhwasan0:arm64 (14-20240303-1ubuntu1) ... 845s Selecting previously unselected package libgcc-13-dev:arm64. 845s Preparing to unpack .../27-libgcc-13-dev_13.2.0-17ubuntu2_arm64.deb ... 845s Unpacking libgcc-13-dev:arm64 (13.2.0-17ubuntu2) ... 847s Selecting previously unselected package gcc-13-aarch64-linux-gnu. 847s Preparing to unpack .../28-gcc-13-aarch64-linux-gnu_13.2.0-17ubuntu2_arm64.deb ... 847s Unpacking gcc-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 852s Selecting previously unselected package gcc-13. 852s Preparing to unpack .../29-gcc-13_13.2.0-17ubuntu2_arm64.deb ... 852s Unpacking gcc-13 (13.2.0-17ubuntu2) ... 853s Selecting previously unselected package gcc-aarch64-linux-gnu. 853s Preparing to unpack .../30-gcc-aarch64-linux-gnu_4%3a13.2.0-7ubuntu1_arm64.deb ... 853s Unpacking gcc-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 853s Selecting previously unselected package gcc. 853s Preparing to unpack .../31-gcc_4%3a13.2.0-7ubuntu1_arm64.deb ... 853s Unpacking gcc (4:13.2.0-7ubuntu1) ... 853s Selecting previously unselected package libc-dev-bin. 853s Preparing to unpack .../32-libc-dev-bin_2.39-0ubuntu2_arm64.deb ... 853s Unpacking libc-dev-bin (2.39-0ubuntu2) ... 853s Selecting previously unselected package linux-libc-dev:arm64. 854s Preparing to unpack .../33-linux-libc-dev_6.8.0-11.11_arm64.deb ... 854s Unpacking linux-libc-dev:arm64 (6.8.0-11.11) ... 856s Selecting previously unselected package libcrypt-dev:arm64. 856s Preparing to unpack .../34-libcrypt-dev_1%3a4.4.36-4_arm64.deb ... 856s Unpacking libcrypt-dev:arm64 (1:4.4.36-4) ... 856s Selecting previously unselected package libtirpc-dev:arm64. 856s Preparing to unpack .../35-libtirpc-dev_1.3.4+ds-1build1_arm64.deb ... 856s Unpacking libtirpc-dev:arm64 (1.3.4+ds-1build1) ... 857s Selecting previously unselected package libnsl-dev:arm64. 857s Preparing to unpack .../36-libnsl-dev_1.3.0-3_arm64.deb ... 857s Unpacking libnsl-dev:arm64 (1.3.0-3) ... 857s Selecting previously unselected package rpcsvc-proto. 857s Preparing to unpack .../37-rpcsvc-proto_1.4.2-0ubuntu6_arm64.deb ... 857s Unpacking rpcsvc-proto (1.4.2-0ubuntu6) ... 858s Selecting previously unselected package libc6-dev:arm64. 858s Preparing to unpack .../38-libc6-dev_2.39-0ubuntu2_arm64.deb ... 858s Unpacking libc6-dev:arm64 (2.39-0ubuntu2) ... 859s Selecting previously unselected package libstdc++-13-dev:arm64. 859s Preparing to unpack .../39-libstdc++-13-dev_13.2.0-17ubuntu2_arm64.deb ... 859s Unpacking libstdc++-13-dev:arm64 (13.2.0-17ubuntu2) ... 863s Selecting previously unselected package g++-13-aarch64-linux-gnu. 863s Preparing to unpack .../40-g++-13-aarch64-linux-gnu_13.2.0-17ubuntu2_arm64.deb ... 863s Unpacking g++-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 865s Selecting previously unselected package g++-13. 865s Preparing to unpack .../41-g++-13_13.2.0-17ubuntu2_arm64.deb ... 865s Unpacking g++-13 (13.2.0-17ubuntu2) ... 865s Selecting previously unselected package g++-aarch64-linux-gnu. 865s Preparing to unpack .../42-g++-aarch64-linux-gnu_4%3a13.2.0-7ubuntu1_arm64.deb ... 865s Unpacking g++-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 865s Selecting previously unselected package g++. 865s Preparing to unpack .../43-g++_4%3a13.2.0-7ubuntu1_arm64.deb ... 865s Unpacking g++ (4:13.2.0-7ubuntu1) ... 865s Selecting previously unselected package hdf5-helpers. 865s Preparing to unpack .../44-hdf5-helpers_1.10.10+repack-3ubuntu1_arm64.deb ... 865s Unpacking hdf5-helpers (1.10.10+repack-3ubuntu1) ... 865s Selecting previously unselected package libchemps2-dev. 865s Preparing to unpack .../45-libchemps2-dev_1.8.12-3.1_arm64.deb ... 865s Unpacking libchemps2-dev (1.8.12-3.1) ... 866s Selecting previously unselected package libcurl4-openssl-dev:arm64. 866s Preparing to unpack .../46-libcurl4-openssl-dev_8.5.0-2ubuntu2_arm64.deb ... 866s Unpacking libcurl4-openssl-dev:arm64 (8.5.0-2ubuntu2) ... 866s Selecting previously unselected package libhdf5-cpp-103-1:arm64. 866s Preparing to unpack .../47-libhdf5-cpp-103-1_1.10.10+repack-3ubuntu1_arm64.deb ... 866s Unpacking libhdf5-cpp-103-1:arm64 (1.10.10+repack-3ubuntu1) ... 866s Selecting previously unselected package libhdf5-fortran-102:arm64. 866s Preparing to unpack .../48-libhdf5-fortran-102_1.10.10+repack-3ubuntu1_arm64.deb ... 867s Unpacking libhdf5-fortran-102:arm64 (1.10.10+repack-3ubuntu1) ... 867s Selecting previously unselected package libhdf5-hl-100:arm64. 867s Preparing to unpack .../49-libhdf5-hl-100_1.10.10+repack-3ubuntu1_arm64.deb ... 867s Unpacking libhdf5-hl-100:arm64 (1.10.10+repack-3ubuntu1) ... 867s Selecting previously unselected package libhdf5-hl-fortran-100:arm64. 867s Preparing to unpack .../50-libhdf5-hl-fortran-100_1.10.10+repack-3ubuntu1_arm64.deb ... 867s Unpacking libhdf5-hl-fortran-100:arm64 (1.10.10+repack-3ubuntu1) ... 867s Selecting previously unselected package libhdf5-hl-cpp-100:arm64. 867s Preparing to unpack .../51-libhdf5-hl-cpp-100_1.10.10+repack-3ubuntu1_arm64.deb ... 867s Unpacking libhdf5-hl-cpp-100:arm64 (1.10.10+repack-3ubuntu1) ... 867s Selecting previously unselected package zlib1g-dev:arm64. 867s Preparing to unpack .../52-zlib1g-dev_1%3a1.3.dfsg-3ubuntu1_arm64.deb ... 867s Unpacking zlib1g-dev:arm64 (1:1.3.dfsg-3ubuntu1) ... 868s Selecting previously unselected package libjpeg-turbo8:arm64. 868s Preparing to unpack .../53-libjpeg-turbo8_2.1.5-2ubuntu1_arm64.deb ... 868s Unpacking libjpeg-turbo8:arm64 (2.1.5-2ubuntu1) ... 868s Selecting previously unselected package libjpeg-turbo8-dev:arm64. 868s Preparing to unpack .../54-libjpeg-turbo8-dev_2.1.5-2ubuntu1_arm64.deb ... 868s Unpacking libjpeg-turbo8-dev:arm64 (2.1.5-2ubuntu1) ... 869s Selecting previously unselected package libjpeg8:arm64. 869s Preparing to unpack .../55-libjpeg8_8c-2ubuntu11_arm64.deb ... 869s Unpacking libjpeg8:arm64 (8c-2ubuntu11) ... 869s Selecting previously unselected package libjpeg8-dev:arm64. 869s Preparing to unpack .../56-libjpeg8-dev_8c-2ubuntu11_arm64.deb ... 869s Unpacking libjpeg8-dev:arm64 (8c-2ubuntu11) ... 869s Selecting previously unselected package libjpeg-dev:arm64. 869s Preparing to unpack .../57-libjpeg-dev_8c-2ubuntu11_arm64.deb ... 869s Unpacking libjpeg-dev:arm64 (8c-2ubuntu11) ... 869s Selecting previously unselected package libaec-dev:arm64. 869s Preparing to unpack .../58-libaec-dev_1.1.2-1_arm64.deb ... 869s Unpacking libaec-dev:arm64 (1.1.2-1) ... 870s Selecting previously unselected package libssl-dev:arm64. 870s Preparing to unpack .../59-libssl-dev_3.0.10-1ubuntu4_arm64.deb ... 870s Unpacking libssl-dev:arm64 (3.0.10-1ubuntu4) ... 870s Selecting previously unselected package libhdf5-dev. 870s Preparing to unpack .../60-libhdf5-dev_1.10.10+repack-3ubuntu1_arm64.deb ... 870s Unpacking libhdf5-dev (1.10.10+repack-3ubuntu1) ... 871s Selecting previously unselected package python3-all. 871s Preparing to unpack .../61-python3-all_3.12.1-0ubuntu2_arm64.deb ... 871s Unpacking python3-all (3.12.1-0ubuntu2) ... 872s Selecting previously unselected package python3-numpy. 872s Preparing to unpack .../62-python3-numpy_1%3a1.24.2-2_arm64.deb ... 872s Unpacking python3-numpy (1:1.24.2-2) ... 875s Selecting previously unselected package python3-chemps2:arm64. 875s Preparing to unpack .../63-python3-chemps2_1.8.12-3.1_arm64.deb ... 875s Unpacking python3-chemps2:arm64 (1.8.12-3.1) ... 876s Selecting previously unselected package autopkgtest-satdep. 876s Preparing to unpack .../64-1-autopkgtest-satdep.deb ... 876s Unpacking autopkgtest-satdep (0) ... 876s Setting up hdf5-helpers (1.10.10+repack-3ubuntu1) ... 876s Setting up libssl3:arm64 (3.0.10-1ubuntu4) ... 876s Setting up linux-libc-dev:arm64 (6.8.0-11.11) ... 876s Setting up python3-all (3.12.1-0ubuntu2) ... 876s Setting up libgomp1:arm64 (14-20240303-1ubuntu1) ... 876s Setting up libaec0:arm64 (1.1.2-1) ... 876s Setting up libblas3:arm64 (3.12.0-3) ... 877s 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 877s Setting up libtirpc-dev:arm64 (1.3.4+ds-1build1) ... 877s Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... 877s Setting up libcurl4-openssl-dev:arm64 (8.5.0-2ubuntu2) ... 877s Setting up libssl-dev:arm64 (3.0.10-1ubuntu4) ... 877s Setting up libmpc3:arm64 (1.3.1-1) ... 877s Setting up libatomic1:arm64 (14-20240303-1ubuntu1) ... 877s Setting up libjsoncpp25:arm64 (1.9.5-6) ... 877s Setting up libjpeg-turbo8:arm64 (2.1.5-2ubuntu1) ... 877s Setting up libgfortran5:arm64 (14-20240303-1ubuntu1) ... 877s Setting up libubsan1:arm64 (14-20240303-1ubuntu1) ... 877s Setting up libnsl-dev:arm64 (1.3.0-3) ... 877s Setting up libhwasan0:arm64 (14-20240303-1ubuntu1) ... 877s Setting up librhash0:arm64 (1.4.3-3) ... 877s Setting up libcrypt-dev:arm64 (1:4.4.36-4) ... 877s Setting up libasan8:arm64 (14-20240303-1ubuntu1) ... 877s Setting up cmake-data (3.28.3-1) ... 877s Setting up libtsan2:arm64 (14-20240303-1ubuntu1) ... 877s Setting up libisl23:arm64 (0.26-3) ... 877s Setting up libc-dev-bin (2.39-0ubuntu2) ... 877s Setting up libcc1-0:arm64 (14-20240303-1ubuntu1) ... 877s Setting up liblsan0:arm64 (14-20240303-1ubuntu1) ... 877s Setting up libsz2:arm64 (1.1.2-1) ... 877s Setting up libitm1:arm64 (14-20240303-1ubuntu1) ... 877s Setting up libjpeg8:arm64 (8c-2ubuntu11) ... 877s Setting up liblapack3:arm64 (3.12.0-3) ... 877s 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 877s Setting up cpp-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 877s Setting up libaec-dev:arm64 (1.1.2-1) ... 877s Setting up cpp-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 877s Setting up python3-numpy (1:1.24.2-2) ... 900s Setting up libhdf5-103-1:arm64 (1.10.10+repack-3ubuntu1) ... 900s Setting up libgcc-13-dev:arm64 (13.2.0-17ubuntu2) ... 900s Setting up libhdf5-cpp-103-1:arm64 (1.10.10+repack-3ubuntu1) ... 900s Setting up cmake (3.28.3-1) ... 900s Setting up libc6-dev:arm64 (2.39-0ubuntu2) ... 900s Setting up libstdc++-13-dev:arm64 (13.2.0-17ubuntu2) ... 900s Setting up libhdf5-hl-100:arm64 (1.10.10+repack-3ubuntu1) ... 900s Setting up libjpeg-turbo8-dev:arm64 (2.1.5-2ubuntu1) ... 900s Setting up cpp-13 (13.2.0-17ubuntu2) ... 900s Setting up gcc-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 900s Setting up libhdf5-hl-cpp-100:arm64 (1.10.10+repack-3ubuntu1) ... 900s Setting up gcc-13 (13.2.0-17ubuntu2) ... 900s Setting up libhdf5-fortran-102:arm64 (1.10.10+repack-3ubuntu1) ... 900s Setting up libchemps2-3t64:arm64 (1.8.12-3.1) ... 900s Setting up zlib1g-dev:arm64 (1:1.3.dfsg-3ubuntu1) ... 900s Setting up chemps2 (1.8.12-3.1) ... 900s Setting up cpp (4:13.2.0-7ubuntu1) ... 900s Setting up libhdf5-hl-fortran-100:arm64 (1.10.10+repack-3ubuntu1) ... 900s Setting up libjpeg8-dev:arm64 (8c-2ubuntu11) ... 900s Setting up python3-chemps2:arm64 (1.8.12-3.1) ... 900s Setting up g++-13-aarch64-linux-gnu (13.2.0-17ubuntu2) ... 900s Setting up gcc-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 900s Setting up g++-13 (13.2.0-17ubuntu2) ... 900s Setting up libchemps2-dev (1.8.12-3.1) ... 900s Setting up libjpeg-dev:arm64 (8c-2ubuntu11) ... 900s Setting up gcc (4:13.2.0-7ubuntu1) ... 900s Setting up libhdf5-dev (1.10.10+repack-3ubuntu1) ... 900s 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 900s Setting up g++-aarch64-linux-gnu (4:13.2.0-7ubuntu1) ... 900s Setting up g++ (4:13.2.0-7ubuntu1) ... 900s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 900s Setting up autopkgtest-satdep (0) ... 900s Processing triggers for man-db (2.12.0-3) ... 909s Processing triggers for libc-bin (2.39-0ubuntu2) ... 936s (Reading database ... 82464 files and directories currently installed.) 936s Removing autopkgtest-satdep (0) ... 939s autopkgtest [11:18:41]: test libtest: [----------------------- 940s 940s SRCDIR="$(pwd)" 940s cd $AUTOPKGTEST_TMP 940s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 940s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 940s cp $SRCDIR/debian/tests/CMakeLists.txt . 940s 940s cmake . 940s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 940s Compatibility with CMake < 3.5 will be removed from a future version of 940s CMake. 940s 940s Update the VERSION argument value or use a ... suffix to tell 940s CMake that the project does not need compatibility with older versions. 940s 940s 940s -- The C compiler identification is GNU 13.2.0 941s -- The CXX compiler identification is GNU 13.2.0 941s -- Detecting C compiler ABI info 942s -- Detecting C compiler ABI info - done 943s -- Check for working C compiler: /usr/bin/cc - skipped 943s -- Detecting C compile features 943s -- Detecting C compile features - done 943s -- Detecting CXX compiler ABI info 943s -- Detecting CXX compiler ABI info - done 944s -- Check for working CXX compiler: /usr/bin/c++ - skipped 944s -- Detecting CXX compile features 944s -- Detecting CXX compile features - done 944s -- Configuring done (3.8s) 944s -- Generating done (0.0s) 944s -- Build files have been written to: /tmp/autopkgtest.BsN8vy/autopkgtest_tmp 944s make 944s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 951s [100%] Linking CXX executable upstream 953s [100%] Built target upstream 953s make test 953s Running tests... 953s Test project /tmp/autopkgtest.BsN8vy/autopkgtest_tmp 953s Start 1: upstream 1035s 1/1 Test #1: upstream ......................... Passed 82.09 sec 1035s 1035s 100% tests passed, 0 tests failed out of 1 1035s 1035s Total Test time (real) = 82.10 sec 1035s 1035s 1036s autopkgtest [11:20:18]: test libtest: -----------------------] 1037s libtest PASS 1037s autopkgtest [11:20:19]: test libtest: - - - - - - - - - - results - - - - - - - - - - 1038s autopkgtest [11:20:20]: test pytest: preparing testbed 1042s Reading package lists... 1043s Building dependency tree... 1043s Reading state information... 1045s Starting pkgProblemResolver with broken count: 0 1045s Starting 2 pkgProblemResolver with broken count: 0 1045s Done 1049s The following NEW packages will be installed: 1049s autopkgtest-satdep 1049s 0 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 1049s Need to get 0 B/760 B of archives. 1049s After this operation, 0 B of additional disk space will be used. 1049s Get:1 /tmp/autopkgtest.BsN8vy/2-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [760 B] 1051s Selecting previously unselected package autopkgtest-satdep. 1052s (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 ... 82464 files and directories currently installed.) 1052s Preparing to unpack .../2-autopkgtest-satdep.deb ... 1052s Unpacking autopkgtest-satdep (0) ... 1052s Setting up autopkgtest-satdep (0) ... 1064s (Reading database ... 82464 files and directories currently installed.) 1064s Removing autopkgtest-satdep (0) ... 1066s autopkgtest [11:20:48]: test pytest: [----------------------- 1067s 1067s SRCDIR="$(pwd)" 1067s cd $AUTOPKGTEST_TMP 1067s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 1067s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 1067s 1067s python3 pytest.py 1069s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 1069s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 1069s 1069s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1069s Copyright (C) 2013-2021 Sebastian Wouters 1069s 1069s This program is free software; you can redistribute it and/or modify 1069s it under the terms of the GNU General Public License as published by 1069s the Free Software Foundation; either version 2 of the License, or 1069s (at your option) any later version. 1069s 1069s This program is distributed in the hope that it will be useful, 1069s but WITHOUT ANY WARRANTY; without even the implied warranty of 1069s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1069s GNU General Public License for more details. 1069s 1069s You should have received a copy of the GNU General Public License along 1069s with this program; if not, write to the Free Software Foundation, Inc., 1069s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1069s 1069s Stats: nIt(DAVIDSON) = 11 1069s Energy at sites (7, 8) is -30.7808942985535 1069s Stats: nIt(DAVIDSON) = 13 1069s Energy at sites (6, 7) is -34.7690698116476 1069s Stats: nIt(DAVIDSON) = 23 1069s Energy at sites (5, 6) is -37.5530719371926 1069s Stats: nIt(DAVIDSON) = 22 1069s Energy at sites (4, 5) is -38.0850703121775 1070s Stats: nIt(DAVIDSON) = 38 1070s Energy at sites (3, 4) is -39.8063578418458 1071s Stats: nIt(DAVIDSON) = 12 1071s Energy at sites (2, 3) is -39.806344474084 1071s Stats: nIt(DAVIDSON) = 1 1071s Energy at sites (1, 2) is -39.8063444710345 1071s ****************************************************************** 1071s *** Information on left sweep 0 of instruction 0: 1071s *** Elapsed wall time = 2.271172 seconds 1071s *** |--> S.join = 0.0012 seconds 1071s *** |--> S.solve = 2.124973 seconds 1071s *** |--> S.split = 0.003137 seconds 1071s *** |--> Tensor update = 0.139194 seconds 1071s *** |--> create = 0.010859 seconds 1071s *** |--> destroy = 0.001843 seconds 1071s *** |--> disk write = 0.073003 seconds 1071s *** |--> disk read = 0.022088 seconds 1071s *** |--> calc = 0.031258 seconds 1071s *** Disk write bandwidth = 4.49676846007185 MB/s 1071s *** Disk read bandwidth = 14.9140708561351 MB/s 1071s *** Minimum energy = -39.8063578418458 1071s *** Maximum discarded weight = 0 1071s ****************************************************************** 1071s Stats: nIt(DAVIDSON) = 1 1071s Energy at sites (0, 1) is -39.8063444710345 1071s Stats: nIt(DAVIDSON) = 1 1071s Energy at sites (1, 2) is -39.8063444710345 1071s Stats: nIt(DAVIDSON) = 3 1071s Energy at sites (2, 3) is -39.8063444740902 1072s Stats: nIt(DAVIDSON) = 7 1072s Energy at sites (3, 4) is -39.8064020518654 1072s Stats: nIt(DAVIDSON) = 6 1072s Energy at sites (4, 5) is -39.8067883222959 1072s Stats: nIt(DAVIDSON) = 3 1072s Energy at sites (5, 6) is -39.8067865071856 1072s Stats: nIt(DAVIDSON) = 1 1072s Energy at sites (6, 7) is -39.8067865071856 1072s ****************************************************************** 1072s *** Information on right sweep 0 of instruction 0: 1072s *** Elapsed wall time = 1.051054 seconds 1072s *** |--> S.join = 0.017623 seconds 1072s *** |--> S.solve = 0.812087 seconds 1072s *** |--> S.split = 0.003021 seconds 1072s *** |--> Tensor update = 0.199189 seconds 1072s *** |--> create = 0.012402 seconds 1072s *** |--> destroy = 0.001945 seconds 1072s *** |--> disk write = 0.091072 seconds 1072s *** |--> disk read = 0.057437 seconds 1072s *** |--> calc = 0.036187 seconds 1072s *** Disk write bandwidth = 3.08587026696597 MB/s 1072s *** Disk read bandwidth = 5.715437573178 MB/s 1072s *** Minimum energy = -39.8067883222959 1072s *** Maximum discarded weight = 3.29472720981902e-06 1072s *** Energy difference with respect to previous leftright sweep = 39.8067865071856 1072s ****************************************************************** 1072s Stats: nIt(DAVIDSON) = 1 1072s Energy at sites (7, 8) is -39.8067865071856 1072s Stats: nIt(DAVIDSON) = 1 1072s Energy at sites (6, 7) is -39.8067865071856 1072s Stats: nIt(DAVIDSON) = 1 1072s Energy at sites (5, 6) is -39.8067865071833 1072s Stats: nIt(DAVIDSON) = 4 1072s Energy at sites (4, 5) is -39.8067883222891 1072s Stats: nIt(DAVIDSON) = 6 1072s Energy at sites (3, 4) is -39.806810110759 1072s Stats: nIt(DAVIDSON) = 4 1072s Energy at sites (2, 3) is -39.8067854938865 1072s Stats: nIt(DAVIDSON) = 2 1072s Energy at sites (1, 2) is -39.8067854928897 1072s ****************************************************************** 1072s *** Information on left sweep 1 of instruction 0: 1072s *** Elapsed wall time = 0.497467 seconds 1072s *** |--> S.join = 0.001067 seconds 1072s *** |--> S.solve = 0.319399 seconds 1072s *** |--> S.split = 0.01882 seconds 1072s *** |--> Tensor update = 0.155616 seconds 1072s *** |--> create = 0.013089 seconds 1072s *** |--> destroy = 0.001605 seconds 1072s *** |--> disk write = 0.090457 seconds 1072s *** |--> disk read = 0.03951 seconds 1072s *** |--> calc = 0.010811 seconds 1072s *** Disk write bandwidth = 3.07606540067898 MB/s 1072s *** Disk read bandwidth = 7.1130442154676 MB/s 1072s *** Minimum energy = -39.806810110759 1072s *** Maximum discarded weight = 3.71253862506542e-06 1072s ****************************************************************** 1072s Stats: nIt(DAVIDSON) = 1 1072s Energy at sites (0, 1) is -39.8067854928594 1072s Stats: nIt(DAVIDSON) = 2 1072s Energy at sites (1, 2) is -39.8067854928897 1073s Stats: nIt(DAVIDSON) = 3 1073s Energy at sites (2, 3) is -39.8067854938886 1073s Stats: nIt(DAVIDSON) = 6 1073s Energy at sites (3, 4) is -39.8068101069804 1073s Stats: nIt(DAVIDSON) = 5 1073s Energy at sites (4, 5) is -39.80678884362 1073s Stats: nIt(DAVIDSON) = 3 1073s Energy at sites (5, 6) is -39.8067870284242 1073s Stats: nIt(DAVIDSON) = 1 1073s Energy at sites (6, 7) is -39.8067870284147 1073s ****************************************************************** 1073s *** Information on right sweep 1 of instruction 0: 1073s *** Elapsed wall time = 0.379146 seconds 1073s *** |--> S.join = 0.000978 seconds 1073s *** |--> S.solve = 0.287973 seconds 1073s *** |--> S.split = 0.003728 seconds 1073s *** |--> Tensor update = 0.083027 seconds 1073s *** |--> create = 0.010634 seconds 1073s *** |--> destroy = 0.001566 seconds 1073s *** |--> disk write = 0.038786 seconds 1073s *** |--> disk read = 0.02013 seconds 1073s *** |--> calc = 0.011778 seconds 1073s *** Disk write bandwidth = 7.20352851876724 MB/s 1073s *** Disk read bandwidth = 13.8227346224152 MB/s 1073s *** Minimum energy = -39.8068101069804 1073s *** Maximum discarded weight = 3.71546655824531e-06 1073s *** Energy difference with respect to previous leftright sweep = 5.2122906168961e-07 1073s ****************************************************************** 1073s Stats: nIt(DAVIDSON) = 1 1073s Energy at sites (7, 8) is -39.8067870284121 1073s Stats: nIt(DAVIDSON) = 1 1073s Energy at sites (6, 7) is -39.8067870284118 1073s Stats: nIt(DAVIDSON) = 1 1073s Energy at sites (5, 6) is -39.8067870284097 1073s Stats: nIt(DAVIDSON) = 4 1073s Energy at sites (4, 5) is -39.8067888435997 1073s Stats: nIt(DAVIDSON) = 6 1073s Energy at sites (3, 4) is -39.8068101090248 1073s Stats: nIt(DAVIDSON) = 4 1073s Energy at sites (2, 3) is -39.8067854938195 1073s Stats: nIt(DAVIDSON) = 2 1073s Energy at sites (1, 2) is -39.8067854927749 1073s ****************************************************************** 1073s *** Information on left sweep 2 of instruction 0: 1073s *** Elapsed wall time = 0.454777 seconds 1073s *** |--> S.join = 0.000985 seconds 1073s *** |--> S.solve = 0.355041 seconds 1073s *** |--> S.split = 0.002832 seconds 1073s *** |--> Tensor update = 0.092977 seconds 1073s *** |--> create = 0.01666 seconds 1073s *** |--> destroy = 0.001634 seconds 1073s *** |--> disk write = 0.038464 seconds 1073s *** |--> disk read = 0.024489 seconds 1073s *** |--> calc = 0.01159 seconds 1073s *** Disk write bandwidth = 7.23407986556829 MB/s 1073s *** Disk read bandwidth = 11.4090431266653 MB/s 1073s *** Minimum energy = -39.8068101090248 1073s *** Maximum discarded weight = 3.7141459790906e-06 1073s ****************************************************************** 1073s Stats: nIt(DAVIDSON) = 1 1073s Energy at sites (0, 1) is -39.8067854927376 1073s Stats: nIt(DAVIDSON) = 2 1073s Energy at sites (1, 2) is -39.806785492775 1073s Stats: nIt(DAVIDSON) = 3 1073s Energy at sites (2, 3) is -39.8067854938217 1074s Stats: nIt(DAVIDSON) = 6 1074s Energy at sites (3, 4) is -39.8068100944848 1074s Stats: nIt(DAVIDSON) = 5 1074s Energy at sites (4, 5) is -39.8067888435597 1074s Stats: nIt(DAVIDSON) = 3 1074s Energy at sites (5, 6) is -39.8067870284932 1074s Stats: nIt(DAVIDSON) = 1 1074s Energy at sites (6, 7) is -39.8067870284802 1074s ****************************************************************** 1074s *** Information on right sweep 2 of instruction 0: 1074s *** Elapsed wall time = 0.424739 seconds 1074s *** |--> S.join = 0.001014 seconds 1074s *** |--> S.solve = 0.316403 seconds 1074s *** |--> S.split = 0.003313 seconds 1074s *** |--> Tensor update = 0.100845 seconds 1074s *** |--> create = 0.011838 seconds 1074s *** |--> destroy = 0.001681 seconds 1074s *** |--> disk write = 0.051924 seconds 1074s *** |--> disk read = 0.022503 seconds 1074s *** |--> calc = 0.012765 seconds 1074s *** Disk write bandwidth = 5.37513501930105 MB/s 1074s *** Disk read bandwidth = 12.3650912300235 MB/s 1074s *** Minimum energy = -39.8068100944848 1074s *** Maximum discarded weight = 3.7144721356717e-06 1074s *** Energy difference with respect to previous leftright sweep = 6.54765131002932e-11 1074s ****************************************************************** 1074s *** Information on completed instruction 0: 1074s *** The reduced virtual dimension DSU(2) = 30 1074s *** The total number of reduced MPS variables = 1169 1074s *** Minimum energy encountered during all instructions = -39.806810110759 1074s *** Minimum energy encountered during the last sweep = -39.8068100944848 1074s *** Maximum discarded weight during the last