0s autopkgtest [02:43:51]: starting date and time: 2025-11-14 02:43:51+0000 0s autopkgtest [02:43:51]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [02:43:51]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.8usv2oow/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:numpy --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=numpy/1:2.3.4+ds-3ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-s390x --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@bos03-s390x-12.secgroup --name adt-resolute-s390x-chemps2-20251114-024350-juju-7f2275-prod-proposed-migration-environment-2-ab8f0924-ca58-42ec-b9ac-662a74765035 --image adt/ubuntu-resolute-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-proposed-migration-s390x -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-s390x-chemps2-20251114-024350-juju-7f2275-prod-proposed-migration-environment-2-ab8f0924-ca58-42ec-b9ac-662a74765035 from image adt/ubuntu-resolute-s390x-server-20251113.img (UUID 92cb8c0c-0192-4ef0-af56-a7b160e515c3)... 8s nova [E] nova boot failed (attempt #0): 8s nova [E] DEBUG (extension:189) found extension EntryPoint.parse('v1password = swiftclient.authv1:PasswordLoader') 8s DEBUG (extension:189) found extension EntryPoint.parse('noauth = cinderclient.contrib.noauth:CinderNoAuthLoader') 8s DEBUG (extension:189) found extension EntryPoint.parse('admin_token = keystoneauth1.loading._plugins.admin_token:AdminToken') 8s DEBUG (extension:189) found extension EntryPoint.parse('none = keystoneauth1.loading._plugins.noauth:NoAuth') 8s DEBUG (extension:189) found extension EntryPoint.parse('password = keystoneauth1.loading._plugins.identity.generic:Password') 8s DEBUG (extension:189) found extension EntryPoint.parse('token = keystoneauth1.loading._plugins.identity.generic:Token') 8s DEBUG (extension:189) found extension EntryPoint.parse('v2password = keystoneauth1.loading._plugins.identity.v2:Password') 8s DEBUG (extension:189) found extension EntryPoint.parse('v2token = keystoneauth1.loading._plugins.identity.v2:Token') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3adfspassword = keystoneauth1.extras._saml2._loading:ADFSPassword') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3applicationcredential = keystoneauth1.loading._plugins.identity.v3:ApplicationCredential') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3fedkerb = keystoneauth1.extras.kerberos._loading:MappedKerberos') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3kerberos = keystoneauth1.extras.kerberos._loading:Kerberos') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3multifactor = keystoneauth1.loading._plugins.identity.v3:MultiFactor') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3oauth1 = keystoneauth1.extras.oauth1._loading:V3OAuth1') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3oidcaccesstoken = keystoneauth1.loading._plugins.identity.v3:OpenIDConnectAccessToken') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3oidcauthcode = keystoneauth1.loading._plugins.identity.v3:OpenIDConnectAuthorizationCode') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3oidcclientcredentials = keystoneauth1.loading._plugins.identity.v3:OpenIDConnectClientCredentials') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3oidcpassword = keystoneauth1.loading._plugins.identity.v3:OpenIDConnectPassword') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3password = keystoneauth1.loading._plugins.identity.v3:Password') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3samlpassword = keystoneauth1.extras._saml2._loading:Saml2Password') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3token = keystoneauth1.loading._plugins.identity.v3:Token') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3tokenlessauth = keystoneauth1.loading._plugins.identity.v3:TokenlessAuth') 8s DEBUG (extension:189) found extension EntryPoint.parse('v3totp = keystoneauth1.loading._plugins.identity.v3:TOTP') 8s DEBUG (session:517) REQ: curl -g -i -X GET https://keystone.ps6.canonical.com:5000/v3 -H "Accept: application/json" -H "User-Agent: nova keystoneauth1/4.0.0 python-requests/2.22.0 CPython/3.8.10" 8s DEBUG (connectionpool:962) Starting new HTTPS connection (1): keystone.ps6.canonical.com:5000 8s DEBUG (connectionpool:429) https://keystone.ps6.canonical.com:5000 "GET /v3 HTTP/1.1" 200 267 8s DEBUG (session:548) RESP: [200] Connection: Keep-Alive Content-Length: 267 Content-Type: application/json Date: Fri, 14 