sweep = 3.7144721356717e-06 1074s ****************************************************************** 1074s Stats: nIt(DAVIDSON) = 1 1074s Energy at sites (7, 8) is -39.8067870284774 1074s Stats: nIt(DAVIDSON) = 1 1074s Energy at sites (6, 7) is -39.8067870284774 1074s Stats: nIt(DAVIDSON) = 1 1074s Energy at sites (5, 6) is -39.8067870284774 1074s Stats: nIt(DAVIDSON) = 4 1074s Energy at sites (4, 5) is -39.8067888435395 1074s Stats: nIt(DAVIDSON) = 6 1074s Energy at sites (3, 4) is -39.8068129824516 1075s Stats: nIt(DAVIDSON) = 4 1075s Energy at sites (2, 3) is -39.806813114263 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (1, 2) is -39.806813114263 1075s ****************************************************************** 1075s *** Information on left sweep 0 of instruction 1: 1075s *** Elapsed wall time = 0.9079 seconds 1075s *** |--> S.join = 0.037386 seconds 1075s *** |--> S.solve = 0.708777 seconds 1075s *** |--> S.split = 0.003144 seconds 1075s *** |--> Tensor update = 0.156117 seconds 1075s *** |--> create = 0.011969 seconds 1075s *** |--> destroy = 0.002582 seconds 1075s *** |--> disk write = 0.057508 seconds 1075s *** |--> disk read = 0.037268 seconds 1075s *** |--> calc = 0.046525 seconds 1075s *** Disk write bandwidth = 15.0075184002932 MB/s 1075s *** Disk read bandwidth = 7.48895864393548 MB/s 1075s *** Minimum energy = -39.806813114263 1075s *** Maximum discarded weight = 0 1075s ****************************************************************** 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (0, 1) is -39.806813114263 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (1, 2) is -39.806813114263 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (2, 3) is -39.806813114263 1075s Stats: nIt(DAVIDSON) = 3 1075s Energy at sites (3, 4) is -39.8068131148456 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (4, 5) is -39.8068131148456 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (5, 6) is -39.8068131148455 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (6, 7) is -39.8068131148456 1075s ****************************************************************** 1075s *** Information on right sweep 0 of instruction 1: 1075s *** Elapsed wall time = 0.415934 seconds 1075s *** |--> S.join = 0.007001 seconds 1075s *** |--> S.solve = 0.198953 seconds 1075s *** |--> S.split = 0.003267 seconds 1075s *** |--> Tensor update = 0.203809 seconds 1075s *** |--> create = 0.01192 seconds 1075s *** |--> destroy = 0.00188 seconds 1075s *** |--> disk write = 0.12787 seconds 1075s *** |--> disk read = 0.029101 seconds 1075s *** |--> calc = 0.032895 seconds 1075s *** Disk write bandwidth = 6.79998799821718 MB/s 1075s *** Disk read bandwidth = 29.6571378359528 MB/s 1075s *** Minimum energy = -39.8068131148456 1075s *** Maximum discarded weight = 0 1075s *** Energy difference with respect to previous leftright sweep = 2.6086365423339e-05 1075s ****************************************************************** 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (7, 8) is -39.8068131148455 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (6, 7) is -39.8068131148456 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (5, 6) is -39.8068131148455 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (4, 5) is -39.8068131148455 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (3, 4) is -39.8068131148456 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (2, 3) is -39.8068131148456 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (1, 2) is -39.8068131148456 1075s ****************************************************************** 1075s *** Information on left sweep 1 of instruction 1: 1075s *** Elapsed wall time = 0.31831 seconds 1075s *** |--> S.join = 0.001219 seconds 1075s *** |--> S.solve = 0.165762 seconds 1075s *** |--> S.split = 0.004501 seconds 1075s *** |--> Tensor update = 0.133883 seconds 1075s *** |--> create = 0.013141 seconds 1075s *** |--> destroy = 0.002512 seconds 1075s *** |--> disk write = 0.044978 seconds 1075s *** |--> disk read = 0.045566 seconds 1075s *** |--> calc = 0.027545 seconds 1075s *** Disk write bandwidth = 19.306551117265 MB/s 1075s *** Disk read bandwidth = 19.0825278789455 MB/s 1075s *** Minimum energy = -39.8068131148456 1075s *** Maximum discarded weight = 0 1075s ****************************************************************** 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (0, 1) is -39.8068131148456 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (1, 2) is -39.8068131148456 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (2, 3) is -39.8068131148456 1075s Stats: nIt(DAVIDSON) = 1 1075s Energy at sites (3, 4) is -39.8068131148456 1076s Stats: nIt(DAVIDSON) = 1 1076s Energy at sites (4, 5) is -39.8068131148455 1076s Stats: nIt(DAVIDSON) = 1 1076s Energy at sites (5, 6) is -39.8068131148454 1076s Stats: nIt(DAVIDSON) = 1 1076s Energy at sites (6, 7) is -39.8068131148455 1076s ****************************************************************** 1076s *** Information on right sweep 1 of instruction 1: 1076s *** Elapsed wall time = 0.372448 seconds 1076s *** |--> S.join = 0.001238 seconds 1076s *** |--> S.solve = 0.192895 seconds 1076s *** |--> S.split = 0.003102 seconds 1076s *** |--> Tensor update = 0.172725 seconds 1076s *** |--> create = 0.013266 seconds 1076s *** |--> destroy = 0.0018 seconds 1076s *** |--> disk write = 0.1077 seconds 1076s *** |--> disk read = 0.024357 seconds 1076s *** |--> calc = 0.025465 seconds 1076s *** Disk write bandwidth = 8.07348621478209 MB/s 1076s *** Disk read bandwidth = 35.6517656588391 MB/s 1076s *** Minimum energy = -39.8068131148456 1076s *** Maximum discarded weight = 0 1076s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 1076s ****************************************************************** 1076s *** Information on completed instruction 1: 1076s *** The reduced virtual dimension DSU(2) = 1000 1076s *** The total number of reduced MPS variables = 3039 1076s *** Minimum energy encountered during all instructions = -39.8068131148456 1076s *** Minimum energy encountered during the last sweep = -39.8068131148456 1076s *** Maximum discarded weight during the last sweep = 0 1076s ****************************************************************** 1076s ******************************************** 1076s *** 2-RDM and Correlations calculation *** 1076s ******************************************** 1076s N(N-1) = 90 1076s Double trace of DMRG 2-RDM = 89.9999999999999 1076s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148456 1076s NOON of irrep A1 = [ 1.99996665511161 , 1.98461561016145 , 1.975093471826 , 0.0231250712026237 , 0.0207621036415403 ]. 1076s NOON of irrep B1 = [ 1.97509347150652 , 0.0231250725216903 ]. 1076s NOON of irrep B2 = [ 1.97509347151637 , 0.0231250725121732 ]. 1077s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356263920357947 , 0.0847583167409485 , 0.120934368980657 , 0.11392984479556 , 0.107031859665563 , 0.108124279813467 , 0.103689948037311 , 0.108124279783901 , 0.10368994800807 ]. 1077s Idistance(0) = 0.834026554085485 1077s Idistance(1) = 2.05210424796033 1077s Idistance(2) = 7.44398129844512 1077s *************************************************** 1077s *** Timing information 2-RDM and Correlations *** 1077s *************************************************** 1077s *** Elapsed wall time = 1.027055 seconds 1077s *** |--> MPS gauge change = 0.00263 seconds 1077s *** |--> Diagram calc = 0.095653 seconds 1077s *** |--> Tensor update = 0.922896 seconds 1077s *** |--> create = 0.096368 seconds 1077s *** |--> destroy = 0.006587 seconds 1077s *** |--> disk write = 0.396176 seconds 1077s *** |--> disk read = 0.192165 seconds 1077s *** |--> calc = 0.231096 seconds 1077s *** Disk write bandwidth = 4.43979860059828 MB/s 1077s *** Disk read bandwidth = 9.15328832196615 MB/s 1077s *************************************************** 1077s FCI::Startup : Number of variables in the FCI vector = 4076 1077s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 1077s FCI::matvec : Wall time = 0.025457 seconds 1077s FCI::matvec : Wall time = 0.035421 seconds 1077s FCI::matvec : Wall time = 0.027184 seconds 1077s FCI::matvec : Wall time = 0.028253 seconds 1077s FCI::matvec : Wall time = 0.036621 seconds 1077s FCI::matvec : Wall time = 0.031221 seconds 1077s FCI::matvec : Wall time = 0.047549 seconds 1077s FCI::matvec : Wall time = 0.0268 seconds 1077s FCI::matvec : Wall time = 0.027 seconds 1077s FCI::matvec : Wall time = 0.010099 seconds 1077s FCI::matvec : Wall time = 0.027609 seconds 1077s FCI::matvec : Wall time = 0.01081 seconds 1077s FCI::matvec : Wall time = 0.027231 seconds 1077s FCI::matvec : Wall time = 0.027133 seconds 1077s FCI::matvec : Wall time = 0.02723 seconds 1077s FCI::matvec : Wall time = 0.031363 seconds 1077s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 1077s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.24485169045134e-18 and intended S(S+1) = 0 1077s FCI::Fill2RDM : Wall time = 0.053759 seconds 1077s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 1077s Info on DMRG::operators rm call to system: 0 1077s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.1232024987607099e-07 1077s ================> Did test 3 succeed : yes 1078s 1078s autopkgtest [11:21:00]: test pytest: -----------------------] 1079s pytest PASS 1079s autopkgtest [11:21:01]: test pytest: - - - - - - - - - - results - - - - - - - - - - 1080s autopkgtest [11:21:02]: test bintest: preparing testbed 1083s Reading package lists... 1084s Building dependency tree... 1084s Reading state information... 1086s Starting pkgProblemResolver with broken count: 0 1087s Starting 2 pkgProblemResolver with broken count: 0 1087s Done 1089s The following NEW packages will be installed: 1089s autopkgtest-satdep 1090s 0 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 1090s Need to get 0 B/760 B of archives. 1090s After this operation, 0 B of additional disk space will be used. 1090s Get:1 /tmp/autopkgtest.BsN8vy/3-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [760 B] 1091s Selecting previously unselected package autopkgtest-satdep. 1091s (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 ... 82464 files and directories currently installed.) 1091s Preparing to unpack .../3-autopkgtest-satdep.deb ... 1091s Unpacking autopkgtest-satdep (0) ... 1091s Setting up autopkgtest-satdep (0) ... 1102s (Reading database ... 82464 files and directories currently installed.) 1102s Removing autopkgtest-satdep (0) ... 1104s autopkgtest [11:21:26]: test bintest: [----------------------- 1105s 1105s SRCDIR="$(pwd)" 1105s cd $AUTOPKGTEST_TMP 1105s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 1105s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 1105s 1105s chemps2 --file=bintest.input 1105s 1105s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 1105s 1105s FCIDUMP = N2.CCPVDZ.FCIDUMP 1105s GROUP = d2h 1105s MULTIPLICITY = 1 1105s NELECTRONS = 14 1105s IRREP = Ag 1105s EXCITATION = 0 1105s SWEEP_STATES = [ 500 ; 1000 ] 1105s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 1105s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 1105s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 1105s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 1105s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 1105s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 1105s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 1105s SCF_STATE_AVG = FALSE 1105s SCF_DIIS_THR = 0.01 1105s SCF_GRAD_THR = 1e-07 1105s SCF_MAX_ITER = 50 1105s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 1105s SCF_MOLDEN = 1105s CASPT2_CALC = TRUE 1105s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 1105s CASPT2_IPEA = 0 1105s CASPT2_IMAG = 0 1105s CASPT2_CHECKPT = TRUE 1105s CASPT2_CUMUL = FALSE 1105s PRINT_CORR = FALSE 1105s TMP_FOLDER = /tmp 1105s 1105s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 1105s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 1105s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 1105s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 1105s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 1105s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 1105s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 1105s EdmistonRuedenberg::Optimize : Cost function at start = 6.1237505761679 1105s Cost function at stop = 6.99966515471459 1105s Gradient norm = 6.54302621936999e-09 after 8 iterations. 1105s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.514354318711471 1105s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958630416 1105s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 1105s 1105s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1105s Copyright (C) 2013-2021 Sebastian Wouters 1105s 1105s This program is free software; you can redistribute it and/or modify 1105s it under the terms of the GNU General Public License as published by 1105s the Free Software Foundation; either version 2 of the License, or 1105s (at your option) any later version. 1105s 1105s This program is distributed in the hope that it will be useful, 1105s but WITHOUT ANY WARRANTY; without even the implied warranty of 1105s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1105s GNU General Public License for more details. 1105s 1105s You should have received a copy of the GNU General Public License along 1105s with this program; if not, write to the Free Software Foundation, Inc., 1105s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1105s 1107s Stats: nIt(DAVIDSON) = 8 1107s Energy at sites (10, 11) is -102.740400444268 1107s Stats: nIt(DAVIDSON) = 11 1107s Energy at sites (9, 10) is -103.15387155063 1107s Stats: nIt(DAVIDSON) = 15 1107s Energy at sites (8, 9) is -103.900109529319 1108s Stats: nIt(DAVIDSON) = 20 1108s Energy at sites (7, 8) is -105.853789336556 1113s Stats: nIt(DAVIDSON) = 24 1113s Energy at sites (6, 7) is -108.080128885155 1135s Stats: nIt(DAVIDSON) = 31 1135s Energy at sites (5, 6) is -109.099684823328 1138s Stats: nIt(DAVIDSON) = 7 1138s Energy at sites (4, 5) is -109.099687575553 1139s Stats: nIt(DAVIDSON) = 1 1139s Energy at sites (3, 4) is -109.099687575553 1139s Stats: nIt(DAVIDSON) = 1 1139s Energy at sites (2, 3) is -109.099687575553 1139s Stats: nIt(DAVIDSON) = 1 1139s Energy at sites (1, 2) is -109.099687575553 1139s ****************************************************************** 1139s *** Information on left sweep 0 of instruction 0: 1139s *** Elapsed wall time = 32.525724 seconds 1139s *** |--> S.join = 0.006345 seconds 1139s *** |--> S.solve = 31.5372 seconds 1139s *** |--> S.split = 0.027848 seconds 1139s *** |--> Tensor update = 0.940975 seconds 1139s *** |--> create = 0.09479 seconds 1139s *** |--> destroy = 0.005434 seconds 1139s *** |--> disk write = 0.188683 seconds 1139s *** |--> disk read = 0.072069 seconds 1139s *** |--> calc = 0.579791 seconds 1139s *** Disk write bandwidth = 100.459753170248 MB/s 1139s *** Disk read bandwidth = 263.053782781627 MB/s 1139s *** Minimum energy = -109.099687575553 1139s *** Maximum discarded weight = 0 1139s ****************************************************************** 1139s Stats: nIt(DAVIDSON) = 1 1139s Energy at sites (0, 1) is -109.099687575553 1139s Stats: nIt(DAVIDSON) = 1 1139s Energy at sites (1, 2) is -109.099687575553 1139s Stats: nIt(DAVIDSON) = 1 1139s Energy at sites (2, 3) is -109.099687575553 1140s Stats: nIt(DAVIDSON) = 1 1140s Energy at sites (3, 4) is -109.099687575553 1140s Stats: nIt(DAVIDSON) = 1 1140s Energy at sites (4, 5) is -109.099687575553 1141s Stats: nIt(DAVIDSON) = 1 1141s Energy at sites (5, 6) is -109.099687575553 1142s Stats: nIt(DAVIDSON) = 1 1142s Energy at sites (6, 7) is -109.099687575553 1142s Stats: nIt(DAVIDSON) = 1 1142s Energy at sites (7, 8) is -109.099687575553 1142s Stats: nIt(DAVIDSON) = 1 1142s Energy at sites (8, 9) is -109.099687575553 1142s Stats: nIt(DAVIDSON) = 1 1142s Energy at sites (9, 10) is -109.099687575553 1142s ****************************************************************** 1142s *** Information on right sweep 0 of instruction 0: 1142s *** Elapsed wall time = 2.675535 seconds 1142s *** |--> S.join = 0.006056 seconds 1142s *** |--> S.solve = 1.703007 seconds 1142s *** |--> S.split = 0.024496 seconds 1142s *** |--> Tensor update = 0.938324 seconds 1142s *** |--> create = 0.067136 seconds 1142s *** |--> destroy = 0.005205 seconds 1142s *** |--> disk write = 0.168424 seconds 1142s *** |--> disk read = 0.051598 seconds 1142s *** |--> calc = 0.645771 seconds 1142s *** Disk write bandwidth = 112.561292163166 MB/s 1142s *** Disk read bandwidth = 367.360122629208 MB/s 1142s *** Minimum energy = -109.099687575553 1142s *** Maximum discarded weight = 0 1142s *** Energy difference with respect to previous leftright sweep = 109.099687575553 1142s ****************************************************************** 1142s Stats: nIt(DAVIDSON) = 1 1142s Energy at sites (10, 11) is -109.099687575553 1142s Stats: nIt(DAVIDSON) = 1 1142s Energy at sites (9, 10) is -109.099687575553 1142s Stats: nIt(DAVIDSON) = 1 1142s Energy at sites (8, 9) is -109.099687575553 1142s Stats: nIt(DAVIDSON) = 1 1142s Energy at sites (7, 8) is -109.099687575553 1142s Stats: nIt(DAVIDSON) = 1 1142s Energy at sites (6, 7) is -109.099687575553 1143s Stats: nIt(DAVIDSON) = 1 1143s Energy at sites (5, 6) is -109.099687575553 1144s Stats: nIt(DAVIDSON) = 1 1144s Energy at sites (4, 5) is -109.099687575553 1144s Stats: nIt(DAVIDSON) = 1 1144s Energy at sites (3, 4) is -109.099687575553 1144s Stats: nIt(DAVIDSON) = 1 1144s Energy at sites (2, 3) is -109.099687575553 1145s Stats: nIt(DAVIDSON) = 1 1145s Energy at sites (1, 2) is -109.099687575553 1145s ****************************************************************** 1145s *** Information on left sweep 1 of instruction 0: 1145s *** Elapsed wall time = 2.530735 seconds 1145s *** |--> S.join = 0.006266 seconds 1145s *** |--> S.solve = 1.631527 seconds 1145s *** |--> S.split = 0.023939 seconds 1145s *** |--> Tensor update = 0.865784 seconds 1145s *** |--> create = 0.071634 seconds 1145s *** |--> destroy = 0.005392 seconds 1145s *** |--> disk write = 0.164607 seconds 1145s *** |--> disk read = 0.06235 seconds 1145s *** |--> calc = 0.561613 seconds 1145s *** Disk write bandwidth = 115.153350753139 MB/s 1145s *** Disk read bandwidth = 304.058108601268 MB/s 1145s *** Minimum energy = -109.099687575553 1145s *** Maximum discarded weight = 0 1145s ****************************************************************** 1145s Stats: nIt(DAVIDSON) = 1 1145s Energy at sites (0, 1) is -109.099687575553 1145s Stats: nIt(DAVIDSON) = 1 1145s Energy at sites (1, 2) is -109.099687575553 1145s Stats: nIt(DAVIDSON) = 1 1145s Energy at sites (2, 3) is -109.099687575553 1145s Stats: nIt(DAVIDSON) = 1 1145s Energy at sites (3, 4) is -109.099687575553 1145s Stats: nIt(DAVIDSON) = 1 1145s Energy at sites (4, 5) is -109.099687575553 1146s Stats: nIt(DAVIDSON) = 1 1146s Energy at sites (5, 6) is -109.099687575553 1147s Stats: nIt(DAVIDSON) = 1 1147s Energy at sites (6, 7) is -109.099687575553 1147s Stats: nIt(DAVIDSON) = 1 1147s Energy at sites (7, 8) is -109.099687575553 1147s Stats: nIt(DAVIDSON) = 1 1147s Energy at sites (8, 9) is -109.099687575553 1147s Stats: nIt(DAVIDSON) = 1 1147s Energy at sites (9, 10) is -109.099687575553 1147s ****************************************************************** 1147s *** Information on right sweep 1 of instruction 0: 1147s *** Elapsed wall time = 2.622789 seconds 1147s *** |--> S.join = 0.006384 seconds 1147s *** |--> S.solve = 1.634456 seconds 1147s *** |--> S.split = 0.024169 seconds 1147s *** |--> Tensor update = 0.954809 seconds 1147s *** |--> create = 0.065159 seconds 1147s *** |--> destroy = 0.005566 seconds 1147s *** |--> disk write = 0.187587 seconds 1147s *** |--> disk read = 0.051808 seconds 1147s *** |--> calc = 0.644498 seconds 1147s *** Disk write bandwidth = 101.062563350814 MB/s 1147s *** Disk read bandwidth = 365.87105480663 MB/s 1147s *** Minimum energy = -109.099687575553 1147s *** Maximum discarded weight = 0 1147s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 1147s ****************************************************************** 1147s *** Information on completed instruction 0: 1147s *** The reduced virtual dimension DSU(2) = 500 1147s *** The total number of reduced MPS variables = 42088 1147s *** Minimum energy encountered during all instructions = -109.099687575553 1147s *** Minimum energy encountered during the last sweep = -109.099687575553 1147s *** Maximum discarded weight during the last sweep = 0 1147s ****************************************************************** 1147s Stats: nIt(DAVIDSON) = 6 1147s Energy at sites (10, 11) is -109.099687575554 1147s Stats: nIt(DAVIDSON) = 8 1147s Energy at sites (9, 10) is -109.099687575556 1147s Stats: nIt(DAVIDSON) = 9 1147s Energy at sites (8, 9) is -109.099687575559 1148s Stats: nIt(DAVIDSON) = 12 1148s Energy at sites (7, 8) is -109.099687575562 1150s Stats: nIt(DAVIDSON) = 16 1150s Energy at sites (6, 7) is -109.099687575568 1160s Stats: nIt(DAVIDSON) = 15 1160s Energy at sites (5, 6) is -109.099687575573 1165s Stats: nIt(DAVIDSON) = 9 1165s Energy at sites (4, 5) is -109.099687575573 1165s Stats: nIt(DAVIDSON) = 1 1165s Energy at sites (3, 4) is -109.099687575573 1166s Stats: nIt(DAVIDSON) = 1 1166s Energy at sites (2, 3) is -109.099687575573 1166s Stats: nIt(DAVIDSON) = 1 1166s Energy at sites (1, 2) is -109.099687575573 1166s ****************************************************************** 1166s *** Information on left sweep 0 of instruction 1: 1166s *** Elapsed wall time = 18.441397 seconds 1166s *** |--> S.join = 0.006271 seconds 1166s *** |--> S.solve = 17.558941 seconds 1166s *** |--> S.split = 0.024314 seconds 1166s *** |--> Tensor update = 0.848165 seconds 1166s *** |--> create = 0.0689240000000001 seconds 1166s *** |--> destroy = 0.005616 seconds 1166s *** |--> disk write = 0.168792 seconds 1166s *** |--> disk read = 0.054194 seconds 1166s *** |--> calc = 0.550445 seconds 1166s *** Disk write bandwidth = 112.29825825526 MB/s 1166s *** Disk read bandwidth = 349.817748667547 MB/s 1166s *** Minimum energy = -109.099687575573 1166s *** Maximum discarded weight = 0 1166s ****************************************************************** 1166s Stats: nIt(DAVIDSON) = 1 1166s Energy at sites (0, 1) is -109.099687575573 1166s Stats: nIt(DAVIDSON) = 1 1166s Energy at sites (1, 2) is -109.099687575573 1166s Stats: nIt(DAVIDSON) = 1 1166s Energy at sites (2, 3) is -109.099687575573 1166s Stats: nIt(DAVIDSON) = 1 1166s Energy at sites (3, 4) is -109.099687575573 1166s Stats: nIt(DAVIDSON) = 1 1166s Energy at sites (4, 5) is -109.099687575573 1167s Stats: nIt(DAVIDSON) = 1 1167s Energy at sites (5, 6) is -109.099687575573 1168s Stats: nIt(DAVIDSON) = 1 1168s Energy at sites (6, 7) is -109.099687575573 1168s Stats: nIt(DAVIDSON) = 1 1168s Energy at sites (7, 8) is -109.099687575573 1168s Stats: nIt(DAVIDSON) = 1 1168s Energy at sites (8, 9) is -109.099687575573 1168s Stats: nIt(DAVIDSON) = 1 1168s Energy at sites (9, 10) is -109.099687575573 1168s ****************************************************************** 1168s *** Information on right sweep 0 of instruction 1: 1168s *** Elapsed wall time = 2.610013 seconds 1168s *** |--> S.join = 0.006242 seconds 1168s *** |--> S.solve = 1.635115 seconds 1168s *** |--> S.split = 0.023665 seconds 1168s *** |--> Tensor update = 0.942092 seconds 1168s *** |--> create = 0.063177 seconds 1168s *** |--> destroy = 0.008258 seconds 1168s *** |--> disk write = 0.165331 seconds 1168s *** |--> disk read = 0.049489 seconds 1168s *** |--> calc = 0.655654 seconds 1168s *** Disk write bandwidth = 114.667080410141 MB/s 1168s *** Disk read bandwidth = 383.015369221885 MB/s 1168s *** Minimum energy = -109.099687575573 1168s *** Maximum discarded weight = 0 1168s *** Energy difference with respect to previous leftright sweep = 1.95825577975484e-11 1168s ****************************************************************** 1168s *** Information on completed instruction 1: 1168s *** The reduced virtual dimension DSU(2) = 1000 1168s *** The total number of reduced MPS variables = 42088 1168s *** Minimum energy encountered during all instructions = -109.099687575573 1168s *** Minimum energy encountered during the last sweep = -109.099687575573 1168s *** Maximum discarded weight during the last sweep = 0 1168s ****************************************************************** 1168s ******************************************** 1168s *** 2-RDM and Correlations calculation *** 1168s ******************************************** 1170s N(N-1) = 90 1170s Double trace of DMRG 2-RDM = 90 1170s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 1170s NOON of irrep Ag = [ 1.99138016939264 , 1.97745435178448 , 0.00881882832700756 , 0.00388042269325967 ]. 1170s NOON of irrep B2g = [ 0.0590230249096033 ]. 1170s NOON of irrep B3g = [ 0.0590230249096045 ]. 1170s NOON of irrep B1u = [ 1.97882815432487 , 0.0197796460313683 , 0.00616290734259813 , 0.000472709373814206 ]. 1170s NOON of irrep B2u = [ 1.94758838045538 ]. 1170s NOON of irrep B3u = [ 1.94758838045538 ]. 1171s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.2103992780371 , 1.34276475199925 , 0.843682000036713 , 1.11065680760529 , 0.219549550734332 , 0.219549550734334 , 0.651846653719942 , 1.11454423407831 , 1.38528984303567 , 0.84059571605594 , 0.205893588667368 , 0.205893588667367 ]. 1171s Idistance(0) = 8.15621983171206 1171s Idistance(1) = 11.0509321385343 1171s Idistance(2) = 19.6710346292486 1171s *************************************************** 1171s *** Timing information 2-RDM and Correlations *** 1171s *************************************************** 1171s *** Elapsed wall time = 2.476838 seconds 1171s *** |--> MPS gauge change = 0.015954 seconds 1171s *** |--> Diagram calc = 0.498091 seconds 1171s *** |--> Tensor update = 1.959028 seconds 1171s *** |--> create = 0.149137 seconds 1171s *** |--> destroy = 0.013368 seconds 1171s *** |--> disk write = 0.354158 seconds 1171s *** |--> disk read = 0.114498 seconds 1171s *** |--> calc = 1.327225 seconds 1171s *** Disk write bandwidth = 107.118760390512 MB/s 1171s *** Disk read bandwidth = 331.333000946591 MB/s 1171s *************************************************** 1171s Info on DMRG::operators rm call to system: 0 1171s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383984 1171s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 26 Davidson iterations. 1171s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996937001 1171s EdmistonRuedenberg::Optimize : Cost function at start = 6.89232053633345 1171s Cost function at stop = 7.43226221253433 1171s Gradient norm = 3.94199305731691e-09 after 10 iterations. 1171s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.406042816606645 1171s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659951331 1171s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 1171s 1171s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1171s Copyright (C) 2013-2021 Sebastian Wouters 1171s 1171s This program is free software; you can redistribute it and/or modify 1171s it under the terms of the GNU General Public License as published by 1171s the Free Software Foundation; either version 2 of the License, or 1171s (at your option) any later version. 1171s 1171s This program is distributed in the hope that it will be useful, 1171s but WITHOUT ANY WARRANTY; without even the implied warranty of 1171s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1171s GNU General Public License for more details. 1171s 1171s You should have received a copy of the GNU General Public License along 1171s with this program; if not, write to the Free Software Foundation, Inc., 1171s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1171s 1172s Stats: nIt(DAVIDSON) = 8 1172s Energy at sites (10, 11) is -102.506099653235 1172s Stats: nIt(DAVIDSON) = 9 1172s Energy at sites (9, 10) is -102.883638728233 1172s Stats: nIt(DAVIDSON) = 21 1172s Energy at sites (8, 9) is -103.882285035574 1172s Stats: nIt(DAVIDSON) = 19 1172s Energy at sites (7, 8) is -105.367710303959 1176s Stats: nIt(DAVIDSON) = 26 1176s Energy at sites (6, 7) is -107.946729391544 1197s Stats: nIt(DAVIDSON) = 31 1197s Energy at sites (5, 6) is -109.143305071319 1201s Stats: nIt(DAVIDSON) = 9 1201s Energy at sites (4, 5) is -109.14331245272 1202s Stats: nIt(DAVIDSON) = 1 1202s Energy at sites (3, 4) is -109.14331245272 1202s Stats: nIt(DAVIDSON) = 1 1202s Energy at sites (2, 3) is -109.14331245272 1202s Stats: nIt(DAVIDSON) = 1 1202s Energy at sites (1, 2) is -109.14331245272 1202s ****************************************************************** 1202s *** Information on left sweep 0 of instruction 0: 1202s *** Elapsed wall time = 30.814324 seconds 1202s *** |--> S.join = 0.006293 seconds 1202s *** |--> S.solve = 29.884929 seconds 1202s *** |--> S.split = 0.025397 seconds 1202s *** |--> Tensor update = 0.8937 seconds 1202s *** |--> create = 0.064054 seconds 1202s *** |--> destroy = 0.007823 seconds 1202s *** |--> disk write = 0.170199 seconds 1202s *** |--> disk read = 0.049897 seconds 1202s *** |--> calc = 0.60155 seconds 1202s *** Disk write bandwidth = 111.369911735215 MB/s 1202s *** Disk read bandwidth = 379.943144303046 MB/s 1202s *** Minimum energy = -109.14331245272 1202s *** Maximum discarded weight = 0 1202s ****************************************************************** 1202s Stats: nIt(DAVIDSON) = 1 1202s Energy at sites (0, 1) is -109.14331245272 1202s Stats: nIt(DAVIDSON) = 1 1202s Energy at sites (1, 2) is -109.14331245272 1202s Stats: nIt(DAVIDSON) = 1 1202s Energy at sites (2, 3) is -109.14331245272 1203s Stats: nIt(DAVIDSON) = 1 1203s Energy at sites (3, 4) is -109.14331245272 1203s Stats: nIt(DAVIDSON) = 1 1203s Energy at sites (4, 5) is -109.14331245272 1204s Stats: nIt(DAVIDSON) = 1 1204s Energy at sites (5, 6) is -109.14331245272 1205s Stats: nIt(DAVIDSON) = 1 1205s Energy at sites (6, 7) is -109.14331245272 1205s Stats: nIt(DAVIDSON) = 1 1205s Energy at sites (7, 8) is -109.14331245272 1205s Stats: nIt(DAVIDSON) = 1 1205s Energy at sites (8, 9) is -109.14331245272 1205s Stats: nIt(DAVIDSON) = 1 1205s Energy at sites (9, 10) is -109.14331245272 1205s ****************************************************************** 1205s *** Information on right sweep 0 of instruction 0: 1205s *** Elapsed wall time = 2.541962 seconds 1205s *** |--> S.join = 0.006066 seconds 1205s *** |--> S.solve = 1.575137 seconds 1205s *** |--> S.split = 0.023034 seconds 1205s *** |--> Tensor update = 0.934971 seconds 1205s *** |--> create = 0.090623 seconds 1205s *** |--> destroy = 0.005105 seconds 1205s *** |--> disk write = 0.156493 seconds 1205s *** |--> disk read = 0.046571 seconds 1205s *** |--> calc = 0.636013 seconds 1205s *** Disk write bandwidth = 121.142946146403 MB/s 1205s *** Disk read bandwidth = 407.013970226576 MB/s 1205s *** Minimum energy = -109.14331245272 1205s *** Maximum discarded weight = 0 1205s *** Energy difference with respect to previous leftright sweep = 109.14331245272 1205s ****************************************************************** 1205s Stats: nIt(DAVIDSON) = 1 1205s Energy at sites (10, 11) is -109.14331245272 1205s Stats: nIt(DAVIDSON) = 1 1205s Energy at sites (9, 10) is -109.14331245272 1205s Stats: nIt(DAVIDSON) = 1 1205s Energy at sites (8, 9) is -109.14331245272 1205s Stats: nIt(DAVIDSON) = 1 1205s Energy at sites (7, 8) is -109.14331245272 1205s Stats: nIt(DAVIDSON) = 1 1205s Energy at sites (6, 7) is -109.14331245272 1206s Stats: nIt(DAVIDSON) = 1 1206s Energy at sites (5, 6) is -109.14331245272 1207s Stats: nIt(DAVIDSON) = 1 1207s Energy at sites (4, 5) is -109.14331245272 1207s Stats: nIt(DAVIDSON) = 1 1207s Energy at sites (3, 4) is -109.14331245272 1207s Stats: nIt(DAVIDSON) = 1 1207s Energy at sites (2, 3) is -109.14331245272 1207s Stats: nIt(DAVIDSON) = 1 1207s Energy at sites (1, 2) is -109.14331245272 1207s ****************************************************************** 1207s *** Information on left sweep 1 of instruction 0: 1207s *** Elapsed wall time = 2.434144 seconds 1207s *** |--> S.join = 0.014951 seconds 1207s *** |--> S.solve = 1.568788 seconds 1207s *** |--> S.split = 0.023714 seconds 1207s *** |--> Tensor update = 0.823361 seconds 1207s *** |--> create = 0.064543 seconds 1207s *** |--> destroy = 0.00567 seconds 1207s *** |--> disk write = 0.156232 seconds 1207s *** |--> disk read = 0.050241 seconds 1207s *** |--> calc = 0.546482 seconds 1207s *** Disk write bandwidth = 121.326281475126 MB/s 1207s *** Disk read bandwidth = 377.341674554429 MB/s 1207s *** Minimum energy = -109.14331245272 1207s *** Maximum discarded weight = 0 1207s ****************************************************************** 1207s Stats: nIt(DAVIDSON) = 1 1207s Energy at sites (0, 1) is -109.14331245272 1207s Stats: nIt(DAVIDSON) = 1 1207s Energy at sites (1, 2) is -109.14331245272 1207s Stats: nIt(DAVIDSON) = 1 1207s Energy at sites (2, 3) is -109.14331245272 1208s Stats: nIt(DAVIDSON) = 1 1208s Energy at sites (3, 4) is -109.14331245272 1208s Stats: nIt(DAVIDSON) = 1 1208s Energy at sites (4, 5) is -109.14331245272 1209s Stats: nIt(DAVIDSON) = 1 1209s Energy at sites (5, 6) is -109.14331245272 1210s Stats: nIt(DAVIDSON) = 1 1210s Energy at sites (6, 7) is -109.14331245272 1210s Stats: nIt(DAVIDSON) = 1 1210s Energy at sites (7, 8) is -109.14331245272 1210s Stats: nIt(DAVIDSON) = 1 1210s Energy at sites (8, 9) is -109.14331245272 1210s Stats: nIt(DAVIDSON) = 1 1210s Energy at sites (9, 10) is -109.14331245272 1210s ****************************************************************** 1210s *** Information on right sweep 1 of instruction 0: 1210s *** Elapsed wall time = 2.598523 seconds 1210s *** |--> S.join = 0.006337 seconds 1210s *** |--> S.solve = 1.634259 seconds 1210s *** |--> S.split = 0.024635 seconds 1210s *** |--> Tensor update = 0.930321 seconds 1210s *** |--> create = 0.065166 seconds 1210s *** |--> destroy = 0.007126 seconds 1210s *** |--> disk write = 0.163347 seconds 1210s *** |--> disk read = 0.052739 seconds 1210s *** |--> calc = 0.641601 seconds 1210s *** Disk write bandwidth = 116.059817880274 MB/s 1210s *** Disk read bandwidth = 359.41234394702 MB/s 1210s *** Minimum energy = -109.14331245272 1210s *** Maximum discarded weight = 0 1210s *** Energy difference with respect to previous leftright sweep = 0 1210s ****************************************************************** 1210s *** Information on completed instruction 0: 1210s *** The reduced virtual dimension DSU(2) = 500 1210s *** The total number of reduced MPS variables = 42088 1210s *** Minimum energy encountered during all instructions = -109.14331245272 1210s *** Minimum energy encountered during the last sweep = -109.14331245272 1210s *** Maximum discarded weight during the last sweep = 0 1210s ****************************************************************** 1210s Stats: nIt(DAVIDSON) = 6 1210s Energy at sites (10, 11) is -109.143312452721 1210s Stats: nIt(DAVIDSON) = 8 1210s Energy at sites (9, 10) is -109.143312452722 1210s Stats: nIt(DAVIDSON) = 8 1210s Energy at sites (8, 9) is -109.143312452723 1210s Stats: nIt(DAVIDSON) = 11 1210s Energy at sites (7, 8) is -109.143312452724 1212s Stats: nIt(DAVIDSON) = 14 1212s Energy at sites (6, 7) is -109.143312452726 1222s Stats: nIt(DAVIDSON) = 15 1222s Energy at sites (5, 6) is -109.143312452728 1227s Stats: nIt(DAVIDSON) = 9 1227s Energy at sites (4, 5) is -109.143312452728 1227s Stats: nIt(DAVIDSON) = 1 1227s Energy at sites (3, 4) is -109.143312452728 1228s Stats: nIt(DAVIDSON) = 1 1228s Energy at sites (2, 3) is -109.143312452728 1228s Stats: nIt(DAVIDSON) = 1 1228s Energy at sites (1, 2) is -109.143312452728 1228s ****************************************************************** 1228s *** Information on left sweep 0 of instruction 1: 1228s *** Elapsed wall time = 17.589204 seconds 1228s *** |--> S.join = 0.006334 seconds 1228s *** |--> S.solve = 16.567165 seconds 1228s *** |--> S.split = 0.023524 seconds 1228s *** |--> Tensor update = 0.988599 seconds 1228s *** |--> create = 0.064832 seconds 1228s *** |--> destroy = 0.005509 seconds 1228s *** |--> disk write = 0.315073 seconds 1228s *** |--> disk read = 0.04862 seconds 1228s *** |--> calc = 0.554388 seconds 1228s *** Disk write bandwidth = 60.1608122797633 MB/s 1228s *** Disk read bandwidth = 389.922317385624 MB/s 1228s *** Minimum energy = -109.143312452728 1228s *** Maximum discarded weight = 0 1228s ****************************************************************** 1228s Stats: nIt(DAVIDSON) = 1 1228s Energy at sites (0, 1) is -109.143312452728 1228s Stats: nIt(DAVIDSON) = 1 1228s Energy at sites (1, 2) is -109.143312452728 1228s Stats: nIt(DAVIDSON) = 1 1228s Energy at sites (2, 3) is -109.143312452728 1228s Stats: nIt(DAVIDSON) = 1 1228s Energy at sites (3, 4) is -109.143312452728 1228s Stats: nIt(DAVIDSON) = 1 1228s Energy at sites (4, 5) is -109.143312452728 1229s Stats: nIt(DAVIDSON) = 1 1229s Energy at sites (5, 6) is -109.143312452728 1231s Stats: nIt(DAVIDSON) = 1 1231s Energy at sites (6, 7) is -109.143312452728 1231s Stats: nIt(DAVIDSON) = 1 1231s Energy at sites (7, 8) is -109.143312452728 1231s Stats: nIt(DAVIDSON) = 1 1231s Energy at sites (8, 9) is -109.143312452728 1231s Stats: nIt(DAVIDSON) = 1 1231s Energy at sites (9, 10) is -109.143312452728 1231s ****************************************************************** 1231s *** Information on right sweep 0 of instruction 1: 1231s *** Elapsed wall time = 3.556533 seconds 1231s *** |--> S.join = 0.006422 seconds 1231s *** |--> S.solve = 2.077015 seconds 1231s *** |--> S.split = 0.025643 seconds 1231s *** |--> Tensor update = 1.443236 seconds 1231s *** |--> create = 0.07592 seconds 1231s *** |--> destroy = 0.004683 seconds 1231s *** |--> disk write = 0.334374 seconds 1231s *** |--> disk read = 0.073675 seconds 1231s *** |--> calc = 0.954403 seconds 1231s *** Disk write bandwidth = 56.6970609894581 MB/s 1231s *** Disk read bandwidth = 257.279234576476 MB/s 1231s *** Minimum energy = -109.143312452728 1231s *** Maximum discarded weight = 0 1231s *** Energy difference with respect to previous leftright sweep = 7.61701812734827e-12 1231s ****************************************************************** 1231s *** Information on completed instruction 1: 1231s *** The reduced virtual dimension DSU(2) = 1000 1231s *** The total number of reduced MPS variables = 42088 1231s *** Minimum energy encountered during all instructions = -109.143312452728 1231s *** Minimum energy encountered during the last sweep = -109.143312452728 1231s *** Maximum discarded weight during the last sweep = 0 1231s ****************************************************************** 1231s ******************************************** 1231s *** 2-RDM and Correlations calculation *** 1231s ******************************************** 1233s N(N-1) = 90 1233s Double trace of DMRG 2-RDM = 90.0000000000002 1233s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 1233s NOON of irrep Ag = [ 1.98934081800577 , 1.97543589340319 , 0.00997224133117811 , 0.00429459168759727 ]. 1233s NOON of irrep B2g = [ 0.0716418903082735 ]. 1233s NOON of irrep B3g = [ 0.0716418903079087 ]. 1233s NOON of irrep B1u = [ 1.97776037620461 , 0.0224295801805902 , 0.00741953549916457 , 0.000592114463101536 ]. 1233s NOON of irrep B2u = [ 1.93473553430459 ]. 1233s NOON of irrep B3u = [ 1.93473553430406 ]. 1234s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.911363901456736 , 1.17745864479672 , 1.3549548699926 , 1.21603404573672 , 0.25560123652145 , 0.255601236520401 , 0.689762984474751 , 1.38170397651853 , 1.13226800856694 , 0.693543026171753 , 0.243176982770905 , 0.243176982772313 ]. 1234s Idistance(0) = 8.76697176485717 1234s Idistance(1) = 11.617097385857 1234s Idistance(2) = 20.0273622296227 1234s *************************************************** 1234s *** Timing information 2-RDM and Correlations *** 1234s *************************************************** 1234s *** Elapsed wall time = 2.655278 seconds 1234s *** |--> MPS gauge change = 0.017209 seconds 1234s *** |--> Diagram calc = 0.529707 seconds 1234s *** |--> Tensor update = 2.103325 seconds 1234s *** |--> create = 0.160141 seconds 1234s *** |--> destroy = 0.016692 seconds 1234s *** |--> disk write = 0.413836 seconds 1234s *** |--> disk read = 0.159043 seconds 1234s *** |--> calc = 1.352878 seconds 1234s *** Disk write bandwidth = 91.6714977488252 MB/s 1234s *** Disk read bandwidth = 238.532761217927 MB/s 1234s *************************************************** 1234s Info on DMRG::operators rm call to system: 0 1234s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626285385 1234s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 1234s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947311426 1234s EdmistonRuedenberg::Optimize : Cost function at start = 7.1071782367428 1234s Cost function at stop = 7.7229471849293 1234s Gradient norm = 9.07380347568801e-09 after 8 iterations. 1234s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.440207844383405 1234s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062557700758 1234s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 1234s 1234s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1234s Copyright (C) 2013-2021 Sebastian Wouters 1234s 1234s This program is free software; you can redistribute it and/or modify 1234s it under the terms of the GNU General Public License as published by 1234s the Free Software Foundation; either version 2 of the License, or 1234s (at your option) any later version. 1234s 1234s This program is distributed in the hope that it will be useful, 1234s but WITHOUT ANY WARRANTY; without even the implied warranty of 1234s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1234s GNU General Public License for more details. 1234s 1234s You should have received a copy of the GNU General Public License along 1234s with this program; if not, write to the Free Software Foundation, Inc., 1234s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1234s 1235s Stats: nIt(DAVIDSON) = 7 1235s Energy at sites (10, 11) is -102.485523296494 1235s Stats: nIt(DAVIDSON) = 11 1235s Energy at sites (9, 10) is -102.767372150994 1235s Stats: nIt(DAVIDSON) = 17 1235s Energy at sites (8, 9) is -104.133797596134 1235s Stats: nIt(DAVIDSON) = 14 1235s Energy at sites (7, 8) is -105.850008099844 1239s Stats: nIt(DAVIDSON) = 25 1239s Energy at sites (6, 7) is -107.683412673131 1263s Stats: nIt(DAVIDSON) = 32 1263s Energy at sites (5, 6) is -109.14936837098 1269s Stats: nIt(DAVIDSON) = 10 1269s Energy at sites (4, 5) is -109.149378607069 1270s Stats: nIt(DAVIDSON) = 1 1270s Energy at sites (3, 4) is -109.149378607069 1271s Stats: nIt(DAVIDSON) = 1 1271s Energy at sites (2, 3) is -109.149378607069 1271s Stats: nIt(DAVIDSON) = 1 1271s Energy at sites (1, 2) is -109.149378607069 1271s ****************************************************************** 1271s *** Information on left sweep 0 of instruction 0: 1271s *** Elapsed wall time = 36.217306 seconds 1271s *** |--> S.join = 0.00629 seconds 1271s *** |--> S.solve = 34.826945 seconds 1271s *** |--> S.split = 0.030029 seconds 1271s *** |--> Tensor update = 1.348555 seconds 1271s *** |--> create = 0.063553 seconds 1271s *** |--> destroy = 0.006031 seconds 1271s *** |--> disk write = 0.359572 seconds 1271s *** |--> disk read = 0.088817 seconds 1271s *** |--> calc = 0.830381 seconds 1271s *** Disk write bandwidth = 52.7155829915062 MB/s 1271s *** Disk read bandwidth = 213.450387552935 MB/s 1271s *** Minimum energy = -109.149378607069 1271s *** Maximum discarded weight = 0 1271s ****************************************************************** 1271s Stats: nIt(DAVIDSON) = 1 1271s Energy at sites (0, 1) is -109.149378607069 1271s Stats: nIt(DAVIDSON) = 1 1271s Energy at sites (1, 2) is -109.149378607069 1271s Stats: nIt(DAVIDSON) = 1 1271s Energy at sites (2, 3) is -109.149378607069 1271s Stats: nIt(DAVIDSON) = 1 1271s Energy at sites (3, 4) is -109.149378607069 1272s Stats: nIt(DAVIDSON) = 1 1272s Energy at sites (4, 5) is -109.149378607069 1273s Stats: nIt(DAVIDSON) = 1 1273s Energy at sites (5, 6) is -109.149378607068 1274s Stats: nIt(DAVIDSON) = 1 1274s Energy at sites (6, 7) is -109.149378607069 1274s Stats: nIt(DAVIDSON) = 1 1274s Energy at sites (7, 8) is -109.149378607069 1274s Stats: nIt(DAVIDSON) = 1 1274s Energy at sites (8, 9) is -109.149378607069 1274s Stats: nIt(DAVIDSON) = 1 1274s Energy at sites (9, 10) is -109.149378607069 1274s ****************************************************************** 1274s *** Information on right sweep 0 of instruction 0: 1274s *** Elapsed wall time = 3.198091 seconds 1274s *** |--> S.join = 0.006423 seconds 1274s *** |--> S.solve = 1.973452 seconds 1274s *** |--> S.split = 0.023846 seconds 1274s *** |--> Tensor update = 1.18969 seconds 1274s *** |--> create = 0.089794 seconds 1274s *** |--> destroy = 0.005956 seconds 1274s *** |--> disk write = 0.243849 seconds 1274s *** |--> disk read = 0.075453 seconds 1274s *** |--> calc = 0.774415 seconds 1274s *** Disk write bandwidth = 77.7449285061209 MB/s 1274s *** Disk read bandwidth = 251.216619715874 MB/s 1274s *** Minimum energy = -109.149378607069 1274s *** Maximum discarded weight = 0 1274s *** Energy difference with respect to previous leftright sweep = 109.149378607069 1274s ****************************************************************** 1274s Stats: nIt(DAVIDSON) = 1 1274s Energy at sites (10, 11) is -109.149378607069 1274s Stats: nIt(DAVIDSON) = 1 1274s Energy at sites (9, 10) is -109.149378607069 1274s Stats: nIt(DAVIDSON) = 1 1274s Energy at sites (8, 9) is -109.149378607069 1274s Stats: nIt(DAVIDSON) = 1 1274s Energy at sites (7, 8) is -109.149378607069 1274s Stats: nIt(DAVIDSON) = 1 1274s Energy at sites (6, 7) is -109.149378607069 1275s Stats: nIt(DAVIDSON) = 1 1275s Energy at sites (5, 6) is -109.149378607069 1276s Stats: nIt(DAVIDSON) = 1 1276s Energy at sites (4, 5) is -109.149378607068 1277s Stats: nIt(DAVIDSON) = 1 1277s Energy at sites (3, 4) is -109.149378607069 1277s Stats: nIt(DAVIDSON) = 1 1277s Energy at sites (2, 3) is -109.149378607069 1277s Stats: nIt(DAVIDSON) = 1 1277s Energy at sites (1, 2) is -109.149378607069 1277s ****************************************************************** 1277s *** Information on left sweep 1 of instruction 0: 1277s *** Elapsed wall time = 3.292082 seconds 1277s *** |--> S.join = 0.015584 seconds 1277s *** |--> S.solve = 1.988817 seconds 1277s *** |--> S.split = 0.025266 seconds 1277s *** |--> Tensor update = 1.256952 seconds 1277s *** |--> create = 0.08922 seconds 1277s *** |--> destroy = 0.00656 seconds 1277s *** |--> disk write = 0.35224 seconds 1277s *** |--> disk read = 0.107672 seconds 1277s *** |--> calc = 0.701037 seconds 1277s *** Disk write bandwidth = 53.8128764689469 MB/s 1277s *** Disk read bandwidth = 176.071987808242 MB/s 1277s *** Minimum energy = -109.149378607069 1277s *** Maximum discarded weight = 0 1277s ****************************************************************** 1277s Stats: nIt(DAVIDSON) = 1 1277s Energy at sites (0, 1) is -109.149378607069 1277s Stats: nIt(DAVIDSON) = 1 1277s Energy at sites (1, 2) is -109.149378607069 1277s Stats: nIt(DAVIDSON) = 1 1277s Energy at sites (2, 3) is -109.149378607069 1278s Stats: nIt(DAVIDSON) = 1 1278s Energy at sites (3, 4) is -109.149378607069 1278s Stats: nIt(DAVIDSON) = 1 1278s Energy at sites (4, 5) is -109.149378607068 1279s Stats: nIt(DAVIDSON) = 1 1279s Energy at sites (5, 6) is -109.149378607068 1280s Stats: nIt(DAVIDSON) = 1 1280s Energy at sites (6, 7) is -109.149378607069 1280s Stats: nIt(DAVIDSON) = 1 1280s Energy at sites (7, 8) is -109.149378607069 1280s Stats: nIt(DAVIDSON) = 1 1280s Energy at sites (8, 9) is -109.149378607069 1281s Stats: nIt(DAVIDSON) = 1 1281s Energy at sites (9, 10) is -109.149378607069 1281s ****************************************************************** 1281s *** Information on right sweep 1 of instruction 0: 1281s *** Elapsed wall time = 3.127269 seconds 1281s *** |--> S.join = 0.0064 seconds 1281s *** |--> S.solve = 1.752464 seconds 1281s *** |--> S.split = 0.023881 seconds 1281s *** |--> Tensor update = 1.339916 seconds 1281s *** |--> create = 0.080274 seconds 1281s *** |--> destroy = 0.005456 seconds 1281s *** |--> disk write = 0.211776 seconds 1281s *** |--> disk read = 0.072978 seconds 1281s *** |--> calc = 0.969218 seconds 1281s *** Disk write bandwidth = 89.5192234780573 MB/s 1281s *** Disk read bandwidth = 259.736463145357 MB/s 1281s *** Minimum energy = -109.149378607069 1281s *** Maximum discarded weight = 0 1281s *** Energy difference with respect to previous leftright sweep = 0 1281s ****************************************************************** 1281s *** Information on completed instruction 0: 1281s *** The reduced virtual dimension DSU(2) = 500 1281s *** The total number of reduced MPS variables = 42088 1281s *** Minimum energy encountered during all instructions = -109.149378607069 1281s *** Minimum energy encountered during the last sweep = -109.149378607069 1281s *** Maximum discarded weight during the last sweep = 0 1281s ****************************************************************** 1281s Stats: nIt(DAVIDSON) = 6 1281s Energy at sites (10, 11) is -109.14937860707 1281s Stats: nIt(DAVIDSON) = 9 1281s Energy at sites (9, 10) is -109.149378607076 1281s Stats: nIt(DAVIDSON) = 9 1281s Energy at sites (8, 9) is -109.149378607077 1281s Stats: nIt(DAVIDSON) = 10 1281s Energy at sites (7, 8) is -109.149378607078 1283s Stats: nIt(DAVIDSON) = 14 1283s Energy at sites (6, 7) is -109.14937860708 1295s Stats: nIt(DAVIDSON) = 15 1295s Energy at sites (5, 6) is -109.149378607082 1300s Stats: nIt(DAVIDSON) = 9 1300s Energy at sites (4, 5) is -109.149378607083 1300s Stats: nIt(DAVIDSON) = 1 1300s Energy at sites (3, 4) is -109.149378607082 1301s Stats: nIt(DAVIDSON) = 1 1301s Energy at sites (2, 3) is -109.149378607082 1301s Stats: nIt(DAVIDSON) = 1 1301s Energy at sites (1, 2) is -109.149378607082 1301s ****************************************************************** 1301s *** Information on left sweep 0 of instruction 1: 1301s *** Elapsed wall time = 20.105135 seconds 1301s *** |--> S.join = 0.024524 seconds 1301s *** |--> S.solve = 19.180477 seconds 1301s *** |--> S.split = 0.024902 seconds 1301s *** |--> Tensor update = 0.871588 seconds 1301s *** |--> create = 0.068275 seconds 1301s *** |--> destroy = 0.006006 seconds 1301s *** |--> disk write = 0.178854 seconds 1301s *** |--> disk read = 0.05896 seconds 1301s *** |--> calc = 0.559284 seconds 1301s *** Disk write bandwidth = 105.980562958737 MB/s 1301s *** Disk read bandwidth = 321.54041844113 MB/s 1301s *** Minimum energy = -109.149378607083 1301s *** Maximum discarded weight = 0 1301s ****************************************************************** 1301s Stats: nIt(DAVIDSON) = 1 1301s Energy at sites (0, 1) is -109.149378607082 1301s Stats: nIt(DAVIDSON) = 1 1301s Energy at sites (1, 2) is -109.149378607082 1301s Stats: nIt(DAVIDSON) = 1 1301s Energy at sites (2, 3) is -109.149378607082 1301s Stats: nIt(DAVIDSON) = 1 1301s Energy at sites (3, 4) is -109.149378607082 1301s Stats: nIt(DAVIDSON) = 1 1301s Energy at sites (4, 5) is -109.149378607082 1302s Stats: nIt(DAVIDSON) = 1 1302s Energy at sites (5, 6) is -109.149378607082 1303s Stats: nIt(DAVIDSON) = 1 1303s Energy at sites (6, 7) is -109.149378607082 1303s Stats: nIt(DAVIDSON) = 1 1303s Energy at sites (7, 8) is -109.149378607082 1303s Stats: nIt(DAVIDSON) = 1 1303s Energy at sites (8, 9) is -109.149378607082 1303s Stats: nIt(DAVIDSON) = 1 1303s Energy at sites (9, 10) is -109.149378607082 1303s ****************************************************************** 1303s *** Information on right sweep 0 of instruction 1: 1303s *** Elapsed wall time = 2.486506 seconds 1303s *** |--> S.join = 0.006343 seconds 1303s *** |--> S.solve = 1.56007 seconds 1303s *** |--> S.split = 0.023101 seconds 1303s *** |--> Tensor update = 0.893382 seconds 1303s *** |--> create = 0.064372 seconds 1303s *** |--> destroy = 0.004708 seconds 1303s *** |--> disk write = 0.15308 seconds 1303s *** |--> disk read = 0.04806 seconds 1303s *** |--> calc = 0.622996 seconds 1303s *** Disk write bandwidth = 123.843892548269 MB/s 1303s *** Disk read bandwidth = 394.403820379148 MB/s 1303s *** Minimum energy = -109.149378607082 1303s *** Maximum discarded weight = 0 1303s *** Energy difference with respect to previous leftright sweep = 1.37703182190307e-11 1303s ****************************************************************** 1303s *** Information on completed instruction 1: 1303s *** The reduced virtual dimension DSU(2) = 1000 1303s *** The total number of reduced MPS variables = 42088 1303s *** Minimum energy encountered during all instructions = -109.149378607083 1303s *** Minimum energy encountered during the last sweep = -109.149378607082 1303s *** Maximum discarded weight during the last sweep = 0 1303s ****************************************************************** 1303s ******************************************** 1303s *** 2-RDM and Correlations calculation *** 1303s ******************************************** 1304s N(N-1) = 90 1304s Double trace of DMRG 2-RDM = 90 1304s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 1304s NOON of irrep Ag = [ 1.98861892590027 , 1.97502820963954 , 0.00988280515708457 , 0.00514180126113067 ]. 