Nov 2025 02:43:58 GMT Keep-Alive: timeout=75, max=1000 Server: Apache/2.4.52 (Ubuntu) Vary: X-Auth-Token x-openstack-request-id: req-2fc6ce1e-e80d-4ea2-8cea-fbf616966de9 8s DEBUG (session:580) RESP BODY: {"version": {"id": "v3.14", "status": "stable", "updated": "2020-04-07T00:00:00Z", "links": [{"rel": "self", "href": "https://keystone.ps6.canonical.com:5000/v3/"}], "media-types": [{"base": "application/json", "type": "application/vnd.openstack.identity-v3+json"}]}} 8s DEBUG (session:946) GET call to https://keystone.ps6.canonical.com:5000/v3 used request id req-2fc6ce1e-e80d-4ea2-8cea-fbf616966de9 8s DEBUG (base:182) Making authentication request to https://keystone.ps6.canonical.com:5000/v3/auth/tokens 8s DEBUG (shell:822) Unable to establish connection to https://keystone.ps6.canonical.com:5000/v3/auth/tokens: ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response')) 8s Traceback (most recent call last): 8s File "/usr/lib/python3/dist-packages/urllib3/connectionpool.py", line 666, in urlopen 8s httplib_response = self._make_request( 8s File "/usr/lib/python3/dist-packages/urllib3/connectionpool.py", line 422, in _make_request 8s six.raise_from(e, None) 8s File "", line 3, in raise_from 8s File "/usr/lib/python3/dist-packages/urllib3/connectionpool.py", line 417, in _make_request 8s httplib_response = conn.getresponse() 8s File "/usr/lib/python3.8/http/client.py", line 1348, in getresponse 8s response.begin() 8s File "/usr/lib/python3.8/http/client.py", line 316, in begin 8s version, status, reason = self._read_status() 8s File "/usr/lib/python3.8/http/client.py", line 285, in _read_status 8s raise RemoteDisconnected("Remote end closed connection without" 8s http.client.RemoteDisconnected: Remote end closed connection without response 8s 8s During handling of the above exception, another exception occurred: 8s 8s Traceback (most recent call last): 8s File "/usr/lib/python3/dist-packages/requests/adapters.py", line 439, in send 8s resp = conn.urlopen( 8s File "/usr/lib/python3/dist-packages/urllib3/connectionpool.py", line 720, in urlopen 8s retries = retries.increment( 8s File "/usr/lib/python3/dist-packages/urllib3/util/retry.py", line 402, in increment 8s raise six.reraise(type(error), error, _stacktrace) 8s File "/usr/lib/python3/dist-packages/six.py", line 702, in reraise 8s raise value.with_traceback(tb) 8s File "/usr/lib/python3/dist-packages/urllib3/connectionpool.py", line 666, in urlopen 8s httplib_response = self._make_request( 8s File "/usr/lib/python3/dist-packages/urllib3/connectionpool.py", line 422, in _make_request 8s six.raise_from(e, None) 8s File "", line 3, in raise_from 8s File "/usr/lib/python3/dist-packages/urllib3/connectionpool.py", line 417, in _make_request 8s httplib_response = conn.getresponse() 8s File "/usr/lib/python3.8/http/client.py", line 1348, in getresponse 8s response.begin() 8s File "/usr/lib/python3.8/http/client.py", line 316, in begin 8s version, status, reason = self._read_status() 8s File "/usr/lib/python3.8/http/client.py", line 285, in _read_status 8s raise RemoteDisconnected("Remote end closed connection without" 8s urllib3.exceptions.ProtocolError: ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response')) 8s 8s During handling of the above exception, another exception occurred: 8s 8s Traceback (most recent call last): 8s File "/usr/lib/python3/dist-packages/keystoneauth1/session.py", line 1004, in _send_request 8s resp = self.session.request(method, url, **kwargs) 8s File "/usr/lib/python3/dist-packages/requests/sessions.py", line 535, in request 8s resp = self.send(prep, **send_kwargs) 8s File "/usr/lib/python3/dist-packages/requests/sessions.py", line 648, in send 8s r = adapter.send(request, **kwargs) 8s File "/usr/lib/python3/dist-packages/requests/adapters.py", line 498, in send 8s raise ConnectionError(err, request=request) 8s requests.exceptions.ConnectionError: ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response')) 8s 8s During handling of the above exception, another exception occurred: 8s 8s Traceback (most recent call last): 8s File "/usr/lib/python3/dist-packages/novaclient/shell.py", line 820, in main 8s OpenStackComputeShell().main(argv) 8s File "/usr/lib/python3/dist-packages/novaclient/shell.py", line 688, in main 8s api_version = api_versions.discover_version(self.cs, api_version) 8s File "/usr/lib/python3/dist-packages/novaclient/api_versions.py", line 260, in discover_version 8s