1304s NOON of irrep B2g = [ 0.0701062703869975 ]. 1304s NOON of irrep B3g = [ 0.0701062703822215 ]. 1304s NOON of irrep B1u = [ 1.97758596088628 , 0.0231015581164919 , 0.00746073420912559 , 0.00158782268133414 ]. 1304s NOON of irrep B2u = [ 1.9356898206922 ]. 1304s NOON of irrep B3u = [ 1.93568982068734 ]. 1306s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.01810798404739 , 1.28223534089319 , 1.37140388853856 , 1.21613974547784 , 0.252505064497768 , 0.252505064484891 , 1.18520320424168 , 0.87266718764295 , 1.38495216253182 , 0.427093510270242 , 0.241122234983309 , 0.241122234996602 ]. 1306s Idistance(0) = 8.80571697832977 1306s Idistance(1) = 12.3511000416747 1306s Idistance(2) = 22.4700042995922 1306s *************************************************** 1306s *** Timing information 2-RDM and Correlations *** 1306s *************************************************** 1306s *** Elapsed wall time = 2.417076 seconds 1306s *** |--> MPS gauge change = 0.015304 seconds 1306s *** |--> Diagram calc = 0.496778 seconds 1306s *** |--> Tensor update = 1.899957 seconds 1306s *** |--> create = 0.143798 seconds 1306s *** |--> destroy = 0.012235 seconds 1306s *** |--> disk write = 0.312757 seconds 1306s *** |--> disk read = 0.107792 seconds 1306s *** |--> calc = 1.322812 seconds 1306s *** Disk write bandwidth = 121.298535100358 MB/s 1306s *** Disk read bandwidth = 351.946025144564 MB/s 1306s *************************************************** 1306s Info on DMRG::operators rm call to system: 0 1306s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125590824646 1306s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 1306s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831963591 1306s EdmistonRuedenberg::Optimize : Cost function at start = 7.20853638053734 1306s Cost function at stop = 7.87707191101513 1306s Gradient norm = 4.37120097369774e-12 after 11 iterations. 1306s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.776906952833638 1306s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.56858268279991 1306s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 1306s 1306s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1306s Copyright (C) 2013-2021 Sebastian Wouters 1306s 1306s This program is free software; you can redistribute it and/or modify 1306s it under the terms of the GNU General Public License as published by 1306s the Free Software Foundation; either version 2 of the License, or 1306s (at your option) any later version. 1306s 1306s This program is distributed in the hope that it will be useful, 1306s but WITHOUT ANY WARRANTY; without even the implied warranty of 1306s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1306s GNU General Public License for more details. 1306s 1306s You should have received a copy of the GNU General Public License along 1306s with this program; if not, write to the Free Software Foundation, Inc., 1306s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1306s 1306s Stats: nIt(DAVIDSON) = 7 1306s Energy at sites (10, 11) is -101.601603423682 1306s Stats: nIt(DAVIDSON) = 13 1306s Energy at sites (9, 10) is -102.300852706029 1307s Stats: nIt(DAVIDSON) = 19 1307s Energy at sites (8, 9) is -103.309433440204 1307s Stats: nIt(DAVIDSON) = 19 1307s Energy at sites (7, 8) is -105.193258092366 1311s Stats: nIt(DAVIDSON) = 30 1311s Energy at sites (6, 7) is -107.533418507472 1336s Stats: nIt(DAVIDSON) = 36 1336s Energy at sites (5, 6) is -109.150912127442 1340s Stats: nIt(DAVIDSON) = 8 1340s Energy at sites (4, 5) is -109.150914172596 1340s Stats: nIt(DAVIDSON) = 1 1340s Energy at sites (3, 4) is -109.150914172596 1341s Stats: nIt(DAVIDSON) = 1 1341s Energy at sites (2, 3) is -109.150914172596 1341s Stats: nIt(DAVIDSON) = 1 1341s Energy at sites (1, 2) is -109.150914172596 1341s ****************************************************************** 1341s *** Information on left sweep 0 of instruction 0: 1341s *** Elapsed wall time = 34.310186 seconds 1341s *** |--> S.join = 0.006019 seconds 1341s *** |--> S.solve = 33.415295 seconds 1341s *** |--> S.split = 0.024345 seconds 1341s *** |--> Tensor update = 0.861521 seconds 1341s *** |--> create = 0.06356 seconds 1341s *** |--> destroy = 0.00494 seconds 1341s *** |--> disk write = 0.184717 seconds 1341s *** |--> disk read = 0.047763 seconds 1341s *** |--> calc = 0.560364 seconds 1341s *** Disk write bandwidth = 102.616692602315 MB/s 1341s *** Disk read bandwidth = 396.918599570568 MB/s 1341s *** Minimum energy = -109.150914172596 1341s *** Maximum discarded weight = 0 1341s ****************************************************************** 1341s Stats: nIt(DAVIDSON) = 1 1341s Energy at sites (0, 1) is -109.150914172596 1341s Stats: nIt(DAVIDSON) = 1 1341s Energy at sites (1, 2) is -109.150914172596 1341s Stats: nIt(DAVIDSON) = 1 1341s Energy at sites (2, 3) is -109.150914172596 1341s Stats: nIt(DAVIDSON) = 1 1341s Energy at sites (3, 4) is -109.150914172596 1342s Stats: nIt(DAVIDSON) = 1 1342s Energy at sites (4, 5) is -109.150914172596 1342s Stats: nIt(DAVIDSON) = 1 1342s Energy at sites (5, 6) is -109.150914172596 1343s Stats: nIt(DAVIDSON) = 1 1343s Energy at sites (6, 7) is -109.150914172596 1343s Stats: nIt(DAVIDSON) = 1 1343s Energy at sites (7, 8) is -109.150914172596 1343s Stats: nIt(DAVIDSON) = 1 1343s Energy at sites (8, 9) is -109.150914172596 1343s Stats: nIt(DAVIDSON) = 1 1343s Energy at sites (9, 10) is -109.150914172596 1343s ****************************************************************** 1343s *** Information on right sweep 0 of instruction 0: 1343s *** Elapsed wall time = 2.543823 seconds 1343s *** |--> S.join = 0.006264 seconds 1343s *** |--> S.solve = 1.578614 seconds 1343s *** |--> S.split = 0.024076 seconds 1343s *** |--> Tensor update = 0.931216 seconds 1343s *** |--> create = 0.064138 seconds 1343s *** |--> destroy = 0.01003 seconds 1343s *** |--> disk write = 0.169623 seconds 1343s *** |--> disk read = 0.054253 seconds 1343s *** |--> calc = 0.632847 seconds 1343s *** Disk write bandwidth = 111.765639514034 MB/s 1343s *** Disk read bandwidth = 349.382478525093 MB/s 1343s *** Minimum energy = -109.150914172596 1343s *** Maximum discarded weight = 0 1343s *** Energy difference with respect to previous leftright sweep = 109.150914172596 1343s ****************************************************************** 1343s Stats: nIt(DAVIDSON) = 1 1343s Energy at sites (10, 11) is -109.150914172596 1343s Stats: nIt(DAVIDSON) = 1 1343s Energy at sites (9, 10) is -109.150914172596 1343s Stats: nIt(DAVIDSON) = 1 1343s Energy at sites (8, 9) is -109.150914172596 1343s Stats: nIt(DAVIDSON) = 1 1343s Energy at sites (7, 8) is -109.150914172596 1344s Stats: nIt(DAVIDSON) = 1 1344s Energy at sites (6, 7) is -109.150914172596 1344s Stats: nIt(DAVIDSON) = 1 1344s Energy at sites (5, 6) is -109.150914172596 1345s Stats: nIt(DAVIDSON) = 1 1345s Energy at sites (4, 5) is -109.150914172596 1345s Stats: nIt(DAVIDSON) = 1 1345s Energy at sites (3, 4) is -109.150914172596 1346s Stats: nIt(DAVIDSON) = 1 1346s Energy at sites (2, 3) is -109.150914172596 1346s Stats: nIt(DAVIDSON) = 1 1346s Energy at sites (1, 2) is -109.150914172596 1346s ****************************************************************** 1346s *** Information on left sweep 1 of instruction 0: 1346s *** Elapsed wall time = 2.451399 seconds 1346s *** |--> S.join = 0.006343 seconds 1346s *** |--> S.solve = 1.587052 seconds 1346s *** |--> S.split = 0.02385 seconds 1346s *** |--> Tensor update = 0.831569 seconds 1346s *** |--> create = 0.064242 seconds 1346s *** |--> destroy = 0.005147 seconds 1346s *** |--> disk write = 0.165958 seconds 1346s *** |--> disk read = 0.049837 seconds 1346s *** |--> calc = 0.54622 seconds 1346s *** Disk write bandwidth = 114.215931786487 MB/s 1346s *** Disk read bandwidth = 380.400567275098 MB/s 1346s *** Minimum energy = -109.150914172596 1346s *** Maximum discarded weight = 0 1346s ****************************************************************** 1346s Stats: nIt(DAVIDSON) = 1 1346s Energy at sites (0, 1) is -109.150914172596 1346s Stats: nIt(DAVIDSON) = 1 1346s Energy at sites (1, 2) is -109.150914172596 1346s Stats: nIt(DAVIDSON) = 1 1346s Energy at sites (2, 3) is -109.150914172596 1346s Stats: nIt(DAVIDSON) = 1 1346s Energy at sites (3, 4) is -109.150914172596 1347s Stats: nIt(DAVIDSON) = 1 1347s Energy at sites (4, 5) is -109.150914172596 1347s Stats: nIt(DAVIDSON) = 1 1347s Energy at sites (5, 6) is -109.150914172596 1348s Stats: nIt(DAVIDSON) = 1 1348s Energy at sites (6, 7) is -109.150914172596 1348s Stats: nIt(DAVIDSON) = 1 1348s Energy at sites (7, 8) is -109.150914172596 1348s Stats: nIt(DAVIDSON) = 1 1348s Energy at sites (8, 9) is -109.150914172596 1348s Stats: nIt(DAVIDSON) = 1 1348s Energy at sites (9, 10) is -109.150914172596 1348s ****************************************************************** 1348s *** Information on right sweep 1 of instruction 0: 1348s *** Elapsed wall time = 2.628234 seconds 1348s *** |--> S.join = 0.006556 seconds 1348s *** |--> S.solve = 1.634611 seconds 1348s *** |--> S.split = 0.025187 seconds 1348s *** |--> Tensor update = 0.95815 seconds 1348s *** |--> create = 0.068235 seconds 1348s *** |--> destroy = 0.005909 seconds 1348s *** |--> disk write = 0.179167 seconds 1348s *** |--> disk read = 0.0541 seconds 1348s *** |--> calc = 0.649957 seconds 1348s *** Disk write bandwidth = 105.81202493366 MB/s 1348s *** Disk read bandwidth = 350.370565756412 MB/s 1348s *** Minimum energy = -109.150914172596 1348s *** Maximum discarded weight = 0 1348s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 1348s ****************************************************************** 1348s *** Information on completed instruction 0: 1348s *** The reduced virtual dimension DSU(2) = 500 1348s *** The total number of reduced MPS variables = 42088 1348s *** Minimum energy encountered during all instructions = -109.150914172596 1348s *** Minimum energy encountered during the last sweep = -109.150914172596 1348s *** Maximum discarded weight during the last sweep = 0 1348s ****************************************************************** 1348s Stats: nIt(DAVIDSON) = 6 1348s Energy at sites (10, 11) is -109.150914172597 1348s Stats: nIt(DAVIDSON) = 8 1348s Energy at sites (9, 10) is -109.150914172599 1348s Stats: nIt(DAVIDSON) = 8 1348s Energy at sites (8, 9) is -109.150914172599 1349s Stats: nIt(DAVIDSON) = 11 1349s Energy at sites (7, 8) is -109.1509141726 1351s Stats: nIt(DAVIDSON) = 16 1351s Energy at sites (6, 7) is -109.150914172602 1361s Stats: nIt(DAVIDSON) = 14 1361s Energy at sites (5, 6) is -109.150914172603 1366s Stats: nIt(DAVIDSON) = 8 1366s Energy at sites (4, 5) is -109.150914172603 1367s Stats: nIt(DAVIDSON) = 1 1367s Energy at sites (3, 4) is -109.150914172603 1367s Stats: nIt(DAVIDSON) = 1 1367s Energy at sites (2, 3) is -109.150914172603 1367s Stats: nIt(DAVIDSON) = 1 1367s Energy at sites (1, 2) is -109.150914172603 1367s ****************************************************************** 1367s *** Information on left sweep 0 of instruction 1: 1367s *** Elapsed wall time = 18.824369 seconds 1367s *** |--> S.join = 0.007767 seconds 1367s *** |--> S.solve = 17.493842 seconds 1367s *** |--> S.split = 0.031232 seconds 1367s *** |--> Tensor update = 1.287768 seconds 1367s *** |--> create = 0.079629 seconds 1367s *** |--> destroy = 0.007864 seconds 1367s *** |--> disk write = 0.302171 seconds 1367s *** |--> disk read = 0.066344 seconds 1367s *** |--> calc = 0.831554 seconds 1367s *** Disk write bandwidth = 62.7295392589688 MB/s 1367s *** Disk read bandwidth = 285.753392488983 MB/s 1367s *** Minimum energy = -109.150914172603 1367s *** Maximum discarded weight = 0 1367s ****************************************************************** 1367s Stats: nIt(DAVIDSON) = 1 1367s Energy at sites (0, 1) is -109.150914172603 1367s Stats: nIt(DAVIDSON) = 1 1367s Energy at sites (1, 2) is -109.150914172603 1367s Stats: nIt(DAVIDSON) = 1 1367s Energy at sites (2, 3) is -109.150914172603 1368s Stats: nIt(DAVIDSON) = 1 1368s Energy at sites (3, 4) is -109.150914172603 1368s Stats: nIt(DAVIDSON) = 1 1368s Energy at sites (4, 5) is -109.150914172603 1369s Stats: nIt(DAVIDSON) = 1 1369s Energy at sites (5, 6) is -109.150914172603 1370s Stats: nIt(DAVIDSON) = 1 1370s Energy at sites (6, 7) is -109.150914172603 1370s Stats: nIt(DAVIDSON) = 1 1370s Energy at sites (7, 8) is -109.150914172603 1370s Stats: nIt(DAVIDSON) = 1 1370s Energy at sites (8, 9) is -109.150914172603 1370s Stats: nIt(DAVIDSON) = 1 1370s Energy at sites (9, 10) is -109.150914172603 1370s ****************************************************************** 1370s *** Information on right sweep 0 of instruction 1: 1370s *** Elapsed wall time = 2.935964 seconds 1370s *** |--> S.join = 0.006596 seconds 1370s *** |--> S.solve = 1.835299 seconds 1370s *** |--> S.split = 0.024305 seconds 1370s *** |--> Tensor update = 1.064102 seconds 1370s *** |--> create = 0.079849 seconds 1370s *** |--> destroy = 0.00988 seconds 1370s *** |--> disk write = 0.234274 seconds 1370s *** |--> disk read = 0.070105 seconds 1370s *** |--> calc = 0.669748 seconds 1370s *** Disk write bandwidth = 80.9224372798051 MB/s 1370s *** Disk read bandwidth = 270.380823157006 MB/s 1370s *** Minimum energy = -109.150914172603 1370s *** Maximum discarded weight = 0 1370s *** Energy difference with respect to previous leftright sweep = 7.27595761418343e-12 1370s ****************************************************************** 1370s *** Information on completed instruction 1: 1370s *** The reduced virtual dimension DSU(2) = 1000 1370s *** The total number of reduced MPS variables = 42088 1370s *** Minimum energy encountered during all instructions = -109.150914172603 1370s *** Minimum energy encountered during the last sweep = -109.150914172603 1370s *** Maximum discarded weight during the last sweep = 0 1370s ****************************************************************** 1370s ******************************************** 1370s *** 2-RDM and Correlations calculation *** 1370s ******************************************** 1372s N(N-1) = 90 1372s Double trace of DMRG 2-RDM = 90 1372s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 1372s NOON of irrep Ag = [ 1.98864246342522 , 1.97519337912819 , 0.00985677964953557 , 0.0049586258195194 ]. 1372s NOON of irrep B2g = [ 0.069837326072315 ]. 1372s NOON of irrep B3g = [ 0.0698373260700855 ]. 1372s NOON of irrep B1u = [ 1.97763471148061 , 0.023296291052033 , 0.00728450233004349 , 0.0016511469558721 ]. 1372s NOON of irrep B2u = [ 1.93590372401005 ]. 1372s NOON of irrep B3u = [ 1.93590372400652 ]. 1374s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443539899 , 1.32233847826534 , 1.37743596601464 , 1.20957616734419 , 0.251680292831004 , 0.251680292823707 , 0.274752993047894 , 1.3804139451433 , 1.23868729803856 , 0.997129133869314 , 0.240397040758663 , 0.240397040768642 ]. 1374s Idistance(0) = 8.87873562156774 1374s Idistance(1) = 11.8104278347159 1374s Idistance(2) = 20.1746441814215 1374s *************************************************** 1374s *** Timing information 2-RDM and Correlations *** 1374s *************************************************** 1374s *** Elapsed wall time = 3.530772 seconds 1374s *** |--> MPS gauge change = 0.029456 seconds 1374s *** |--> Diagram calc = 0.678159 seconds 1374s *** |--> Tensor update = 2.817138 seconds 1374s *** |--> create = 0.223242 seconds 1374s *** |--> destroy = 0.027507 seconds 1374s *** |--> disk write = 0.653755 seconds 1374s *** |--> disk read = 0.167677 seconds 1374s *** |--> calc = 1.74416 seconds 1374s *** Disk write bandwidth = 58.0293320011056 MB/s 1374s *** Disk read bandwidth = 226.25026653854 MB/s 1374s *************************************************** 1374s Info on DMRG::operators rm call to system: 0 1374s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925586953 1374s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 1374s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149155829 1374s EdmistonRuedenberg::Optimize : Cost function at start = 7.31501632936401 1374s Cost function at stop = 7.91403326247286 1374s Gradient norm = 3.96363143719904e-10 after 7 iterations. 1374s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.883260539211009 1374s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480767542 1374s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 1374s 1374s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1374s Copyright (C) 2013-2021 Sebastian Wouters 1374s 1374s This program is free software; you can redistribute it and/or modify 1374s it under the terms of the GNU General Public License as published by 1374s the Free Software Foundation; either version 2 of the License, or 1374s (at your option) any later version. 1374s 1374s This program is distributed in the hope that it will be useful, 1374s but WITHOUT ANY WARRANTY; without even the implied warranty of 1374s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1374s GNU General Public License for more details. 1374s 1374s You should have received a copy of the GNU General Public License along 1374s with this program; if not, write to the Free Software Foundation, Inc., 1374s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1374s 1375s Stats: nIt(DAVIDSON) = 7 1375s Energy at sites (10, 11) is -101.157644548492 1375s Stats: nIt(DAVIDSON) = 23 1375s Energy at sites (9, 10) is -102.091918317354 1375s Stats: nIt(DAVIDSON) = 26 1375s Energy at sites (8, 9) is -103.357026870433 1375s Stats: nIt(DAVIDSON) = 19 1375s Energy at sites (7, 8) is -105.131175564333 1379s Stats: nIt(DAVIDSON) = 30 1379s Energy at sites (6, 7) is -107.506767925862 1404s Stats: nIt(DAVIDSON) = 37 1404s Energy at sites (5, 6) is -109.151023851083 1410s Stats: nIt(DAVIDSON) = 11 1410s Energy at sites (4, 5) is -109.151034664748 1411s Stats: nIt(DAVIDSON) = 1 1411s Energy at sites (3, 4) is -109.151034664747 1411s Stats: nIt(DAVIDSON) = 1 1411s Energy at sites (2, 3) is -109.151034664748 1411s Stats: nIt(DAVIDSON) = 1 1411s Energy at sites (1, 2) is -109.151034664747 1411s ****************************************************************** 1411s *** Information on left sweep 0 of instruction 0: 1411s *** Elapsed wall time = 36.481515 seconds 1411s *** |--> S.join = 0.006231 seconds 1411s *** |--> S.solve = 35.475736 seconds 1411s *** |--> S.split = 0.02597 seconds 1411s *** |--> Tensor update = 0.96884 seconds 1411s *** |--> create = 0.065325 seconds 1411s *** |--> destroy = 0.007792 seconds 1411s *** |--> disk write = 0.219916 seconds 1411s *** |--> disk read = 0.056365 seconds 1411s *** |--> calc = 0.619246 seconds 1411s *** Disk write bandwidth = 86.1922170620686 MB/s 1411s *** Disk read bandwidth = 336.343884880494 MB/s 1411s *** Minimum energy = -109.151034664748 1411s *** Maximum discarded weight = 0 1411s ****************************************************************** 1411s Stats: nIt(DAVIDSON) = 1 1411s Energy at sites (0, 1) is -109.151034664747 1411s Stats: nIt(DAVIDSON) = 1 1411s Energy at sites (1, 2) is -109.151034664747 1411s Stats: nIt(DAVIDSON) = 1 1411s Energy at sites (2, 3) is -109.151034664747 1411s Stats: nIt(DAVIDSON) = 1 1411s Energy at sites (3, 4) is -109.151034664748 1412s Stats: nIt(DAVIDSON) = 1 1412s Energy at sites (4, 5) is -109.151034664747 1413s Stats: nIt(DAVIDSON) = 1 1413s Energy at sites (5, 6) is -109.151034664747 1414s Stats: nIt(DAVIDSON) = 1 1414s Energy at sites (6, 7) is -109.151034664748 1414s Stats: nIt(DAVIDSON) = 1 1414s Energy at sites (7, 8) is -109.151034664747 1414s Stats: nIt(DAVIDSON) = 1 1414s Energy at sites (8, 9) is -109.151034664747 1414s Stats: nIt(DAVIDSON) = 1 1414s Energy at sites (9, 10) is -109.151034664747 1414s ****************************************************************** 1414s *** Information on right sweep 0 of instruction 0: 1414s *** Elapsed wall time = 3.004442 seconds 1414s *** |--> S.join = 0.006802 seconds 1414s *** |--> S.solve = 1.935744 seconds 1414s *** |--> S.split = 0.025113 seconds 1414s *** |--> Tensor update = 1.032939 seconds 1414s *** |--> create = 0.073001 seconds 1414s *** |--> destroy = 0.007146 seconds 1414s *** |--> disk write = 0.210263 seconds 1414s *** |--> disk read = 0.081066 seconds 1414s *** |--> calc = 0.661237 seconds 1414s *** Disk write bandwidth = 90.1633814379566 MB/s 1414s *** Disk read bandwidth = 233.822411460068 MB/s 1414s *** Minimum energy = -109.151034664748 1414s *** Maximum discarded weight = 0 1414s *** Energy difference with respect to previous leftright sweep = 109.151034664747 1414s ****************************************************************** 1414s Stats: nIt(DAVIDSON) = 1 1414s Energy at sites (10, 11) is -109.151034664747 1414s Stats: nIt(DAVIDSON) = 1 1414s Energy at sites (9, 10) is -109.151034664747 1414s Stats: nIt(DAVIDSON) = 1 1414s Energy at sites (8, 9) is -109.151034664747 1414s Stats: nIt(DAVIDSON) = 1 1414s Energy at sites (7, 8) is -109.151034664747 1414s Stats: nIt(DAVIDSON) = 1 1414s Energy at sites (6, 7) is -109.151034664747 1415s Stats: nIt(DAVIDSON) = 1 1415s Energy at sites (5, 6) is -109.151034664747 1416s Stats: nIt(DAVIDSON) = 1 1416s Energy at sites (4, 5) is -109.151034664747 1416s Stats: nIt(DAVIDSON) = 1 1416s Energy at sites (3, 4) is -109.151034664747 1417s Stats: nIt(DAVIDSON) = 1 1417s Energy at sites (2, 3) is -109.151034664747 1417s Stats: nIt(DAVIDSON) = 1 1417s Energy at sites (1, 2) is -109.151034664747 1417s ****************************************************************** 1417s *** Information on left sweep 1 of instruction 0: 1417s *** Elapsed wall time = 2.589497 seconds 1417s *** |--> S.join = 0.006631 seconds 1417s *** |--> S.solve = 1.672001 seconds 1417s *** |--> S.split = 0.024851 seconds 1417s *** |--> Tensor update = 0.88125 seconds 1417s *** |--> create = 0.069183 seconds 1417s *** |--> destroy = 0.016561 seconds 1417s *** |--> disk write = 0.17733 seconds 1417s *** |--> disk read = 0.052686 seconds 1417s *** |--> calc = 0.565289 seconds 1417s *** Disk write bandwidth = 106.891375443647 MB/s 1417s *** Disk read bandwidth = 359.830373748037 MB/s 1417s *** Minimum energy = -109.151034664747 1417s *** Maximum discarded weight = 0 1417s ****************************************************************** 1417s Stats: nIt(DAVIDSON) = 1 1417s Energy at sites (0, 1) is -109.151034664747 1417s Stats: nIt(DAVIDSON) = 1 1417s Energy at sites (1, 2) is -109.151034664747 1417s Stats: nIt(DAVIDSON) = 1 1417s Energy at sites (2, 3) is -109.151034664747 1417s Stats: nIt(DAVIDSON) = 1 1417s Energy at sites (3, 4) is -109.151034664748 1418s Stats: nIt(DAVIDSON) = 1 1418s Energy at sites (4, 5) is -109.151034664747 1418s Stats: nIt(DAVIDSON) = 1 1418s Energy at sites (5, 6) is -109.151034664747 1419s Stats: nIt(DAVIDSON) = 1 1419s Energy at sites (6, 7) is -109.151034664747 1419s Stats: nIt(DAVIDSON) = 1 1419s Energy at sites (7, 8) is -109.151034664747 1419s Stats: nIt(DAVIDSON) = 1 1419s Energy at sites (8, 9) is -109.151034664747 1419s Stats: nIt(DAVIDSON) = 1 1419s Energy at sites (9, 10) is -109.151034664748 1419s ****************************************************************** 1419s *** Information on right sweep 1 of instruction 0: 1419s *** Elapsed wall time = 2.65645 seconds 1419s *** |--> S.join = 0.007107 seconds 1419s *** |--> S.solve = 1.653203 seconds 1419s *** |--> S.split = 0.024419 seconds 1419s *** |--> Tensor update = 0.96852 seconds 1419s *** |--> create = 0.068374 seconds 1419s *** |--> destroy = 0.005255 seconds 1419s *** |--> disk write = 0.180711 seconds 1419s *** |--> disk read = 0.066427 seconds 1419s *** |--> calc = 0.647553 seconds 1419s *** Disk write bandwidth = 104.907963938493 MB/s 1419s *** Disk read bandwidth = 285.351552944162 MB/s 1419s *** Minimum energy = -109.151034664748 1419s *** Maximum discarded weight = 0 1419s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 1419s ****************************************************************** 1419s *** Information on completed instruction 0: 1419s *** The reduced virtual dimension DSU(2) = 500 1419s *** The total number of reduced MPS variables = 42088 1419s *** Minimum energy encountered during all instructions = -109.151034664748 1419s *** Minimum energy encountered during the last sweep = -109.151034664748 1419s *** Maximum discarded weight during the last sweep = 0 1419s ****************************************************************** 1419s Stats: nIt(DAVIDSON) = 6 1419s Energy at sites (10, 11) is -109.15103466475 1419s Stats: nIt(DAVIDSON) = 8 1419s Energy at sites (9, 10) is -109.151034664752 1419s Stats: nIt(DAVIDSON) = 9 1419s Energy at sites (8, 9) is -109.151034664753 1420s Stats: nIt(DAVIDSON) = 10 1420s Energy at sites (7, 8) is -109.151034664755 1422s Stats: nIt(DAVIDSON) = 15 1422s Energy at sites (6, 7) is -109.151034664758 1432s Stats: nIt(DAVIDSON) = 15 1432s Energy at sites (5, 6) is -109.151034664763 1439s Stats: nIt(DAVIDSON) = 9 1439s Energy at sites (4, 5) is -109.151034664763 1439s Stats: nIt(DAVIDSON) = 1 1439s Energy at sites (3, 4) is -109.151034664763 1439s Stats: nIt(DAVIDSON) = 1 1439s Energy at sites (2, 3) is -109.151034664763 1439s Stats: nIt(DAVIDSON) = 1 1439s Energy at sites (1, 2) is -109.151034664763 1439s ****************************************************************** 1439s *** Information on left sweep 0 of instruction 1: 1439s *** Elapsed wall time = 19.947368 seconds 1439s *** |--> S.join = 0.006417 seconds 1439s *** |--> S.solve = 18.900485 seconds 1439s *** |--> S.split = 0.040338 seconds 1439s *** |--> Tensor update = 0.994907 seconds 1439s *** |--> create = 0.069092 seconds 1439s *** |--> destroy = 0.005504 seconds 1439s *** |--> disk write = 0.211696 seconds 1439s *** |--> disk read = 0.050021 seconds 1439s *** |--> calc = 0.658404 seconds 1439s *** Disk write bandwidth = 89.5389974653365 MB/s 1439s *** Disk read bandwidth = 379.001280887808 MB/s 1439s *** Minimum energy = -109.151034664763 1439s *** Maximum discarded weight = 0 1439s ****************************************************************** 1439s Stats: nIt(DAVIDSON) = 1 1439s Energy at sites (0, 1) is -109.151034664763 1439s Stats: nIt(DAVIDSON) = 1 1439s Energy at sites (1, 2) is -109.151034664763 1439s Stats: nIt(DAVIDSON) = 1 1439s Energy at sites (2, 3) is -109.151034664763 1440s Stats: nIt(DAVIDSON) = 1 1440s Energy at sites (3, 4) is -109.151034664763 1440s Stats: nIt(DAVIDSON) = 1 1440s Energy at sites (4, 5) is -109.151034664763 1441s Stats: nIt(DAVIDSON) = 1 1441s Energy at sites (5, 6) is -109.151034664763 1442s Stats: nIt(DAVIDSON) = 1 1442s Energy at sites (6, 7) is -109.151034664763 1442s Stats: nIt(DAVIDSON) = 1 1442s Energy at sites (7, 8) is -109.151034664763 1442s Stats: nIt(DAVIDSON) = 1 1442s Energy at sites (8, 9) is -109.151034664763 1442s Stats: nIt(DAVIDSON) = 1 1442s Energy at sites (9, 10) is -109.151034664763 1442s ****************************************************************** 1442s *** Information on right sweep 0 of instruction 1: 1442s *** Elapsed wall time = 3.090293 seconds 1442s *** |--> S.join = 0.013088 seconds 1442s *** |--> S.solve = 1.848304 seconds 1442s *** |--> S.split = 0.027586 seconds 1442s *** |--> Tensor update = 1.196313 seconds 1442s *** |--> create = 0.071758 seconds 1442s *** |--> destroy = 0.019632 seconds 1442s *** |--> disk write = 0.288642 seconds 1442s *** |--> disk read = 0.07459 seconds 1442s *** |--> calc = 0.741472 seconds 1442s *** Disk write bandwidth = 65.680057203349 MB/s 1442s *** Disk read bandwidth = 254.123174787798 MB/s 1442s *** Minimum energy = -109.151034664763 1442s *** Maximum discarded weight = 0 1442s *** Energy difference with respect to previous leftright sweep = 1.53619339471334e-11 1442s ****************************************************************** 1442s *** Information on completed instruction 1: 1442s *** The reduced virtual dimension DSU(2) = 1000 1442s *** The total number of reduced MPS variables = 42088 1442s *** Minimum energy encountered during all instructions = -109.151034664763 1442s *** Minimum energy encountered during the last sweep = -109.151034664763 1442s *** Maximum discarded weight during the last sweep = 0 1442s ****************************************************************** 1442s ******************************************** 1442s *** 2-RDM and Correlations calculation *** 1442s ******************************************** 1444s N(N-1) = 90 1444s Double trace of DMRG 2-RDM = 90 1444s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 1444s NOON of irrep Ag = [ 1.98869660454212 , 1.97530844266315 , 0.00985101901670025 , 0.00479449839438259 ]. 1444s NOON of irrep B2g = [ 0.069768323138219 ]. 1444s NOON of irrep B3g = [ 0.0697683231368168 ]. 1444s NOON of irrep B1u = [ 1.977722562169 , 0.023310129782024 , 0.00722894183485794 , 0.00160659948505405 ]. 1444s NOON of irrep B2u = [ 1.93597227792005 ]. 1444s NOON of irrep B3u = [ 1.93597227791762 ]. 1445s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695785235 , 1.33488141748217 , 1.37923980293817 , 1.20569415810619 , 0.251426440782005 , 0.251426440776445 , 1.03706351504619 , 1.36923058152536 , 1.26780149244467 , 0.232057489485768 , 0.240142752202148 , 0.240142752209786 ]. 1445s Idistance(0) = 8.93895094399567 1445s Idistance(1) = 11.681513144425 1445s Idistance(2) = 19.8834148419663 1445s *************************************************** 1445s *** Timing information 2-RDM and Correlations *** 1445s *************************************************** 1445s *** Elapsed wall time = 2.855057 seconds 1445s *** |--> MPS gauge change = 0.015963 seconds 1445s *** |--> Diagram calc = 0.521211 seconds 1445s *** |--> Tensor update = 2.312073 seconds 1445s *** |--> create = 0.176636 seconds 1445s *** |--> destroy = 0.019271 seconds 1445s *** |--> disk write = 0.423902 seconds 1445s *** |--> disk read = 0.140836 seconds 1445s *** |--> calc = 1.550694 seconds 1445s *** Disk write bandwidth = 89.4946613660299 MB/s 1445s *** Disk read bandwidth = 269.369805606399 MB/s 1445s *************************************************** 1445s Info on DMRG::operators rm call to system: 0 1445s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128221159 1445s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 1445s DMRGSCF::augmentedHessianNR : Norm of the update = 0.022082124642683 1445s EdmistonRuedenberg::Optimize : Cost function at start = 7.45833036070382 1445s Cost function at stop = 7.92105453052681 1445s Gradient norm = 2.06700436931153e-15 after 8 iterations. 1445s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.559435844222914 1445s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844222914 1445s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 1445s 1445s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1445s Copyright (C) 2013-2021 Sebastian Wouters 1445s 1445s This program is free software; you can redistribute it and/or modify 1445s it under the terms of the GNU General Public License as published by 1445s the Free Software Foundation; either version 2 of the License, or 1445s (at your option) any later version. 1445s 1445s This program is distributed in the hope that it will be useful, 1445s but WITHOUT ANY WARRANTY; without even the implied warranty of 1445s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1445s GNU General Public License for more details. 1445s 1445s You should have received a copy of the GNU General Public License along 1445s with this program; if not, write to the Free Software Foundation, Inc., 1445s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1445s 1446s Stats: nIt(DAVIDSON) = 8 1446s Energy at sites (10, 11) is -101.089515496539 1447s Stats: nIt(DAVIDSON) = 9 1447s Energy at sites (9, 10) is -101.958860105092 1447s Stats: nIt(DAVIDSON) = 20 1447s Energy at sites (8, 9) is -103.769589518593 1447s Stats: nIt(DAVIDSON) = 14 1447s Energy at sites (7, 8) is -105.343500609211 1452s Stats: nIt(DAVIDSON) = 31 1452s Energy at sites (6, 7) is -107.502038996749 1478s Stats: nIt(DAVIDSON) = 36 1478s Energy at sites (5, 6) is -109.151037722869 1484s Stats: nIt(DAVIDSON) = 10 1484s Energy at sites (4, 5) is -109.151042624481 1485s Stats: nIt(DAVIDSON) = 1 1485s Energy at sites (3, 4) is -109.151042624481 1485s Stats: nIt(DAVIDSON) = 1 1485s Energy at sites (2, 3) is -109.151042624481 1485s Stats: nIt(DAVIDSON) = 1 1485s Energy at sites (1, 2) is -109.151042624481 1485s ****************************************************************** 1485s *** Information on left sweep 0 of instruction 0: 1485s *** Elapsed wall time = 38.543362 seconds 1485s *** |--> S.join = 0.00615 seconds 1485s *** |--> S.solve = 37.536558 seconds 1485s *** |--> S.split = 0.024606 seconds 1485s *** |--> Tensor update = 0.968947 seconds 1485s *** |--> create = 0.070053 seconds 1485s *** |--> destroy = 0.006891 seconds 1485s *** |--> disk write = 0.228044 seconds 1485s *** |--> disk read = 0.078367 seconds 1485s *** |--> calc = 0.585359 seconds 1485s *** Disk write bandwidth = 83.1201329893436 MB/s 1485s *** Disk read bandwidth = 241.913344536464 MB/s 1485s *** Minimum energy = -109.151042624481 1485s *** Maximum discarded weight = 0 1485s ****************************************************************** 1485s Stats: nIt(DAVIDSON) = 1 1485s Energy at sites (0, 1) is -109.151042624481 1485s Stats: nIt(DAVIDSON) = 1 1485s Energy at sites (1, 2) is -109.151042624481 1485s Stats: nIt(DAVIDSON) = 1 1485s Energy at sites (2, 3) is -109.151042624481 1485s Stats: nIt(DAVIDSON) = 1 1485s Energy at sites (3, 4) is -109.151042624481 1486s Stats: nIt(DAVIDSON) = 1 1486s Energy at sites (4, 5) is -109.151042624481 1487s Stats: nIt(DAVIDSON) = 1 1487s Energy at sites (5, 6) is -109.151042624481 1487s Stats: nIt(DAVIDSON) = 1 1487s Energy at sites (6, 7) is -109.151042624481 1488s Stats: nIt(DAVIDSON) = 1 1488s Energy at sites (7, 8) is -109.151042624481 1488s Stats: nIt(DAVIDSON) = 1 1488s Energy at sites (8, 9) is -109.151042624481 1488s Stats: nIt(DAVIDSON) = 1 1488s Energy at sites (9, 10) is -109.151042624481 1488s ****************************************************************** 1488s *** Information on right sweep 0 of instruction 0: 1488s *** Elapsed wall time = 2.696462 seconds 1488s *** |--> S.join = 0.006114 seconds 1488s *** |--> S.solve = 1.642497 seconds 1488s *** |--> S.split = 0.02449 seconds 1488s *** |--> Tensor update = 1.019919 seconds 1488s *** |--> create = 0.071673 seconds 1488s *** |--> destroy = 0.020072 seconds 1488s *** |--> disk write = 0.209454 seconds 1488s *** |--> disk read = 0.053918 seconds 1488s *** |--> calc = 0.664603 seconds 1488s *** Disk write bandwidth = 90.511630578977 MB/s 1488s *** Disk read bandwidth = 351.553240242996 MB/s 1488s *** Minimum energy = -109.151042624481 1488s *** Maximum discarded weight = 0 1488s *** Energy difference with respect to previous leftright sweep = 109.151042624481 1488s ****************************************************************** 1488s Stats: nIt(DAVIDSON) = 1 1488s Energy at sites (10, 11) is -109.151042624481 1488s Stats: nIt(DAVIDSON) = 1 1488s Energy at sites (9, 10) is -109.151042624481 1488s Stats: nIt(DAVIDSON) = 1 1488s Energy at sites (8, 9) is -109.151042624481 1488s Stats: nIt(DAVIDSON) = 1 1488s Energy at sites (7, 8) is -109.151042624481 1488s Stats: nIt(DAVIDSON) = 1 1488s Energy at sites (6, 7) is -109.151042624481 1489s Stats: nIt(DAVIDSON) = 1 1489s Energy at sites (5, 6) is -109.151042624481 1489s Stats: nIt(DAVIDSON) = 1 1489s Energy at sites (4, 5) is -109.151042624481 1490s Stats: nIt(DAVIDSON) = 1 1490s Energy at sites (3, 4) is -109.151042624481 1490s Stats: nIt(DAVIDSON) = 1 1490s Energy at sites (2, 3) is -109.151042624481 1490s Stats: nIt(DAVIDSON) = 1 1490s Energy at sites (1, 2) is -109.151042624481 1490s ****************************************************************** 1490s *** Information on left sweep 1 of instruction 0: 1490s *** Elapsed wall time = 2.708168 seconds 1490s *** |--> S.join = 0.006674 seconds 1490s *** |--> S.solve = 1.748244 seconds 1490s *** |--> S.split = 0.02571 seconds 1490s *** |--> Tensor update = 0.924081 seconds 1490s *** |--> create = 0.068573 seconds 1490s *** |--> destroy = 0.012643 seconds 1490s *** |--> disk write = 0.205645 seconds 1490s *** |--> disk read = 0.059774 seconds 1490s *** |--> calc = 0.576891 seconds 1490s *** Disk write bandwidth = 92.1736371291394 MB/s 1490s *** Disk read bandwidth = 317.161693567254 MB/s 1490s *** Minimum energy = -109.151042624481 1490s *** Maximum discarded weight = 0 1490s ****************************************************************** 1490s Stats: nIt(DAVIDSON) = 1 1490s Energy at sites (0, 1) is -109.151042624481 1490s Stats: nIt(DAVIDSON) = 1 1490s Energy at sites (1, 2) is -109.151042624481 1491s Stats: nIt(DAVIDSON) = 1 1491s Energy at sites (2, 3) is -109.151042624481 1491s Stats: nIt(DAVIDSON) = 1 1491s Energy at sites (3, 4) is -109.151042624481 1491s Stats: nIt(DAVIDSON) = 1 1491s Energy at sites (4, 5) is -109.151042624481 1492s Stats: nIt(DAVIDSON) = 1 1492s Energy at sites (5, 6) is -109.151042624481 1493s Stats: nIt(DAVIDSON) = 1 1493s Energy at sites (6, 7) is -109.151042624481 1493s Stats: nIt(DAVIDSON) = 1 1493s Energy at sites (7, 8) is -109.151042624481 1493s Stats: nIt(DAVIDSON) = 1 1493s Energy at sites (8, 9) is -109.151042624481 1493s Stats: nIt(DAVIDSON) = 1 1493s Energy at sites (9, 10) is -109.151042624481 1493s ****************************************************************** 1493s *** Information on right sweep 1 of instruction 0: 1493s *** Elapsed wall time = 2.715542 seconds 1493s *** |--> S.join = 0.006297 seconds 1493s *** |--> S.solve = 1.684214 seconds 1493s *** |--> S.split = 0.024684 seconds 1493s *** |--> Tensor update = 0.997315 seconds 1493s *** |--> create = 0.080539 seconds 1493s *** |--> destroy = 0.006318 seconds 1493s *** |--> disk write = 0.19786 seconds 1493s *** |--> disk read = 0.0525450000000001 seconds 1493s *** |--> calc = 0.659839 seconds 1493s *** Disk write bandwidth = 95.8153394889774 MB/s 1493s *** Disk read bandwidth = 360.739320723606 MB/s 1493s *** Minimum energy = -109.151042624481 1493s *** Maximum discarded weight = 0 1493s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 1493s ****************************************************************** 1493s *** Information on completed instruction 0: 1493s *** The reduced virtual dimension DSU(2) = 500 1493s *** The total number of reduced MPS variables = 42088 1493s *** Minimum energy encountered during all instructions = -109.151042624481 1493s *** Minimum energy encountered during the last sweep = -109.151042624481 1493s *** Maximum discarded weight during the last sweep = 0 1493s ****************************************************************** 1493s Stats: nIt(DAVIDSON) = 6 1493s Energy at sites (10, 11) is -109.151042624485 1493s Stats: nIt(DAVIDSON) = 8 1493s Energy at sites (9, 10) is -109.151042624491 1493s Stats: nIt(DAVIDSON) = 9 1493s Energy at sites (8, 9) is -109.151042624492 1494s Stats: nIt(DAVIDSON) = 11 1494s Energy at sites (7, 8) is -109.151042624493 1496s Stats: nIt(DAVIDSON) = 15 1496s Energy at sites (6, 7) is -109.151042624495 1507s Stats: nIt(DAVIDSON) = 16 1507s Energy at sites (5, 6) is -109.1510426245 1512s Stats: nIt(DAVIDSON) = 9 1512s Energy at sites (4, 5) is -109.151042624501 1513s Stats: nIt(DAVIDSON) = 1 1513s Energy at sites (3, 4) is -109.151042624501 1513s Stats: nIt(DAVIDSON) = 1 1513s Energy at sites (2, 3) is -109.151042624501 1513s Stats: nIt(DAVIDSON) = 1 1513s Energy at sites (1, 2) is -109.151042624501 1513s ****************************************************************** 1513s *** Information on left sweep 0 of instruction 1: 1513s *** Elapsed wall time = 20.138861 seconds 1513s *** |--> S.join = 0.007784 seconds 1513s *** |--> S.solve = 19.226991 seconds 1513s *** |--> S.split = 0.024381 seconds 1513s *** |--> Tensor update = 0.87538 seconds 1513s *** |--> create = 0.069334 seconds 1513s *** |--> destroy = 0.005037 seconds 1513s *** |--> disk write = 0.185811 seconds 1513s *** |--> disk read = 0.053996 seconds 1513s *** |--> calc = 0.561006 seconds 1513s *** Disk write bandwidth = 102.012515983563 MB/s 1513s *** Disk read bandwidth = 351.100508765262 MB/s 1513s *** Minimum energy = -109.151042624501 1513s *** Maximum discarded weight = 0 1513s ****************************************************************** 1513s Stats: nIt(DAVIDSON) = 1 1513s Energy at sites (0, 1) is -109.151042624501 1513s Stats: nIt(DAVIDSON) = 1 1513s Energy at sites (1, 2) is -109.151042624501 1513s Stats: nIt(DAVIDSON) = 1 1513s Energy at sites (2, 3) is -109.151042624501 1514s Stats: nIt(DAVIDSON) = 1 1514s Energy at sites (3, 4) is -109.151042624501 1514s Stats: nIt(DAVIDSON) = 1 1514s Energy at sites (4, 5) is -109.151042624501 1515s Stats: nIt(DAVIDSON) = 1 1515s Energy at sites (5, 6) is -109.151042624501 1516s Stats: nIt(DAVIDSON) = 1 1516s Energy at sites (6, 7) is -109.151042624501 1516s Stats: nIt(DAVIDSON) = 1 1516s Energy at sites (7, 8) is -109.151042624501 1516s Stats: nIt(DAVIDSON) = 1 1516s Energy at sites (8, 9) is -109.151042624501 1516s Stats: nIt(DAVIDSON) = 1 1516s Energy at sites (9, 10) is -109.151042624501 1516s ****************************************************************** 1516s *** Information on right sweep 0 of instruction 1: 1516s *** Elapsed wall time = 2.722361 seconds 1516s *** |--> S.join = 0.006152 seconds 1516s *** |--> S.solve = 1.700079 seconds 1516s *** |--> S.split = 0.024993 seconds 1516s *** |--> Tensor update = 0.98558 seconds 1516s *** |--> create = 0.069576 seconds 1516s *** |--> destroy = 0.009784 seconds 1516s *** |--> disk write = 0.180415 seconds 1516s *** |--> disk read = 0.054434 seconds 1516s *** |--> calc = 0.671177 seconds 1516s *** Disk write bandwidth = 105.08008242823 MB/s 1516s *** Disk read bandwidth = 348.220737175697 MB/s 1516s *** Minimum energy = -109.151042624501 1516s *** Maximum discarded weight = 0 1516s *** Energy difference with respect to previous leftright sweep = 1.94830818145419e-11 1516s ****************************************************************** 1516s *** Information on completed instruction 1: 1516s *** The reduced virtual dimension DSU(2) = 1000 1516s *** The total number of reduced MPS variables = 42088 1516s *** Minimum energy encountered during all instructions = -109.151042624501 1516s *** Minimum energy encountered during the last sweep = -109.151042624501 1516s *** Maximum discarded weight during the last sweep = 0 1516s ****************************************************************** 1516s ******************************************** 1516s *** 2-RDM and Correlations calculation *** 1516s ******************************************** 1517s N(N-1) = 90 1517s Double trace of DMRG 2-RDM = 90.0000000000001 1517s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 1517s NOON of irrep Ag = [ 1.98870782892871 , 1.97534498486317 , 0.00984781956450881 , 0.00473493288692101 ]. 1517s NOON of irrep B2g = [ 0.0697543096217167 ]. 1517s NOON of irrep B3g = [ 0.0697543096213109 ]. 1517s NOON of irrep B1u = [ 1.97775023117613 , 0.0233165020520298 , 0.00721349789187904 , 0.00160000350592351 ]. 1517s NOON of irrep B2u = [ 1.93598778994437 ]. 1517s NOON of irrep B3u = [ 1.93598778994335 ]. 1519s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629740027 , 1.33875975828552 , 1.37979266035915 , 1.20424666010517 , 0.251370268451193 , 0.25137026844833 , 1.04227641950337 , 1.36623151241572 , 1.27402408072818 , 0.225833725190183 , 0.2400834577326 , 0.240083457736651 ]. 1519s Idistance(0) = 8.93656918206581 1519s Idistance(1) = 11.6738749221159 1519s Idistance(2) = 19.8484496651719 1519s *************************************************** 1519s *** Timing information 2-RDM and Correlations *** 1519s *************************************************** 1519s *** Elapsed wall time = 2.949539 seconds 1519s *** |--> MPS gauge change = 0.016766 seconds 1519s *** |--> Diagram calc = 0.51404 seconds 1519s *** |--> Tensor update = 2.413556 seconds 1519s *** |--> create = 0.173116 seconds 1519s *** |--> destroy = 0.016051 seconds 1519s *** |--> disk write = 0.464325 seconds 1519s *** |--> disk read = 0.175827 seconds 1519s *** |--> calc = 1.583441 seconds 1519s *** Disk write bandwidth = 81.7034748126481 MB/s 1519s *** Disk read bandwidth = 215.763028103663 MB/s 1519s *************************************************** 1519s Info on DMRG::operators rm call to system: 0 1519s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431800576418 1519s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 1519s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331990067869 1519s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 1519s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 6.0310702010959e-13 1519s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 1519s 1519s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1519s Copyright (C) 2013-2021 Sebastian Wouters 1519s 1519s This program is free software; you can redistribute it and/or modify 1519s it under the terms of the GNU General Public License as published by 1519s the Free Software Foundation; either version 2 of the License, or 1519s (at your option) any later version. 1519s 1519s This program is distributed in the hope that it will be useful, 1519s but WITHOUT ANY WARRANTY; without even the implied warranty of 1519s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1519s GNU General Public License for more details. 1519s 1519s You should have received a copy of the GNU General Public License along 1519s with this program; if not, write to the Free Software Foundation, Inc., 1519s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1519s 1520s Stats: nIt(DAVIDSON) = 8 1520s Energy at sites (10, 11) is -101.610125728187 1520s Stats: nIt(DAVIDSON) = 10 1520s Energy at sites (9, 10) is -101.967421210602 1520s Stats: nIt(DAVIDSON) = 19 1520s Energy at sites (8, 9) is -102.909949542013 1521s Stats: nIt(DAVIDSON) = 18 1521s Energy at sites (7, 8) is -105.175639951829 1525s Stats: nIt(DAVIDSON) = 30 1525s Energy at sites (6, 7) is -107.426066803324 1549s Stats: nIt(DAVIDSON) = 36 1549s Energy at sites (5, 6) is -109.151035730254 1554s Stats: nIt(DAVIDSON) = 10 1554s Energy at sites (4, 5) is -109.151043410422 1554s Stats: nIt(DAVIDSON) = 1 1554s Energy at sites (3, 4) is -109.151043410423 1555s Stats: nIt(DAVIDSON) = 1 1555s Energy at sites (2, 3) is -109.151043410422 1555s Stats: nIt(DAVIDSON) = 1 1555s Energy at sites (1, 2) is -109.151043410422 1555s ****************************************************************** 1555s *** Information on left sweep 0 of instruction 0: 1555s *** Elapsed wall time = 34.755497 seconds 1555s *** |--> S.join = 0.006184 seconds 1555s *** |--> S.solve = 33.87652 seconds 1555s *** |--> S.split = 0.024203 seconds 1555s *** |--> Tensor update = 0.845165 seconds 1555s *** |--> create = 0.070965 seconds 1555s *** |--> destroy = 0.004936 seconds 1555s *** |--> disk write = 0.170927 seconds 1555s *** |--> disk read = 0.049304 seconds 1555s *** |--> calc = 0.548852 seconds 1555s *** Disk write bandwidth = 110.895573007318 MB/s 1555s *** Disk read bandwidth = 384.51288072548 MB/s 1555s *** Minimum energy = -109.151043410423 1555s *** Maximum discarded weight = 0 1555s ****************************************************************** 1555s Stats: nIt(DAVIDSON) = 1 1555s Energy at sites (0, 1) is -109.151043410422 1555s Stats: nIt(DAVIDSON) = 1 1555s Energy at sites (1, 2) is -109.151043410422 1555s Stats: nIt(DAVIDSON) = 1 1555s Energy at sites (2, 3) is -109.151043410422 1555s Stats: nIt(DAVIDSON) = 1 1555s Energy at sites (3, 4) is -109.151043410422 1556s Stats: nIt(DAVIDSON) = 1 1556s Energy at sites (4, 5) is -109.151043410422 1556s Stats: nIt(DAVIDSON) = 1 1556s Energy at sites (5, 6) is -109.151043410422 1557s Stats: nIt(DAVIDSON) = 1 1557s Energy at sites (6, 7) is -109.151043410422 1557s Stats: nIt(DAVIDSON) = 1 1557s Energy at sites (7, 8) is -109.151043410422 1557s Stats: nIt(DAVIDSON) = 1 1557s Energy at sites (8, 9) is -109.151043410422 1557s Stats: nIt(DAVIDSON) = 1 1557s Energy at sites (9, 10) is -109.151043410422 1557s ****************************************************************** 1557s *** Information on right sweep 0 of instruction 0: 1557s *** Elapsed wall time = 2.592852 seconds 1557s *** |--> S.join = 0.00619 seconds 1557s *** |--> S.solve = 1.591134 seconds 1557s *** |--> S.split = 0.024444 seconds 1557s *** |--> Tensor update = 0.967896 seconds 1557s *** |--> create = 0.083965 seconds 1557s *** |--> destroy = 0.005574 seconds 1557s *** |--> disk write = 0.181318 seconds 1557s *** |--> disk read = 0.050205 seconds 1557s *** |--> calc = 0.646652 seconds 1557s *** Disk write bandwidth = 104.556762545853 MB/s 1557s *** Disk read bandwidth = 377.552984910305 MB/s 1557s *** Minimum energy = -109.151043410422 1557s *** Maximum discarded weight = 0 1557s *** Energy difference with respect to previous leftright sweep = 109.151043410422 1557s ****************************************************************** 1557s Stats: nIt(DAVIDSON) = 1 1557s Energy at sites (10, 11) is -109.151043410422 1557s Stats: nIt(DAVIDSON) = 1 1557s Energy at sites (9, 10) is -109.151043410422 1557s Stats: nIt(DAVIDSON) = 1 1557s Energy at sites (8, 9) is -109.151043410422 1557s Stats: nIt(DAVIDSON) = 1 1557s Energy at sites (7, 8) is -109.151043410422 1558s Stats: nIt(DAVIDSON) = 1 1558s Energy at sites (6, 7) is -109.151043410422 1558s Stats: nIt(DAVIDSON) = 1 1558s Energy at sites (5, 6) is -109.151043410422 1559s Stats: nIt(DAVIDSON) = 1 1559s Energy at sites (4, 5) is -109.151043410422 1560s Stats: nIt(DAVIDSON) = 1 1560s Energy at sites (3, 4) is -109.151043410422 1560s Stats: nIt(DAVIDSON) = 1 1560s Energy at sites (2, 3) is -109.151043410422 1560s Stats: nIt(DAVIDSON) = 1 1560s Energy at sites (1, 2) is -109.151043410422 1560s ****************************************************************** 1560s *** Information on left sweep 1 of instruction 0: 1560s *** Elapsed wall time = 2.662907 seconds 1560s *** |--> S.join = 0.025986 seconds 1560s *** |--> S.solve = 1.649023 seconds 1560s *** |--> S.split = 0.025023 seconds 1560s *** |--> Tensor update = 0.95952 seconds 1560s *** |--> create = 0.074185 seconds 1560s *** |--> destroy = 0.012266 seconds 1560s *** |--> disk write = 0.233419 seconds 1560s *** |--> disk read = 0.053431 seconds 1560s *** |--> calc = 0.586002 seconds 1560s *** Disk write bandwidth = 81.2061040764543 MB/s 1560s *** Disk read bandwidth = 354.813180949057 MB/s 1560s *** Minimum energy = -109.151043410422 1560s *** Maximum discarded weight = 0 1560s ****************************************************************** 1560s Stats: nIt(DAVIDSON) = 1 1560s Energy at sites (0, 1) is -109.151043410422 1560s Stats: nIt(DAVIDSON) = 1 1560s Energy at sites (1, 2) is -109.151043410422 1560s Stats: nIt(DAVIDSON) = 1 1560s Energy at sites (2, 3) is -109.151043410422 1560s Stats: nIt(DAVIDSON) = 1 1560s Energy at sites (3, 4) is -109.151043410422 1561s Stats: nIt(DAVIDSON) = 1 1561s Energy at sites (4, 5) is -109.151043410422 1562s Stats: nIt(DAVIDSON) = 1 1562s Energy at sites (5, 6) is -109.151043410422 1562s Stats: nIt(DAVIDSON) = 1 1562s Energy at sites (6, 7) is -109.151043410422 1563s Stats: nIt(DAVIDSON) = 1 1563s Energy at sites (7, 8) is -109.151043410422 1563s Stats: nIt(DAVIDSON) = 1 1563s Energy at sites (8, 9) is -109.151043410422 1563s Stats: nIt(DAVIDSON) = 1 1563s Energy at sites (9, 10) is -109.151043410422 1563s ****************************************************************** 1563s *** Information on right sweep 1 of instruction 0: 1563s *** Elapsed wall time = 2.664021 seconds 1563s *** |--> S.join = 0.00629 seconds 1563s *** |--> S.solve = 1.628166 seconds 1563s *** |--> S.split = 0.025473 seconds 1563s *** |--> Tensor update = 0.999709 seconds 1563s *** |--> create = 0.06918 seconds 1563s *** |--> destroy = 0.016369 seconds 1563s *** |--> disk write = 0.183697 seconds 1563s *** |--> disk read = 0.053101 seconds 1563s *** |--> calc = 0.67715 seconds 1563s *** Disk write bandwidth = 103.202681977872 MB/s 1563s *** Disk read bandwidth = 356.962159044498 MB/s 1563s *** Minimum energy = -109.151043410422 1563s *** Maximum discarded weight = 0 1563s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 1563s ****************************************************************** 1563s *** Information on completed instruction 0: 1563s *** The reduced virtual dimension DSU(2) = 500 1563s *** The total number of reduced MPS variables = 42088 1563s *** Minimum energy encountered during all instructions = -109.151043410423 1563s *** Minimum energy encountered during the last sweep = -109.151043410422 1563s *** Maximum discarded weight during the last sweep = 0 1563s ****************************************************************** 1563s Stats: nIt(DAVIDSON) = 6 1563s Energy at sites (10, 11) is -109.151043410427 1563s Stats: nIt(DAVIDSON) = 9 1563s Energy at sites (9, 10) is -109.151043410434 1563s Stats: nIt(DAVIDSON) = 9 1563s Energy at sites (8, 9) is -109.151043410436 1563s Stats: nIt(DAVIDSON) = 10 1563s Energy at sites (7, 8) is -109.151043410437 1565s Stats: nIt(DAVIDSON) = 14 1565s Energy at sites (6, 7) is -109.15104341044 1575s Stats: nIt(DAVIDSON) = 15 1575s Energy at sites (5, 6) is -109.151043410446 1580s Stats: nIt(DAVIDSON) = 9 1580s Energy at sites (4, 5) is -109.151043410446 1580s Stats: nIt(DAVIDSON) = 1 1580s Energy at sites (3, 4) is -109.151043410446 1580s Stats: nIt(DAVIDSON) = 1 1580s Energy at sites (2, 3) is -109.151043410447 1581s Stats: nIt(DAVIDSON) = 1 1581s Energy at sites (1, 2) is -109.151043410447 1581s ****************************************************************** 1581s *** Information on left sweep 0 of instruction 1: 1581s *** Elapsed wall time = 17.887604 seconds 1581s *** |--> S.join = 0.006466 seconds 1581s *** |--> S.solve = 16.985297 seconds 1581s *** |--> S.split = 0.023643 seconds 1581s *** |--> Tensor update = 0.868447 seconds 1581s *** |--> create = 0.064251 seconds 1581s *** |--> destroy = 0.005971 seconds 1581s *** |--> disk write = 0.176486 seconds 1581s *** |--> disk read = 0.063179 seconds 1581s *** |--> calc = 0.558361 seconds 1581s *** Disk write bandwidth = 107.402556618779 MB/s 1581s *** Disk read bandwidth = 300.068425763134 MB/s 1581s *** Minimum energy = -109.151043410447 1581s *** Maximum discarded weight = 0 1581s ****************************************************************** 1581s Stats: nIt(DAVIDSON) = 1 1581s Energy at sites (0, 1) is -109.151043410447 1581s Stats: nIt(DAVIDSON) = 1 1581s Energy at sites (1, 2) is -109.151043410447 1581s Stats: nIt(DAVIDSON) = 1 1581s Energy at sites (2, 3) is -109.151043410447 1581s Stats: nIt(DAVIDSON) = 1 1581s Energy at sites (3, 4) is -109.151043410446 1581s Stats: nIt(DAVIDSON) = 1 1581s Energy at sites (4, 5) is -109.151043410446 1582s Stats: nIt(DAVIDSON) = 1 1582s Energy at sites (5, 6) is -109.151043410447 1583s Stats: nIt(DAVIDSON) = 1 1583s Energy at sites (6, 7) is -109.151043410447 1583s Stats: nIt(DAVIDSON) = 1 1583s Energy at sites (7, 8) is -109.151043410447 1583s Stats: nIt(DAVIDSON) = 1 1583s Energy at sites (8, 9) is -109.151043410447 1583s Stats: nIt(DAVIDSON) = 1 1583s Energy at sites (9, 10) is -109.151043410447 1583s ****************************************************************** 1583s *** Information on right sweep 0 of instruction 1: 1583s *** Elapsed wall time = 2.708649 seconds 1583s *** |--> S.join = 0.00703900000000005 seconds 1583s *** |--> S.solve = 1.693307 seconds 1583s *** |--> S.split = 0.025216 seconds 1583s *** |--> Tensor update = 0.979033 seconds 1583s *** |--> create = 0.066668 seconds 1583s *** |--> destroy = 0.006023 seconds 1583s *** |--> disk write = 0.182399 seconds 1583s *** |--> disk read = 0.061411 seconds 1583s *** |--> calc = 0.66233 seconds 1583s *** Disk write bandwidth = 103.937099826693 MB/s 1583s *** Disk read bandwidth = 308.658833228931 MB/s 1583s *** Minimum energy = -109.151043410447 1583s *** Maximum discarded weight = 0 1583s *** Energy difference with respect to previous leftright sweep = 2.4201085579989e-11 1583s ****************************************************************** 1583s *** Information on completed instruction 1: 1583s *** The reduced virtual dimension DSU(2) = 1000 1583s *** The total number of reduced MPS variables = 42088 1583s *** Minimum energy encountered during all instructions = -109.151043410447 1583s *** Minimum energy encountered during the last sweep = -109.151043410447 1583s *** Maximum discarded weight during the last sweep = 0 1583s ****************************************************************** 1583s ******************************************** 1583s *** 2-RDM and Correlations calculation *** 1583s ******************************************** 1585s N(N-1) = 90 1585s Double trace of DMRG 2-RDM = 90.0000000000002 1585s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 1585s NOON of irrep Ag = [ 1.98870993934621 , 1.97535639881496 , 0.00984658522987447 , 0.00471479202185363 ]. 1585s NOON of irrep B2g = [ 0.069752337392732 ]. 1585s NOON of irrep B3g = [ 0.0697523373917705 ]. 1585s NOON of irrep B1u = [ 1.97775815302068 , 0.0233194557795192 , 0.00720915368197136 , 0.00159949148609058 ]. 1585s NOON of irrep B2u = [ 1.93599067791777 ]. 1585s NOON of irrep B3u = [ 1.93599067791658 ]. 1586s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252969877 , 1.33875135445366 , 1.37978878236119 , 1.20422722449654 , 0.251359552853039 , 0.251359552849777 , 1.04224606515958 , 1.3662347865146 , 1.27403575332962 , 0.225831231514954 , 0.240070983613793 , 0.240070983617537 ]. 1586s Idistance(0) = 8.9365928053041 1586s Idistance(1) = 11.6738882244091 1586s Idistance(2) = 19.8479652325965 1586s *************************************************** 1586s *** Timing information 2-RDM and Correlations *** 1586s *************************************************** 1586s *** Elapsed wall time = 2.636279 seconds 1586s *** |--> MPS gauge change = 0.016956 seconds 1586s *** |--> Diagram calc = 0.504852 seconds 1586s *** |--> Tensor update = 2.109675 seconds 1586s *** |--> create = 0.192185 seconds 1586s *** |--> destroy = 0.0153 seconds 1586s *** |--> disk write = 0.375392 seconds 1586s *** |--> disk read = 0.125052 seconds 1586s *** |--> calc = 1.400908 seconds 1586s *** Disk write bandwidth = 101.059601542875 MB/s 1586s *** Disk read bandwidth = 303.369525816323 MB/s 1586s *************************************************** 1586s Info on DMRG::operators rm call to system: 0 1586s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352547158589 1586s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 1586s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967181833 1586s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 1586s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.39793529525211e-13 1586s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46250540208677 -0.462505402086771 1586s 1586s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1586s Copyright (C) 2013-2021 Sebastian Wouters 1586s 1586s This program is free software; you can redistribute it and/or modify 1586s it under the terms of the GNU General Public License as published by 1586s the Free Software Foundation; either version 2 of the License, or 1586s (at your option) any later version. 1586s 1586s This program is distributed in the hope that it will be useful, 1586s but WITHOUT ANY WARRANTY; without even the implied warranty of 1586s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1586s GNU General Public License for more details. 1586s 1586s You should have received a copy of the GNU General Public License along 1586s with this program; if not, write to the Free Software Foundation, Inc., 1586s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1586s 1587s Stats: nIt(DAVIDSON) = 7 1587s Energy at sites (10, 11) is -100.698962962225 1587s Stats: nIt(DAVIDSON) = 17 1587s Energy at sites (9, 10) is -101.266019563179 1587s Stats: nIt(DAVIDSON) = 18 1587s Energy at sites (8, 9) is -102.919303369485 1587s Stats: nIt(DAVIDSON) = 19 1587s Energy at sites (7, 8) is -105.604201728958 1591s Stats: nIt(DAVIDSON) = 27 1591s Energy at sites (6, 7) is -107.466883737904 1612s Stats: nIt(DAVIDSON) = 32 1612s Energy at sites (5, 6) is -109.151034171851 1617s Stats: nIt(DAVIDSON) = 11 1617s Energy at sites (4, 5) is -109.151043507911 1618s Stats: nIt(DAVIDSON) = 1 1618s Energy at sites (3, 4) is -109.151043507911 1618s Stats: nIt(DAVIDSON) = 1 1618s Energy at sites (2, 3) is -109.151043507911 1618s Stats: nIt(DAVIDSON) = 1 1618s Energy at sites (1, 2) is -109.151043507911 1618s ****************************************************************** 1618s *** Information on left sweep 0 of instruction 0: 1618s *** Elapsed wall time = 31.485982 seconds 1618s *** |--> S.join = 0.005953 seconds 1618s *** |--> S.solve = 30.590798 seconds 1618s *** |--> S.split = 0.023118 seconds 1618s *** |--> Tensor update = 0.863063 seconds 1618s *** |--> create = 0.063034 seconds 1618s *** |--> destroy = 0.00476 seconds 1618s *** |--> disk write = 0.169994 seconds 1618s *** |--> disk read = 0.046004 seconds 1618s *** |--> calc = 0.579113 seconds 1618s *** Disk write bandwidth = 111.504215486558 MB/s 1618s *** Disk read bandwidth = 412.095101975677 MB/s 1618s *** Minimum energy = -109.151043507911 1618s *** Maximum discarded weight = 0 1618s ****************************************************************** 1618s Stats: nIt(DAVIDSON) = 1 1618s Energy at sites (0, 1) is -109.151043507911 1618s Stats: nIt(DAVIDSON) = 1 1618s Energy at sites (1, 2) is -109.151043507911 1618s Stats: nIt(DAVIDSON) = 1 1618s Energy at sites (2, 3) is -109.151043507911 1619s Stats: nIt(DAVIDSON) = 1 1619s Energy at sites (3, 4) is -109.151043507911 1619s Stats: nIt(DAVIDSON) = 1 1619s Energy at sites (4, 5) is -109.151043507911 1620s Stats: nIt(DAVIDSON) = 1 1620s Energy at sites (5, 6) is -109.151043507911 1620s Stats: nIt(DAVIDSON) = 1 1620s Energy at sites (6, 7) is -109.151043507911 1621s Stats: nIt(DAVIDSON) = 1 1621s Energy at sites (7, 8) is -109.151043507911 1621s Stats: nIt(DAVIDSON) = 1 1621s Energy at sites (8, 9) is -109.151043507911 1621s Stats: nIt(DAVIDSON) = 1 1621s Energy at sites (9, 10) is -109.151043507911 1621s ****************************************************************** 1621s *** Information on right sweep 0 of instruction 0: 1621s *** Elapsed wall time = 2.513609 seconds 1621s *** |--> S.join = 0.006549 seconds 1621s *** |--> S.solve = 1.566486 seconds 1621s *** |--> S.split = 0.023239 seconds 1621s *** |--> Tensor update = 0.91458 seconds 1621s *** |--> create = 0.06865 seconds 1621s *** |--> destroy = 0.004582 seconds 1621s *** |--> disk write = 0.158427 seconds 1621s *** |--> disk read = 0.04979 seconds 1621s *** |--> calc = 0.632975 seconds 1621s *** Disk write bandwidth = 119.664091798046 MB/s 1621s *** Disk read bandwidth = 380.69989169355 MB/s 1621s *** Minimum energy = -109.151043507911 1621s *** Maximum discarded weight = 0 1621s *** Energy difference with respect to previous leftright sweep = 109.151043507911 1621s ****************************************************************** 1621s Stats: nIt(DAVIDSON) = 1 1621s Energy at sites (10, 11) is -109.151043507911 1621s Stats: nIt(DAVIDSON) = 1 1621s Energy at sites (9, 10) is -109.151043507911 1621s Stats: nIt(DAVIDSON) = 1 1621s Energy at sites (8, 9) is -109.151043507911 1621s Stats: nIt(DAVIDSON) = 1 1621s Energy at sites (7, 8) is -109.151043507911 1621s Stats: nIt(DAVIDSON) = 1 1621s Energy at sites (6, 7) is -109.151043507911 1622s Stats: nIt(DAVIDSON) = 1 1622s Energy at sites (5, 6) is -109.151043507911 1622s Stats: nIt(DAVIDSON) = 1 1622s Energy at sites (4, 5) is -109.151043507911 1623s Stats: nIt(DAVIDSON) = 1 1623s Energy at sites (3, 4) is -109.151043507911 1623s Stats: nIt(DAVIDSON) = 1 1623s Energy at sites (2, 3) is -109.151043507911 1623s Stats: nIt(DAVIDSON) = 1 1623s Energy at sites (1, 2) is -109.151043507911 1623s ****************************************************************** 1623s *** Information on left sweep 1 of instruction 0: 1623s *** Elapsed wall time = 2.362637 seconds 1623s *** |--> S.join = 0.006635 seconds 1623s *** |--> S.solve = 1.514304 seconds 1623s *** |--> S.split = 0.023506 seconds 1623s *** |--> Tensor update = 0.815279 seconds 1623s *** |--> create = 0.067578 seconds 1623s *** |--> destroy = 0.00454 seconds 1623s *** |--> disk write = 0.154784 seconds 1623s *** |--> disk read = 0.04462 seconds 1623s *** |--> calc = 0.543622 seconds 1623s *** Disk write bandwidth = 122.461285452126 MB/s 1623s *** Disk read bandwidth = 424.877253950898 MB/s 1623s *** Minimum energy = -109.151043507911 1623s *** Maximum discarded weight = 0 1623s ****************************************************************** 1623s Stats: nIt(DAVIDSON) = 1 1623s Energy at sites (0, 1) is -109.151043507911 1623s Stats: nIt(DAVIDSON) = 1 1623s Energy at sites (1, 2) is -109.151043507911 1623s Stats: nIt(DAVIDSON) = 1 1623s Energy at sites (2, 3) is -109.151043507911 1623s Stats: nIt(DAVIDSON) = 1 1623s Energy at sites (3, 4) is -109.151043507911 1624s Stats: nIt(DAVIDSON) = 1 1624s Energy at sites (4, 5) is -109.151043507911 1625s Stats: nIt(DAVIDSON) = 1 1625s Energy at sites (5, 6) is -109.151043507911 1625s Stats: nIt(DAVIDSON) = 1 1625s Energy at sites (6, 7) is -109.151043507911 1626s Stats: nIt(DAVIDSON) = 1 1626s Energy at sites (7, 8) is -109.151043507911 1626s Stats: nIt(DAVIDSON) = 1 1626s Energy at sites (8, 9) is -109.151043507911 1626s Stats: nIt(DAVIDSON) = 1 1626s Energy at sites (9, 10) is -109.151043507911 1626s ****************************************************************** 1626s *** Information on right sweep 1 of instruction 0: 1626s *** Elapsed wall time = 2.510674 seconds 1626s *** |--> S.join = 0.006618 seconds 1626s *** |--> S.solve = 1.535166 seconds 1626s *** |--> S.split = 0.031664 seconds 1626s *** |--> Tensor update = 0.934489 seconds 1626s *** |--> create = 0.072531 seconds 1626s *** |--> destroy = 0.005339 seconds 1626s *** |--> disk write = 0.162508 seconds 1626s *** |--> disk read = 0.043883 seconds 1626s *** |--> calc = 0.650075 seconds 1626s *** Disk write bandwidth = 116.659014148775 MB/s 1626s *** Disk read bandwidth = 431.945117868466 MB/s 1626s *** Minimum energy = -109.151043507911 1626s *** Maximum discarded weight = 0 1626s *** Energy difference with respect to previous leftright sweep = 0 1626s ****************************************************************** 1626s *** Information on completed instruction 0: 1626s *** The reduced virtual dimension DSU(2) = 500 1626s *** The total number of reduced MPS variables = 42088 1626s *** Minimum energy encountered during all instructions = -109.151043507911 1626s *** Minimum energy encountered during the last sweep = -109.151043507911 1626s *** Maximum discarded weight during the last sweep = 0 1626s ****************************************************************** 1626s Stats: nIt(DAVIDSON) = 6 1626s Energy at sites (10, 11) is -109.151043507915 1626s Stats: nIt(DAVIDSON) = 8 1626s Energy at sites (9, 10) is -109.151043507918 1626s Stats: nIt(DAVIDSON) = 9 1626s Energy at sites (8, 9) is -109.151043507919 1626s Stats: nIt(DAVIDSON) = 10 1626s Energy at sites (7, 8) is -109.15104350792 1628s Stats: nIt(DAVIDSON) = 15 1628s Energy at sites (6, 7) is -109.151043507923 1638s Stats: nIt(DAVIDSON) = 16 1638s Energy at sites (5, 6) is -109.151043507927 1643s Stats: nIt(DAVIDSON) = 9 1643s Energy at sites (4, 5) is -109.151043507927 1643s Stats: nIt(DAVIDSON) = 1 1643s Energy at sites (3, 4) is -109.151043507927 1644s Stats: nIt(DAVIDSON) = 1 1644s Energy at sites (2, 3) is -109.151043507927 1644s Stats: nIt(DAVIDSON) = 1 1644s Energy at sites (1, 2) is -109.151043507927 1644s ****************************************************************** 1644s *** Information on left sweep 0 of instruction 1: 1644s *** Elapsed wall time = 17.99811 seconds 1644s *** |--> S.join = 0.006505 seconds 1644s *** |--> S.solve = 17.123579 seconds 1644s *** |--> S.split = 0.022946 seconds 1644s *** |--> Tensor update = 0.842017 seconds 1644s *** |--> create = 0.062898 seconds 1644s *** |--> destroy = 0.005095 seconds 1644s *** |--> disk write = 0.176053 seconds 1644s *** |--> disk read = 0.048783 seconds 1644s *** |--> calc = 0.549021 seconds 1644s *** Disk write bandwidth = 107.666711771011 MB/s 1644s *** Disk read bandwidth = 388.619459059284 MB/s 1644s *** Minimum energy = -109.151043507927 1644s *** Maximum discarded weight = 0 1644s ****************************************************************** 1644s Stats: nIt(DAVIDSON) = 1 1644s Energy at sites (0, 1) is -109.151043507927 1644s Stats: nIt(DAVIDSON) = 1 1644s Energy at sites (1, 2) is -109.151043507927 1644s Stats: nIt(DAVIDSON) = 1 1644s Energy at sites (2, 3) is -109.151043507927 1644s Stats: nIt(DAVIDSON) = 1 1644s Energy at sites (3, 4) is -109.151043507927 1644s Stats: nIt(DAVIDSON) = 1 1644s Energy at sites (4, 5) is -109.151043507927 1645s Stats: nIt(DAVIDSON) = 1 1645s Energy at sites (5, 6) is -109.151043507927 1646s Stats: nIt(DAVIDSON) = 1 1646s Energy at sites (6, 7) is -109.151043507927 1646s Stats: nIt(DAVIDSON) = 1 1646s Energy at sites (7, 8) is -109.151043507927 1646s Stats: nIt(DAVIDSON) = 1 1646s Energy at sites (8, 9) is -109.151043507927 1647s Stats: nIt(DAVIDSON) = 1 1647s Energy at sites (9, 10) is -109.151043507927 1647s ****************************************************************** 1647s *** Information on right sweep 0 of instruction 1: 1647s *** Elapsed wall time = 2.930332 seconds 1647s *** |--> S.join = 0.00641 seconds 1647s *** |--> S.solve = 1.744423 seconds 1647s *** |--> S.split = 0.027582 seconds 1647s *** |--> Tensor update = 1.145261 seconds 1647s *** |--> create = 0.108189 seconds 1647s *** |--> destroy = 0.010856 seconds 1647s *** |--> disk write = 0.277058 seconds 1647s *** |--> disk read = 0.062228 seconds 1647s *** |--> calc = 0.686687 seconds 1647s *** Disk write bandwidth = 68.4261889975711 MB/s 1647s *** Disk read bandwidth = 304.606408809891 MB/s 1647s *** Minimum energy = -109.151043507927 1647s *** Maximum discarded weight = 0 1647s *** Energy difference with respect to previous leftright sweep = 1.56461510414374e-11 1647s ****************************************************************** 1647s *** Information on completed instruction 1: 1647s *** The reduced virtual dimension DSU(2) = 1000 1647s *** The total number of reduced MPS variables = 42088 1647s *** Minimum energy encountered during all instructions = -109.151043507927 1647s *** Minimum energy encountered during the last sweep = -109.151043507927 1647s *** Maximum discarded weight during the last sweep = 0 1647s ****************************************************************** 1647s ******************************************** 1647s *** 2-RDM and Correlations calculation *** 1647s ******************************************** 1648s N(N-1) = 90 1648s Double trace of DMRG 2-RDM = 89.9999999999999 1648s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507927 1648s NOON of irrep Ag = [ 1.98871065886584 , 1.97536184593495 , 0.009845946278045 , 0.0047048870939159 ]. 1648s NOON of irrep B2g = [ 0.0697521716604064 ]. 1648s NOON of irrep B3g = [ 0.0697521716610832 ]. 1648s NOON of irrep B1u = [ 1.97776167370417 , 0.0233210564640668 , 0.00720720278934988 , 0.00159952850330524 ]. 1648s NOON of irrep B2u = [ 1.9359914285224 ]. 1648s NOON of irrep B3u = [ 1.93599142852246 ]. 1650s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463431684309 , 1.33874673422579 , 1.37978704826603 , 1.20421783745192 , 0.251356538255254 , 0.251356538256036 , 1.04223026184905 , 1.36623615093957 , 1.274042676636 , 0.22583007547502 , 0.240066873706898 , 0.240066873707269 ]. 1650s Idistance(0) = 8.93660104885289 1650s Idistance(1) = 11.6738906593959 1650s Idistance(2) = 19.8477360274721 1650s *************************************************** 1650s *** Timing information 2-RDM and Correlations *** 1650s *************************************************** 1650s *** Elapsed wall time = 3.039021 seconds 1650s *** |--> MPS gauge change = 0.022499 seconds 1650s *** |--> Diagram calc = 0.678923 seconds 1650s *** |--> Tensor update = 2.33244 seconds 1650s *** |--> create = 0.246522 seconds 1650s *** |--> destroy = 0.016214 seconds 1650s *** |--> disk write = 0.437867 seconds 1650s *** |--> disk read = 0.208228 seconds 1650s *** |--> calc = 1.422846 seconds 1650s *** Disk write bandwidth = 86.6403861044171 MB/s 1650s *** Disk read bandwidth = 182.189551560707 MB/s 1650s *************************************************** 1650s Info on DMRG::operators rm call to system: 0 1650s DMRGSCF::construct_gradient : Norm of the gradient = 7.05516791324687e-06 1650s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 1650s DMRGSCF::augmentedHessianNR : Norm of the update = 6.71070771249223e-05 1650s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 1650s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.97244572097772e-13 1650s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15648282252725 -0.219350824338705 0.0628680018114574 1650s 1650s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1650s Copyright (C) 2013-2021 Sebastian Wouters 1650s 1650s This program is free software; you can redistribute it and/or modify 1650s it under the terms of the GNU General Public License as published by 1650s the Free Software Foundation; either version 2 of the License, or 1650s (at your option) any later version. 1650s 1650s This program is distributed in the hope that it will be useful, 1650s but WITHOUT ANY WARRANTY; without even the implied warranty of 1650s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1650s GNU General Public License for more details. 1650s 1650s You should have received a copy of the GNU General Public License along 1650s with this program; if not, write to the Free Software Foundation, Inc., 1650s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1650s 1650s Stats: nIt(DAVIDSON) = 8 1650s Energy at sites (10, 11) is -101.671904422453 1651s Stats: nIt(DAVIDSON) = 15 1651s Energy at sites (9, 10) is -102.07547220088 1651s Stats: nIt(DAVIDSON) = 16 1651s Energy at sites (8, 9) is -103.488817864664 1651s Stats: nIt(DAVIDSON) = 21 1651s Energy at sites (7, 8) is -105.269084519446 1655s Stats: nIt(DAVIDSON) = 27 1655s Energy at sites (6, 7) is -107.676193406791 1677s Stats: nIt(DAVIDSON) = 32 1677s Energy at sites (5, 6) is -109.151032446131 1684s Stats: nIt(DAVIDSON) = 11 1684s Energy at sites (4, 5) is -109.151043508006 1684s Stats: nIt(DAVIDSON) = 1 1684s Energy at sites (3, 4) is -109.151043508006 1684s Stats: nIt(DAVIDSON) = 1 1685s Energy at sites (2, 3) is -109.151043508006 1685s Stats: nIt(DAVIDSON) = 1 1685s Energy at sites (1, 2) is -109.151043508006 1685s ****************************************************************** 1685s *** Information on left sweep 0 of instruction 0: 1685s *** Elapsed wall time = 34.099491 seconds 1685s *** |--> S.join = 0.006353 seconds 1685s *** |--> S.solve = 33.122675 seconds 1685s *** |--> S.split = 0.024194 seconds 1685s *** |--> Tensor update = 0.942438 seconds 1685s *** |--> create = 0.0701570000000001 seconds 1685s *** |--> destroy = 0.005463 seconds 1685s *** |--> disk write = 0.229829 seconds 1685s *** |--> disk read = 0.050375 seconds 1685s *** |--> calc = 0.586423 seconds 1685s *** Disk write bandwidth = 82.4745685158177 MB/s 1685s *** Disk read bandwidth = 376.33792697348 MB/s 1685s *** Minimum energy = -109.151043508006 1685s *** Maximum discarded weight = 0 1685s ****************************************************************** 1685s Stats: nIt(DAVIDSON) = 1 1685s Energy at sites (0, 1) is -109.151043508006 1685s Stats: nIt(DAVIDSON) = 1 1685s Energy at sites (1, 2) is -109.151043508006 1685s Stats: nIt(DAVIDSON) = 1 1685s Energy at sites (2, 3) is -109.151043508006 1685s Stats: nIt(DAVIDSON) = 1 1685s Energy at sites (3, 4) is -109.151043508006 1686s Stats: nIt(DAVIDSON) = 1 1686s Energy at sites (4, 5) is -109.151043508006 1686s Stats: nIt(DAVIDSON) = 1 1686s Energy at sites (5, 6) is -109.151043508006 1687s Stats: nIt(DAVIDSON) = 1 1687s Energy at sites (6, 7) is -109.151043508006 1687s Stats: nIt(DAVIDSON) = 1 1687s Energy at sites (7, 8) is -109.151043508006 1687s Stats: nIt(DAVIDSON) = 1 1687s Energy at sites (8, 9) is -109.151043508006 1687s Stats: nIt(DAVIDSON) = 1 1687s Energy at sites (9, 10) is -109.151043508006 1687s ****************************************************************** 1687s *** Information on right sweep 0 of instruction 0: 1687s *** Elapsed wall time = 2.808073 seconds 1687s *** |--> S.join = 0.006312 seconds 1687s *** |--> S.solve = 1.7545 seconds 1687s *** |--> S.split = 0.024737 seconds 1687s *** |--> Tensor update = 1.018332 seconds 1687s *** |--> create = 0.065648 seconds 1687s *** |--> destroy = 0.006675 seconds 1687s *** |--> disk write = 0.201516 seconds 1687s *** |--> disk read = 0.077471 seconds 1687s *** |--> calc = 0.666794 seconds 1687s *** Disk write bandwidth = 94.0770116084533 MB/s 1687s *** Disk read bandwidth = 244.672814439234 MB/s 1687s *** Minimum energy = -109.151043508006 1687s *** Maximum discarded weight = 0 1687s *** Energy difference with respect to previous leftright sweep = 109.151043508006 1687s ****************************************************************** 1687s Stats: nIt(DAVIDSON) = 1 1687s Energy at sites (10, 11) is -109.151043508006 1687s Stats: nIt(DAVIDSON) = 1 1687s Energy at sites (9, 10) is -109.151043508006 1687s Stats: nIt(DAVIDSON) = 1 1687s Energy at sites (8, 9) is -109.151043508006 1688s Stats: nIt(DAVIDSON) = 1 1688s Energy at sites (7, 8) is -109.151043508006 1688s Stats: nIt(DAVIDSON) = 1 1688s Energy at sites (6, 7) is -109.151043508006 1689s Stats: nIt(DAVIDSON) = 1 1689s Energy at sites (5, 6) is -109.151043508006 1690s Stats: nIt(DAVIDSON) = 1 1690s Energy at sites (4, 5) is -109.151043508006 1690s Stats: nIt(DAVIDSON) = 1 1690s Energy at sites (3, 4) is -109.151043508006 1691s Stats: nIt(DAVIDSON) = 1 1691s Energy at sites (2, 3) is -109.151043508006 1691s Stats: nIt(DAVIDSON) = 1 1691s Energy at sites (1, 2) is -109.151043508006 1691s ****************************************************************** 1691s *** Information on left sweep 1 of instruction 0: 1691s *** Elapsed wall time = 3.246359 seconds 1691s *** |--> S.join = 0.006457 seconds 1691s *** |--> S.solve = 2.172838 seconds 1691s *** |--> S.split = 0.02612 seconds 1691s *** |--> Tensor update = 1.03548 seconds 1691s *** |--> create = 0.102278 seconds 1691s *** |--> destroy = 0.010461 seconds 1691s *** |--> disk write = 0.206708 seconds 1691s *** |--> disk read = 0.120487 seconds 1691s *** |--> calc = 0.595331 seconds 1691s *** Disk write bandwidth = 91.6996323675033 MB/s 1691s *** Disk read bandwidth = 157.344967268577 MB/s 1691s *** Minimum energy = -109.151043508006 1691s *** Maximum discarded weight = 0 1691s ****************************************************************** 1691s Stats: nIt(DAVIDSON) = 1 1691s Energy at sites (0, 1) is -109.151043508006 1691s Stats: nIt(DAVIDSON) = 1 1691s Energy at sites (1, 2) is -109.151043508006 1691s Stats: nIt(DAVIDSON) = 1 1691s Energy at sites (2, 3) is -109.151043508006 1691s Stats: nIt(DAVIDSON) = 1 1691s Energy at sites (3, 4) is -109.151043508006 1692s Stats: nIt(DAVIDSON) = 1 1692s Energy at sites (4, 5) is -109.151043508006 1693s Stats: nIt(DAVIDSON) = 1 1693s Energy at sites (5, 6) is -109.151043508006 1693s Stats: nIt(DAVIDSON) = 1 1693s Energy at sites (6, 7) is -109.151043508006 1693s Stats: nIt(DAVIDSON) = 1 1693s Energy at sites (7, 8) is -109.151043508006 1694s Stats: nIt(DAVIDSON) = 1 1694s Energy at sites (8, 9) is -109.151043508006 1694s Stats: nIt(DAVIDSON) = 1 1694s Energy at sites (9, 10) is -109.151043508006 1694s ****************************************************************** 1694s *** Information on right sweep 1 of instruction 0: 1694s *** Elapsed wall time = 2.92707 seconds 1694s *** |--> S.join = 0.006279 seconds 1694s *** |--> S.solve = 1.8619 seconds 1694s *** |--> S.split = 0.025332 seconds 1694s *** |--> Tensor update = 1.028874 seconds 1694s *** |--> create = 0.065771 seconds 1694s *** |--> destroy = 0.016015 seconds 1694s *** |--> disk write = 0.212162 seconds 1694s *** |--> disk read = 0.085955 seconds 1694s *** |--> calc = 0.648759 seconds 1694s *** Disk write bandwidth = 89.3563553854558 MB/s 1694s *** Disk read bandwidth = 220.522920218973 MB/s 1694s *** Minimum energy = -109.151043508006 1694s *** Maximum discarded weight = 0 1694s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 1694s ****************************************************************** 1694s *** Information on completed instruction 0: 1694s *** The reduced virtual dimension DSU(2) = 500 1694s *** The total number of reduced MPS variables = 42088 1694s *** Minimum energy encountered during all instructions = -109.151043508006 1694s *** Minimum energy encountered during the last sweep = -109.151043508006 1694s *** Maximum discarded weight during the last sweep = 0 1694s ****************************************************************** 1694s Stats: nIt(DAVIDSON) = 6 1694s Energy at sites (10, 11) is -109.151043508008 1694s Stats: nIt(DAVIDSON) = 8 1694s Energy at sites (9, 10) is -109.151043508011 1694s Stats: nIt(DAVIDSON) = 9 1694s Energy at sites (8, 9) is -109.151043508012 1694s Stats: nIt(DAVIDSON) = 11 1694s Energy at sites (7, 8) is -109.151043508013 1696s Stats: nIt(DAVIDSON) = 15 1696s Energy at sites (6, 7) is -109.151043508016 1706s Stats: nIt(DAVIDSON) = 15 1706s Energy at sites (5, 6) is -109.15104350802 1710s Stats: nIt(DAVIDSON) = 9 1710s Energy at sites (4, 5) is -109.15104350802 1711s Stats: nIt(DAVIDSON) = 1 1711s Energy at sites (3, 4) is -109.15104350802 1711s Stats: nIt(DAVIDSON) = 1 1711s Energy at sites (2, 3) is -109.15104350802 1711s Stats: nIt(DAVIDSON) = 1 1711s Energy at sites (1, 2) is -109.15104350802 1711s ****************************************************************** 1711s *** Information on left sweep 0 of instruction 1: 1711s *** Elapsed wall time = 17.690724 seconds 1711s *** |--> S.join = 0.006254 seconds 1711s *** |--> S.solve = 16.838232 seconds 1711s *** |--> S.split = 0.022992 seconds 1711s *** |--> Tensor update = 0.820202 seconds 1711s *** |--> create = 0.065989 seconds 1711s *** |--> destroy = 0.004984 seconds 1711s *** |--> disk write = 0.153972 seconds 1711s *** |--> disk read = 0.056421 seconds 1711s *** |--> calc = 0.538648 seconds 1711s *** Disk write bandwidth = 123.107107834034 MB/s 1711s *** Disk read bandwidth = 336.010050713193 MB/s 1711s *** Minimum energy = -109.15104350802 1711s *** Maximum discarded weight = 0 1711s ****************************************************************** 1711s Stats: nIt(DAVIDSON) = 1 1711s Energy at sites (0, 1) is -109.15104350802 1711s Stats: nIt(DAVIDSON) = 1 1711s Energy at sites (1, 2) is -109.15104350802 1711s Stats: nIt(DAVIDSON) = 1 1711s Energy at sites (2, 3) is -109.15104350802 1712s Stats: nIt(DAVIDSON) = 1 1712s Energy at sites (3, 4) is -109.15104350802 1712s Stats: nIt(DAVIDSON) = 1 1712s Energy at sites (4, 5) is -109.15104350802 1713s Stats: nIt(DAVIDSON) = 1 1713s Energy at sites (5, 6) is -109.15104350802 1713s Stats: nIt(DAVIDSON) = 1 1713s Energy at sites (6, 7) is -109.15104350802 1714s Stats: nIt(DAVIDSON) = 1 1714s Energy at sites (7, 8) is -109.15104350802 1714s Stats: nIt(DAVIDSON) = 1 1714s Energy at sites (8, 9) is -109.15104350802 1714s Stats: nIt(DAVIDSON) = 1 1714s Energy at sites (9, 10) is -109.15104350802 1714s ****************************************************************** 1714s *** Information on right sweep 0 of instruction 1: 1714s *** Elapsed wall time = 2.496741 seconds 1714s *** |--> S.join = 0.006161 seconds 1714s *** |--> S.solve = 1.571882 seconds 1714s *** |--> S.split = 0.023571 seconds 1714s *** |--> Tensor update = 0.892775 seconds 1714s *** |--> create = 0.064792 seconds 1714s *** |--> destroy = 0.005175 seconds 1714s *** |--> disk write = 0.146723 seconds 1714s *** |--> disk read = 0.045033 seconds 1714s *** |--> calc = 0.630903 seconds 1714s *** Disk write bandwidth = 129.209619972936 MB/s 1714s *** Disk read bandwidth = 420.914609451333 MB/s 1714s *** Minimum energy = -109.15104350802 1714s *** Maximum discarded weight = 0 1714s *** Energy difference with respect to previous leftright sweep = 1.37276856548851e-11 1714s ****************************************************************** 1714s *** Information on completed instruction 1: 1714s *** The reduced virtual dimension DSU(2) = 1000 1714s *** The total number of reduced MPS variables = 42088 1714s *** Minimum energy encountered during all instructions = -109.15104350802 1714s *** Minimum energy encountered during the last sweep = -109.15104350802 1714s *** Maximum discarded weight during the last sweep = 0 1714s ****************************************************************** 1714s ******************************************** 1714s *** 2-RDM and Correlations calculation *** 1714s ******************************************** 1715s N(N-1) = 90 1715s Double trace of DMRG 2-RDM = 89.9999999999999 1715s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 1715s NOON of irrep Ag = [ 1.98871063354939 , 1.97536197392798 , 0.00984591823752633 , 0.00470461506665165 ]. 1715s NOON of irrep B2g = [ 0.0697523245767819 ]. 1715s NOON of irrep B3g = [ 0.0697523245765021 ]. 1715s NOON of irrep B1u = [ 1.97776169871316 , 0.0233211318926494 , 0.00720716921778349 , 0.00159956954502823 ]. 1715s NOON of irrep B2u = [ 1.93599132034847 ]. 1715s NOON of irrep B3u = [ 1.93599132034808 ]. 1716s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463354788275 , 1.33874659265649 , 1.37978703632319 , 1.20421753433579 , 0.251356882306707 , 0.251356882305385 , 1.0422296660769 , 1.36623614172391 , 1.27404306775365 , 0.225830083749913 , 0.240067138349726 , 0.240067138351272 ]. 1716s Idistance(0) = 8.93660095711205 1716s Idistance(1) = 11.6738906344239 1716s Idistance(2) = 19.8477321807675 1716s *************************************************** 1716s *** Timing information 2-RDM and Correlations *** 1716s *************************************************** 1716s *** Elapsed wall time = 2.411513 seconds 1716s *** |--> MPS gauge change = 0.015699 seconds 1716s *** |--> Diagram calc = 0.496974 seconds 1716s *** |--> Tensor update = 1.893452 seconds 1716s *** |--> create = 0.141574 seconds 1716s *** |--> destroy = 0.012102 seconds 1716s *** |--> disk write = 0.318823 seconds 1716s *** |--> disk read = 0.107638 seconds 1716s *** |--> calc = 1.312715 seconds 1716s *** Disk write bandwidth = 118.990681169121 MB/s 1716s *** Disk read bandwidth = 352.449561886906 MB/s 1716s *************************************************** 1716s Info on DMRG::operators rm call to system: 0 1716s DMRGSCF::construct_gradient : Norm of the gradient = 3.91275363262978e-07 1716s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 26 Davidson iterations. 1716s DMRGSCF::augmentedHessianNR : Norm of the update = 7.25178701906148e-07 1716s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 1716s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.60753347269132e-13 1716s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.03465247439673 -0.0388856855652571 0.00588115893647331 -0.00164794776794858 1716s 1716s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1716s Copyright (C) 2013-2021 Sebastian Wouters 1716s 1716s This program is free software; you can redistribute it and/or modify 1716s it under the terms of the GNU General Public License as published by 1716s the Free Software Foundation; either version 2 of the License, or 1716s (at your option) any later version. 1716s 1716s This program is distributed in the hope that it will be useful, 1716s but WITHOUT ANY WARRANTY; without even the implied warranty of 1716s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1716s GNU General Public License for more details. 1716s 1716s You should have received a copy of the GNU General Public License along 1716s with this program; if not, write to the Free Software Foundation, Inc., 1716s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1716s 1717s Stats: nIt(DAVIDSON) = 8 1717s Energy at sites (10, 11) is -100.992673699574 1717s Stats: nIt(DAVIDSON) = 13 1717s Energy at sites (9, 10) is -101.70603384556 1717s Stats: nIt(DAVIDSON) = 15 1717s Energy at sites (8, 9) is -103.095475898591 1717s Stats: nIt(DAVIDSON) = 19 1717s Energy at sites (7, 8) is -105.233127859451 1721s Stats: nIt(DAVIDSON) = 27 1721s Energy at sites (6, 7) is -107.523581327648 1743s Stats: nIt(DAVIDSON) = 32 1743s Energy at sites (5, 6) is -109.151033398714 1749s Stats: nIt(DAVIDSON) = 11 1749s Energy at sites (4, 5) is -109.151043508009 1749s Stats: nIt(DAVIDSON) = 1 1749s Energy at sites (3, 4) is -109.151043508009 1749s Stats: nIt(DAVIDSON) = 1 1749s Energy at sites (2, 3) is -109.151043508009 1749s Stats: nIt(DAVIDSON) = 1 1749s Energy at sites (1, 2) is -109.151043508009 1749s ****************************************************************** 1749s *** Information on left sweep 0 of instruction 0: 1749s *** Elapsed wall time = 32.460245 seconds 1749s *** |--> S.join = 0.005991 seconds 1749s *** |--> S.solve = 31.54419 seconds 1749s *** |--> S.split = 0.024831 seconds 1749s *** |--> Tensor update = 0.881931 seconds 1749s *** |--> create = 0.06242 seconds 1749s *** |--> destroy = 0.006176 seconds 1749s *** |--> disk write = 0.203455 seconds 1749s *** |--> disk read = 0.05115 seconds 1749s *** |--> calc = 0.558555 seconds 1749s *** Disk write bandwidth = 93.1657988617723 MB/s 1749s *** Disk read bandwidth = 370.635837170852 MB/s 1749s *** Minimum energy = -109.151043508009 1749s *** Maximum discarded weight = 0 1749s ****************************************************************** 1749s Stats: nIt(DAVIDSON) = 1 1749s Energy at sites (0, 1) is -109.151043508009 1749s Stats: nIt(DAVIDSON) = 1 1749s Energy at sites (1, 2) is -109.151043508009 1750s Stats: nIt(DAVIDSON) = 1 1750s Energy at sites (2, 3) is -109.151043508009 1750s Stats: nIt(DAVIDSON) = 1 1750s Energy at sites (3, 4) is -109.151043508009 1751s Stats: nIt(DAVIDSON) = 1 1751s Energy at sites (4, 5) is -109.151043508009 1751s Stats: nIt(DAVIDSON) = 1 1751s Energy at sites (5, 6) is -109.151043508009 1752s Stats: nIt(DAVIDSON) = 1 1752s Energy at sites (6, 7) is -109.151043508009 1752s Stats: nIt(DAVIDSON) = 1 1752s Energy at sites (7, 8) is -109.151043508009 1752s Stats: nIt(DAVIDSON) = 1 1752s Energy at sites (8, 9) is -109.151043508009 1752s Stats: nIt(DAVIDSON) = 1 1752s Energy at sites (9, 10) is -109.151043508009 1752s ****************************************************************** 1752s *** Information on right sweep 0 of instruction 0: 1752s *** Elapsed wall time = 2.879279 seconds 1752s *** |--> S.join = 0.007675 seconds 1752s *** |--> S.solve = 1.856204 seconds 1752s *** |--> S.split = 0.026062 seconds 1752s *** |--> Tensor update = 0.986575 seconds 1752s *** |--> create = 0.083011 seconds 1752s *** |--> destroy = 0.005883 seconds 1752s *** |--> disk write = 0.175117 seconds 1752s *** |--> disk read = 0.060504 seconds 1752s *** |--> calc = 0.661893 seconds 1752s *** Disk write bandwidth = 108.259181411794 MB/s 1752s *** Disk read bandwidth = 313.285858908864 MB/s 1752s *** Minimum energy = -109.151043508009 1752s *** Maximum discarded weight = 0 1752s *** Energy difference with respect to previous leftright sweep = 109.151043508009 1752s ****************************************************************** 1752s Stats: nIt(DAVIDSON) = 1 1752s Energy at sites (10, 11) is -109.151043508009 1752s Stats: nIt(DAVIDSON) = 1 1752s Energy at sites (9, 10) is -109.151043508009 1752s Stats: nIt(DAVIDSON) = 1 1752s Energy at sites (8, 9) is -109.151043508009 1752s Stats: nIt(DAVIDSON) = 1 1752s Energy at sites (7, 8) is -109.151043508009 1753s Stats: nIt(DAVIDSON) = 1 1753s Energy at sites (6, 7) is -109.151043508009 1753s Stats: nIt(DAVIDSON) = 1 1753s Energy at sites (5, 6) is -109.151043508009 1754s Stats: nIt(DAVIDSON) = 1 1754s Energy at sites (4, 5) is -109.151043508009 1754s Stats: nIt(DAVIDSON) = 1 1754s Energy at sites (3, 4) is -109.151043508009 1755s Stats: nIt(DAVIDSON) = 1 1755s Energy at sites (2, 3) is -109.151043508009 1755s Stats: nIt(DAVIDSON) = 1 1755s Energy at sites (1, 2) is -109.151043508009 1755s ****************************************************************** 1755s *** Information on left sweep 1 of instruction 0: 1755s *** Elapsed wall time = 2.35 seconds 1755s *** |--> S.join = 0.006157 seconds 1755s *** |--> S.solve = 1.526497 seconds 1755s *** |--> S.split = 0.023007 seconds 1755s *** |--> Tensor update = 0.791684 seconds 1755s *** |--> create = 0.061703 seconds 1755s *** |--> destroy = 0.004722 seconds 1755s *** |--> disk write = 0.145826 seconds 1755s *** |--> disk read = 0.045053 seconds 1755s *** |--> calc = 0.534232 seconds 1755s *** Disk write bandwidth = 129.984005646605 MB/s 1755s *** Disk read bandwidth = 420.793799997538 MB/s 1755s *** Minimum energy = -109.151043508009 1755s *** Maximum discarded weight = 0 1755s ****************************************************************** 1755s Stats: nIt(DAVIDSON) = 1 1755s Energy at sites (0, 1) is -109.151043508009 1755s Stats: nIt(DAVIDSON) = 1 1755s Energy at sites (1, 2) is -109.151043508009 1755s Stats: nIt(DAVIDSON) = 1 1755s Energy at sites (2, 3) is -109.151043508009 1755s Stats: nIt(DAVIDSON) = 1 1755s Energy at sites (3, 4) is -109.151043508009 1756s Stats: nIt(DAVIDSON) = 1 1756s Energy at sites (4, 5) is -109.151043508009 1756s Stats: nIt(DAVIDSON) = 1 1756s Energy at sites (5, 6) is -109.151043508009 1757s Stats: nIt(DAVIDSON) = 1 1757s Energy at sites (6, 7) is -109.151043508009 1757s Stats: nIt(DAVIDSON) = 1 1757s Energy at sites (7, 8) is -109.151043508009 1757s Stats: nIt(DAVIDSON) = 1 1757s Energy at sites (8, 9) is -109.151043508009 1757s Stats: nIt(DAVIDSON) = 1 1757s Energy at sites (9, 10) is -109.151043508009 1757s ****************************************************************** 1757s *** Information on right sweep 1 of instruction 0: 1757s *** Elapsed wall time = 2.547049 seconds 1757s *** |--> S.join = 0.00611 seconds 1757s *** |--> S.solve = 1.58685 seconds 1757s *** |--> S.split = 0.023747 seconds 1757s *** |--> Tensor update = 0.926354 seconds 1757s *** |--> create = 0.065407 seconds 1757s *** |--> destroy = 0.007808 seconds 1757s *** |--> disk write = 0.167046 seconds 1757s *** |--> disk read = 0.047686 seconds 1757s *** |--> calc = 0.638226 seconds 1757s *** Disk write bandwidth = 113.489835561995 MB/s 1757s *** Disk read bandwidth = 397.497118806817 MB/s 1757s *** Minimum energy = -109.151043508009 1757s *** Maximum discarded weight = 0 1757s *** Energy difference with respect to previous leftright sweep = 5.6843418860808e-14 1757s ****************************************************************** 1757s *** Information on completed instruction 0: 1757s *** The reduced virtual dimension DSU(2) = 500 1757s *** The total number of reduced MPS variables = 42088 1757s *** Minimum energy encountered during all instructions = -109.151043508009 1757s *** Minimum energy encountered during the last sweep = -109.151043508009 1757s *** Maximum discarded weight during the last sweep = 0 1757s ****************************************************************** 1757s Stats: nIt(DAVIDSON) = 6 1757s Energy at sites (10, 11) is -109.151043508011 1757s Stats: nIt(DAVIDSON) = 8 1757s Energy at sites (9, 10) is -109.151043508013 1757s Stats: nIt(DAVIDSON) = 9 1757s Energy at sites (8, 9) is -109.151043508014 1758s Stats: nIt(DAVIDSON) = 11 1758s Energy at sites (7, 8) is -109.151043508014 1760s Stats: nIt(DAVIDSON) = 15 1760s Energy at sites (6, 7) is -109.151043508016 1770s Stats: nIt(DAVIDSON) = 16 1770s Energy at sites (5, 6) is -109.15104350802 1774s Stats: nIt(DAVIDSON) = 8 1774s Energy at sites (4, 5) is -109.15104350802 1775s Stats: nIt(DAVIDSON) = 1 1775s Energy at sites (3, 4) is -109.15104350802 1775s Stats: nIt(DAVIDSON) = 1 1775s Energy at sites (2, 3) is -109.15104350802 1775s Stats: nIt(DAVIDSON) = 1 1775s Energy at sites (1, 2) is -109.15104350802 1775s ****************************************************************** 1775s *** Information on left sweep 0 of instruction 1: 1775s *** Elapsed wall time = 18.079606 seconds 1775s *** |--> S.join = 0.006453 seconds 1775s *** |--> S.solve = 17.153534 seconds 1775s *** |--> S.split = 0.029716 seconds 1775s *** |--> Tensor update = 0.886365 seconds 1775s *** |--> create = 0.06386 seconds 1775s *** |--> destroy = 0.00598 seconds 1775s *** |--> disk write = 0.1805 seconds 1775s *** |--> disk read = 0.057819 seconds 1775s *** |--> calc = 0.578037 seconds 1775s *** Disk write bandwidth = 105.014114168542 MB/s 1775s *** Disk read bandwidth = 327.885696246719 MB/s 1775s *** Minimum energy = -109.15104350802 1775s *** Maximum discarded weight = 0 1775s ****************************************************************** 1775s Stats: nIt(DAVIDSON) = 1 1775s Energy at sites (0, 1) is -109.15104350802 1775s Stats: nIt(DAVIDSON) = 1 1775s Energy at sites (1, 2) is -109.15104350802 1775s Stats: nIt(DAVIDSON) = 1 1775s Energy at sites (2, 3) is -109.15104350802 1776s Stats: nIt(DAVIDSON) = 1 1776s Energy at sites (3, 4) is -109.15104350802 1776s Stats: nIt(DAVIDSON) = 1 1776s Energy at sites (4, 5) is -109.15104350802 1777s Stats: nIt(DAVIDSON) = 1 1777s Energy at sites (5, 6) is -109.15104350802 1778s Stats: nIt(DAVIDSON) = 1 1778s Energy at sites (6, 7) is -109.15104350802 1778s Stats: nIt(DAVIDSON) = 1 1778s Energy at sites (7, 8) is -109.15104350802 1778s Stats: nIt(DAVIDSON) = 1 1778s Energy at sites (8, 9) is -109.15104350802 1778s Stats: nIt(DAVIDSON) = 1 1778s Energy at sites (9, 10) is -109.15104350802 1778s ****************************************************************** 1778s *** Information on right sweep 0 of instruction 1: 1778s *** Elapsed wall time = 2.593752 seconds 1778s *** |--> S.join = 0.006379 seconds 1778s *** |--> S.solve = 1.648873 seconds 1778s *** |--> S.split = 0.02355 seconds 1778s *** |--> Tensor update = 0.912203 seconds 1778s *** |--> create = 0.070077 seconds 1778s *** |--> destroy = 0.005238 seconds 1778s *** |--> disk write = 0.154205 seconds 1778s *** |--> disk read = 0.056736 seconds 1778s *** |--> calc = 0.625777 seconds 1778s *** Disk write bandwidth = 122.940391500205 MB/s 1778s *** Disk read bandwidth = 334.092068658733 MB/s 1778s *** Minimum energy = -109.15104350802 1778s *** Maximum discarded weight = 0 1778s *** Energy difference with respect to previous leftright sweep = 1.10844666778576e-11 1778s ****************************************************************** 1778s *** Information on completed instruction 1: 1778s *** The reduced virtual dimension DSU(2) = 1000 1778s *** The total number of reduced MPS variables = 42088 1778s *** Minimum energy encountered during all instructions = -109.15104350802 1778s *** Minimum energy encountered during the last sweep = -109.15104350802 1778s *** Maximum discarded weight during the last sweep = 0 1778s ****************************************************************** 1778s ******************************************** 1778s *** 2-RDM and Correlations calculation *** 1778s ******************************************** 1779s N(N-1) = 90 1779s Double trace of DMRG 2-RDM = 90 1779s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 1779s NOON of irrep Ag = [ 1.98871063372278 , 1.97536197527849 , 0.00984591696978475 , 0.00470461413420313 ]. 1779s NOON of irrep B2g = [ 0.0697523322187407 ]. 1779s NOON of irrep B3g = [ 0.0697523322192966 ]. 1779s NOON of irrep B1u = [ 1.97776169570168 , 0.0233211324919267 , 0.007207168020086 , 0.00159956992360432 ]. 1779s NOON of irrep B2u = [ 1.93599131465967 ]. 1779s NOON of irrep B3u = [ 1.93599131465974 ]. 1780s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463352487015 , 1.33874659821864 , 1.37978703824135 , 1.20421751414151 , 0.251356901226261 , 0.251356901226706 , 1.04222964613274 , 1.36623613989451 , 1.27404307952479 , 0.225830091286459 , 0.240067153810163 , 0.240067153810633 ]. 1780s Idistance(0) = 8.93660095359846 1780s Idistance(1) = 11.6738906855985 1780s Idistance(2) = 19.8477324331117 1780s *************************************************** 1780s *** Timing information 2-RDM and Correlations *** 1780s *************************************************** 1780s *** Elapsed wall time = 2.45584 seconds 1780s *** |--> MPS gauge change = 0.015959 seconds 1780s *** |--> Diagram calc = 0.491128 seconds 1780s *** |--> Tensor update = 1.943208 seconds 1780s *** |--> create = 0.148662 seconds 1780s *** |--> destroy = 0.012593 seconds 1780s *** |--> disk write = 0.342505 seconds 1780s *** |--> disk read = 0.12238 seconds 1780s *** |--> calc = 1.31641 seconds 1780s *** Disk write bandwidth = 110.763247083642 MB/s 1780s *** Disk read bandwidth = 309.993184690168 MB/s 1780s *************************************************** 1780s Info on DMRG::operators rm call to system: 0 1780s DMRGSCF::construct_gradient : Norm of the gradient = 7.68084951112658e-08 1780s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 20 Davidson iterations. 1780s DMRGSCF::augmentedHessianNR : Norm of the update = 1.20828760948817e-07 1780s No file /tmp/CheMPS2_eri_temp.h5 found. 1780s 1780s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 1780s Copyright (C) 2013-2021 Sebastian Wouters 1780s 1780s This program is free software; you can redistribute it and/or modify 1780s it under the terms of the GNU General Public License as published by 1780s the Free Software Foundation; either version 2 of the License, or 1780s (at your option) any later version. 1780s 1780s This program is distributed in the hope that it will be useful, 1780s but WITHOUT ANY WARRANTY; without even the implied warranty of 1780s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 1780s GNU General Public License for more details. 1780s 1780s You should have received a copy of the GNU General Public License along 1780s with this program; if not, write to the Free Software Foundation, Inc., 1780s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 1780s 1781s Stats: nIt(DAVIDSON) = 7 1781s Energy at sites (10, 11) is -101.357873452788 1781s Stats: nIt(DAVIDSON) = 15 1781s Energy at sites (9, 10) is -102.310512762888 1781s Stats: nIt(DAVIDSON) = 23 1781s Energy at sites (8, 9) is -102.85821502205 1782s Stats: nIt(DAVIDSON) = 21 1782s Energy at sites (7, 8) is -105.490326859989 1785s Stats: nIt(DAVIDSON) = 25 1785s Energy at sites (6, 7) is -107.633955799989 1806s Stats: nIt(DAVIDSON) = 32 1806s Energy at sites (5, 6) is -109.151038460075 1811s Stats: nIt(DAVIDSON) = 9 1811s Energy at sites (4, 5) is -109.151043507989 1811s Stats: nIt(DAVIDSON) = 1 1811s Energy at sites (3, 4) is -109.151043507989 1812s Stats: nIt(DAVIDSON) = 1 1812s Energy at sites (2, 3) is -109.151043507989 1812s Stats: nIt(DAVIDSON) = 1 1812s Energy at sites (1, 2) is -109.151043507989 1812s ****************************************************************** 1812s *** Information on left sweep 0 of instruction 0: 1812s *** Elapsed wall time = 30.519329 seconds 1812s *** |--> S.join = 0.005885 seconds 1812s *** |--> S.solve = 29.643142 seconds 1812s *** |--> S.split = 0.024828 seconds 1812s *** |--> Tensor update = 0.842316 seconds 1812s *** |--> create = 0.061929 seconds 1812s *** |--> destroy = 0.005163 seconds 1812s *** |--> disk write = 0.159538 seconds 1812s *** |--> disk read = 0.054081 seconds 1812s *** |--> calc = 0.561441 seconds 1812s *** Disk write bandwidth = 118.812117535771 MB/s 1812s *** Disk read bandwidth = 350.548678302714 MB/s 1812s *** Minimum energy = -109.151043507989 1812s *** Maximum discarded weight = 0 1812s ****************************************************************** 1812s Stats: nIt(DAVIDSON) = 1 1812s Energy at sites (0, 1) is -109.151043507989 1812s Stats: nIt(DAVIDSON) = 1 1812s Energy at sites (1, 2) is -109.151043507989 1812s Stats: nIt(DAVIDSON) = 1 1812s Energy at sites (2, 3) is -109.151043507989 1812s Stats: nIt(DAVIDSON) = 1 1812s Energy at sites (3, 4) is -109.151043507989 1813s Stats: nIt(DAVIDSON) = 1 1813s Energy at sites (4, 5) is -109.151043507989 1813s Stats: nIt(DAVIDSON) = 1 1813s Energy at sites (5, 6) is -109.151043507989 1814s Stats: nIt(DAVIDSON) = 1 1814s Energy at sites (6, 7) is -109.151043507989 1814s Stats: nIt(DAVIDSON) = 1 1814s Energy at sites (7, 8) is -109.151043507989 1814s Stats: nIt(DAVIDSON) = 1 1814s Energy at sites (8, 9) is -109.151043507989 1814s Stats: nIt(DAVIDSON) = 1 1814s Energy at sites (9, 10) is -109.151043507989 1814s ****************************************************************** 1814s *** Information on right sweep 0 of instruction 0: 1814s *** Elapsed wall time = 2.598571 seconds 1814s *** |--> S.join = 0.006184 seconds 1814s *** |--> S.solve = 1.619195 seconds 1814s *** |--> S.split = 0.024675 seconds 1814s *** |--> Tensor update = 0.945993 seconds 1814s *** |--> create = 0.068661 seconds 1814s *** |--> destroy = 0.00538 seconds 1814s *** |--> disk write = 0.171085 seconds 1814s *** |--> disk read = 0.05174 seconds 1814s *** |--> calc = 0.648942 seconds 1814s *** Disk write bandwidth = 110.810550727937 MB/s 1814s *** Disk read bandwidth = 366.351905825703 MB/s 1814s *** Minimum energy = -109.151043507989 1814s *** Maximum discarded weight = 0 1814s *** Energy difference with respect to previous leftright sweep = 109.151043507989 1814s ****************************************************************** 1815s Stats: nIt(DAVIDSON) = 1 1815s Energy at sites (10, 11) is -109.151043507989 1815s Stats: nIt(DAVIDSON) = 1 1815s Energy at sites (9, 10) is -109.151043507989 1815s Stats: nIt(DAVIDSON) = 1 1815s Energy at sites (8, 9) is -109.151043507989 1815s Stats: nIt(DAVIDSON) = 1 1815s Energy at sites (7, 8) is -109.151043507989 1815s Stats: nIt(DAVIDSON) = 1 1815s Energy at sites (6, 7) is -109.151043507989 1816s Stats: nIt(DAVIDSON) = 1 1816s Energy at sites (5, 6) is -109.151043507989 1816s Stats: nIt(DAVIDSON) = 1 1816s Energy at sites (4, 5) is -109.151043507989 1817s Stats: nIt(DAVIDSON) = 1 1817s Energy at sites (3, 4) is -109.151043507989 1817s Stats: nIt(DAVIDSON) = 1 1817s Energy at sites (2, 3) is -109.151043507989 1817s Stats: nIt(DAVIDSON) = 1 1817s Energy at sites (1, 2) is -109.151043507989 1817s ****************************************************************** 1817s *** Information on left sweep 1 of instruction 0: 1817s *** Elapsed wall time = 2.504693 seconds 1817s *** |--> S.join = 0.007384 seconds 1817s *** |--> S.solve = 1.622447 seconds 1817s *** |--> S.split = 0.023057 seconds 1817s *** |--> Tensor update = 0.848081 seconds 1817s *** |--> create = 0.066371 seconds 1817s *** |--> destroy = 0.010339 seconds 1817s *** |--> disk write = 0.15421 seconds 1817s *** |--> disk read = 0.057598 seconds 1817s *** |--> calc = 0.559379 seconds 1817s *** Disk write bandwidth = 122.917110481952 MB/s 1817s *** Disk read bandwidth = 329.143773590907 MB/s 1817s *** Minimum energy = -109.151043507989 1817s *** Maximum discarded weight = 0 1817s ****************************************************************** 1817s Stats: nIt(DAVIDSON) = 1 1817s Energy at sites (0, 1) is -109.151043507989 1817s Stats: nIt(DAVIDSON) = 1 1817s Energy at sites (1, 2) is -109.151043507989 1817s Stats: nIt(DAVIDSON) = 1 1817s Energy at sites (2, 3) is -109.151043507989 1817s Stats: nIt(DAVIDSON) = 1 1817s Energy at sites (3, 4) is -109.151043507989 1818s Stats: nIt(DAVIDSON) = 1 1818s Energy at sites (4, 5) is -109.151043507989 1819s Stats: nIt(DAVIDSON) = 1 1819s Energy at sites (5, 6) is -109.151043507989 1819s Stats: nIt(DAVIDSON) = 1 1819s Energy at sites (6, 7) is -109.151043507989 1820s Stats: nIt(DAVIDSON) = 1 1820s Energy at sites (7, 8) is -109.151043507989 1820s Stats: nIt(DAVIDSON) = 1 1820s Energy at sites (8, 9) is -109.151043507989 1820s Stats: nIt(DAVIDSON) = 1 1820s Energy at sites (9, 10) is -109.151043507989 1820s ****************************************************************** 1820s *** Information on right sweep 1 of instruction 0: 1820s *** Elapsed wall time = 2.632793 seconds 1820s *** |--> S.join = 0.006799 seconds 1820s *** |--> S.solve = 1.645873 seconds 1820s *** |--> S.split = 0.024162 seconds 1820s *** |--> Tensor update = 0.952311 seconds 1820s *** |--> create = 0.071581 seconds 1820s *** |--> destroy = 0.011354 seconds 1820s *** |--> disk write = 0.157607 seconds 1820s *** |--> disk read = 0.057966 seconds 1820s *** |--> calc = 0.653622 seconds 1820s *** Disk write bandwidth = 120.286681881446 MB/s 1820s *** Disk read bandwidth = 327.002856975156 MB/s 1820s *** Minimum energy = -109.151043507989 1820s *** Maximum discarded weight = 0 1820s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-14 1820s ****************************************************************** 1820s *** Information on completed instruction 0: 1820s *** The reduced virtual dimension DSU(2) = 500 1820s *** The total number of reduced MPS variables = 42088 1820s *** Minimum energy encountered during all instructions = -109.151043507989 1820s *** Minimum energy encountered during the last sweep = -109.151043507989 1820s *** Maximum discarded weight during the last sweep = 0 1820s ****************************************************************** 1820s Stats: nIt(DAVIDSON) = 6 1820s Energy at sites (10, 11) is -109.151043507995 1820s Stats: nIt(DAVIDSON) = 9 1820s Energy at sites (9, 10) is -109.151043508009 1820s Stats: nIt(DAVIDSON) = 9 1820s Energy at sites (8, 9) is -109.15104350801 1820s Stats: nIt(DAVIDSON) = 12 1820s Energy at sites (7, 8) is -109.151043508011 1823s Stats: nIt(DAVIDSON) = 16 1823s Energy at sites (6, 7) is -109.151043508014 1833s Stats: nIt(DAVIDSON) = 15 1833s Energy at sites (5, 6) is -109.151043508019 1838s Stats: nIt(DAVIDSON) = 9 1838s Energy at sites (4, 5) is -109.15104350802 1839s Stats: nIt(DAVIDSON) = 1 1839s Energy at sites (3, 4) is -109.15104350802 1839s Stats: nIt(DAVIDSON) = 1 1839s Energy at sites (2, 3) is -109.15104350802 1839s Stats: nIt(DAVIDSON) = 1 1839s Energy at sites (1, 2) is -109.15104350802 1839s ****************************************************************** 1839s *** Information on left sweep 0 of instruction 1: 1839s *** Elapsed wall time = 19.19269 seconds 1839s *** |--> S.join = 0.008485 seconds 1839s *** |--> S.solve = 18.233537 seconds 1839s *** |--> S.split = 0.025791 seconds 1839s *** |--> Tensor update = 0.922006 seconds 1839s *** |--> create = 0.07245 seconds 1839s *** |--> destroy = 0.018955 seconds 1839s *** |--> disk write = 0.181323 seconds 1839s *** |--> disk read = 0.062019 seconds 1839s *** |--> calc = 0.587055 seconds 1839s *** Disk write bandwidth = 104.537469639383 MB/s 1839s *** Disk read bandwidth = 305.680889264404 MB/s 1839s *** Minimum energy = -109.15104350802 1839s *** Maximum discarded weight = 0 1839s ****************************************************************** 1839s Stats: nIt(DAVIDSON) = 1 1839s Energy at sites (0, 1) is -109.15104350802 1839s Stats: nIt(DAVIDSON) = 1 1839s Energy at sites (1, 2) is -109.15104350802 1839s Stats: nIt(DAVIDSON) = 1 1839s Energy at sites (2, 3) is -109.15104350802 1839s Stats: nIt(DAVIDSON) = 1 1839s Energy at sites (3, 4) is -109.15104350802 1840s Stats: nIt(DAVIDSON) = 1 1840s Energy at sites (4, 5) is -109.15104350802 1841s Stats: nIt(DAVIDSON) = 1 1841s Energy at sites (5, 6) is -109.15104350802 1841s Stats: nIt(DAVIDSON) = 1 1841s Energy at sites (6, 7) is -109.15104350802 1842s Stats: nIt(DAVIDSON) = 1 1842s Energy at sites (7, 8) is -109.15104350802 1842s Stats: nIt(DAVIDSON) = 1 1842s Energy at sites (8, 9) is -109.15104350802 1842s Stats: nIt(DAVIDSON) = 1 1842s Energy at sites (9, 10) is -109.15104350802 1842s ****************************************************************** 1842s *** Information on right sweep 0 of instruction 1: 1842s *** Elapsed wall time = 2.673362 seconds 1842s *** |--> S.join = 0.006647 seconds 1842s *** |--> S.solve = 1.659418 seconds 1842s *** |--> S.split = 0.023978 seconds 1842s *** |--> Tensor update = 0.980432 seconds 1842s *** |--> create = 0.083194 seconds 1842s *** |--> destroy = 0.01294 seconds 1842s *** |--> disk write = 0.17314 seconds 1842s *** |--> disk read = 0.056416 seconds 1842s *** |--> calc = 0.654531 seconds 1842s *** Disk write bandwidth = 109.49533944374 MB/s 1842s *** Disk read bandwidth = 335.9870889007 MB/s 1842s *** Minimum energy = -109.15104350802 1842s *** Maximum discarded weight = 0 1842s *** Energy difference with respect to previous leftright sweep = 3.10791392621468e-11 1842s ****************************************************************** 1842s *** Information on completed instruction 1: 1842s *** The reduced virtual dimension DSU(2) = 1000 1842s *** The total number of reduced MPS variables = 42088 1842s *** Minimum energy encountered during all instructions = -109.15104350802 1842s *** Minimum energy encountered during the last sweep = -109.15104350802 1842s *** Maximum discarded weight during the last sweep = 0 1842s ****************************************************************** 1842s **************************************************** 1842s *** 2-RDM, 3-RDM, and Correlations calculation *** 1842s **************************************************** 1843s N(N-1) = 90 1843s Double trace of DMRG 2-RDM = 90.0000000000001 1843s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 1843s NOON of irrep Ag = [ 1.98871063372332 , 1.97536197527883 , 0.00984591697016122 , 0.00470461413418843 ]. 1843s NOON of irrep B2g = [ 0.0697523322174214 ]. 1843s NOON of irrep B3g = [ 0.0697523322179764 ]. 1843s NOON of irrep B1u = [ 1.97776169570116 , 0.0233211324920292 , 0.00720716801974529 , 0.00159956992357625 ]. 1843s NOON of irrep B2u = [ 1.93599131466077 ]. 1843s NOON of irrep B3u = [ 1.93599131466083 ]. 1849s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463352487001 , 1.33874659821881 , 1.37978703824181 , 1.20421751414663 , 0.251356901223318 , 0.25135690122376 , 1.04222964613052 , 1.36623613989448 , 1.27404307952538 , 0.225830091287731 , 0.240067153807579 , 0.240067153808047 ]. 1849s Idistance(0) = 8.93660095359653 1849s Idistance(1) = 11.6738906855885 1849s Idistance(2) = 19.8477324329833 1849s N(N-1)(N-2) = 720 1849s Triple trace of DMRG 3-RDM = 720.000000000002 1849s *********************************************************** 1849s *** Timing information 2-RDM, 3-RDM, and Correlations *** 1849s *********************************************************** 1849s *** Elapsed wall time = 6.685839 seconds 1849s *** |--> MPS gauge change = 0.019563 seconds 1849s *** |--> Diagram calc = 1.858145 seconds 1849s *** |--> Tensor update = 4.758483 seconds 1849s *** |--> create = 0.294522 seconds 1849s *** |--> destroy = 0.057166 seconds 1849s *** |--> disk write = 0.352759 seconds 1849s *** |--> disk read = 0.159411 seconds 1849s *** |--> calc = 3.896551 seconds 1849s *** Disk write bandwidth = 107.543580581595 MB/s 1849s *** Disk read bandwidth = 237.982108777831 MB/s 1849s *********************************************************** 1861s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 12.153742 seconds. 1861s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 1873s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 12.109564 seconds. 1873s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 1885s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 11.77595 seconds. 1885s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 1897s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 11.697638 seconds. 1897s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 1909s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 11.651204 seconds. 1909s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 1920s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 11.345485 seconds. 1920s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 1932s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 11.389213 seconds. 1932s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 1943s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 11.389985 seconds. 1943s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 1955s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 11.729208 seconds. 1955s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 1967s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 11.337718 seconds. 1967s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 1978s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 11.365649 seconds. 1978s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 1990s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 11.431727 seconds. 1990s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 1991s DMRG::solve_fock : Accuracy = 2.1094237467878e-15 1996s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 2004s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 11.55751 seconds. 2004s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 2004s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 2008s DMRG::solve_fock : Accuracy = 1.66533453693773e-16 2014s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 11.352863 seconds. 2014s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 2014s DMRG::solve_fock : Accuracy = 1.99840144432528e-15 2019s DMRG::solve_fock : Accuracy = 0 2024s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 11.2094 seconds. 2024s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 2025s DMRG::solve_fock : Accuracy = 0 2031s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 2036s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 11.483878 seconds. 2036s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 2037s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 2043s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 2050s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 14.162401 seconds. 2050s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 2051s DMRG::solve_fock : Accuracy = 0 2057s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 2062s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 11.810641 seconds. 2062s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 2063s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 2069s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 2076s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 13.390481 seconds. 2076s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 2076s DMRG::solve_fock : Accuracy = 1.88737914186277e-15 2083s DMRG::solve_fock : Accuracy = 0 2089s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 13.157413 seconds. 2089s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 2090s DMRG::solve_fock : Accuracy = 0 2096s DMRG::solve_fock : Accuracy = 1.38777878078145e-16 2101s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 11.807073 seconds. 2101s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 2102s DMRG::solve_fock : Accuracy = 4.44089209850063e-15 2108s DMRG::solve_fock : Accuracy = 2.88657986402541e-15 2113s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 11.922655 seconds. 2114s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 2114s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 2119s DMRG::solve_fock : Accuracy = 6.10622663543836e-16 2125s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 11.741623 seconds. 2125s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 2125s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 2131s DMRG::solve_fock : Accuracy = 6.10622663543836e-16 2137s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 11.817908 seconds. 2137s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 2137s Info on DMRG::operators rm call to system: 0 2137s CASPT2 : Deviation from pseudocanonical = 3.11380805106406 2138s No file /tmp/CheMPS2_eri_temp.h5 found. 2138s CASPT2 : Deviation from pseudocanonical = 2.10356021332542e-15 2138s CASPT2 : Old size V_SD space = 7826 2139s CASPT2 : Wall time tensors = 0.492802 seconds 2146s CASPT2 : New size V_SD space = 7766 2146s CASPT2 : Wall time diag(ovlp) = 7.482423 seconds 2146s CASPT2 : Solution algorithm = Davidson 2146s CASPT2 : Minimum(diagonal) = 1.24525740057214 2146s CASPT2 : Number of iterations = 13 2146s CASPT2 : Residual norm = 3.5507717537487e-11 2146s CASPT2 : Reference weight = 0.971378386054941 2146s CASPT2 : Wall time solution = 0.290763 seconds 2146s CASPT2 : E2 [DIAGONAL] = -0.11618699516232 2146s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484093035 2146s CASPT2 : E2 [VARIATIONAL] = -0.116979484093041 2146s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992113 2146s Info on system( rm CheMPS2_DIIS.h5 ) = 0 2146s 2147s autopkgtest [11:38:49]: test bintest: -----------------------] 2148s autopkgtest [11:38:50]: test bintest: - - - - - - - - - - results - - - - - - - - - - 2148s bintest PASS 2148s autopkgtest [11:38:50]: @@@@@@@@@@@@@@@@@@@@ summary 2148s libtest PASS 2148s pytest PASS 2148s bintest PASS 2166s Creating nova instance adt-noble-arm64-chemps2-20240316-110302-juju-7f2275-prod-proposed-migration-environment-3 from image adt/ubuntu-noble-arm64-server-20240316.img (UUID 9d2e92bf-2787-45c2-ae22-99fb4bcc175e)...