server_start_version, server_end_version = _get_server_version_range( 8s File "/usr/lib/python3/dist-packages/novaclient/api_versions.py", line 242, in _get_server_version_range 8s version = client.versions.get_current() 8s File "/usr/lib/python3/dist-packages/novaclient/v2/versions.py", line 70, in get_current 8s return self._get_current() 8s File "/usr/lib/python3/dist-packages/novaclient/v2/versions.py", line 52, in _get_current 8s url = "%s" % self.api.client.get_endpoint() 8s File "/usr/lib/python3/dist-packages/keystoneauth1/adapter.py", line 282, in get_endpoint 8s return self.session.get_endpoint(auth or self.auth, **kwargs) 8s File "/usr/lib/python3/dist-packages/keystoneauth1/session.py", line 1225, in get_endpoint 8s return auth.get_endpoint(self, **kwargs) 8s File "/usr/lib/python3/dist-packages/keystoneauth1/identity/base.py", line 375, in get_endpoint 8s endpoint_data = self.get_endpoint_data( 8s File "/usr/lib/python3/dist-packages/keystoneauth1/identity/base.py", line 271, in get_endpoint_data 8s service_catalog = self.get_access(session).service_catalog 8s File "/usr/lib/python3/dist-packages/keystoneauth1/identity/base.py", line 134, in get_access 8s self.auth_ref = self.get_auth_ref(session) 8s File "/usr/lib/python3/dist-packages/keystoneauth1/identity/generic/base.py", line 208, in get_auth_ref 8s return self._plugin.get_auth_ref(session, **kwargs) 8s File "/usr/lib/python3/dist-packages/keystoneauth1/identity/v3/base.py", line 183, in get_auth_ref 8s resp = session.post(token_url, json=body, headers=headers, 8s File "/usr/lib/python3/dist-packages/keystoneauth1/session.py", line 1131, in post 8s return self.request(url, 'POST', **kwargs) 8s File "/usr/lib/python3/dist-packages/keystoneauth1/session.py", line 913, in request 8s resp = send(**kwargs) 8s File "/usr/lib/python3/dist-packages/keystoneauth1/session.py", line 1020, in _send_request 8s raise exceptions.ConnectFailure(msg) 8s keystoneauth1.exceptions.connection.ConnectFailure: Unable to establish connection to https://keystone.ps6.canonical.com:5000/v3/auth/tokens: ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response')) 8s ERROR (ConnectFailure): Unable to establish connection to https://keystone.ps6.canonical.com:5000/v3/auth/tokens: ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response')) 356s autopkgtest [02:49:47]: testbed dpkg architecture: s390x 356s autopkgtest [02:49:47]: testbed apt version: 3.1.11 356s autopkgtest [02:49:47]: @@@@@@@@@@@@@@@@@@@@ test bed setup 356s autopkgtest [02:49:47]: testbed release detected to be: None 357s autopkgtest [02:49:48]: updating testbed package index (apt update) 358s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [87.8 kB] 358s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 358s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 358s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 358s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [22.4 kB] 358s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [81.6 kB] 358s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [765 kB] 358s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [9848 B] 358s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x Packages [137 kB] 358s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/restricted s390x Packages [940 B] 358s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/universe s390x Packages [419 kB] 358s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse s390x Packages [10.1 kB] 359s Fetched 1534 kB in 1s (1540 kB/s) 360s Reading package lists... 360s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 360s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 361s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 361s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 361s Reading package lists... 361s Reading package lists... 362s Building dependency tree... 362s Reading state information... 362s Calculating upgrade... 362s The following packages will be upgraded: 362s 3cpio cron cron-daemon-common libcap2 libcap2-bin libpam-cap liburcu8t64 362s libxml2-16 lto-disabled-list 362s 9 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 362s Need to get 1198 kB of archives. 362s After this operation, 28.7 kB disk space will be freed. 362s Get:1 http://ftpmaster.internal/ubuntu resolute/main s390x cron s390x 3.0pl1-200ubuntu1 [89.7 kB] 362s Get:2 http://ftpmaster.internal/ubuntu resolute/main s390x libcap2 s390x 1:2.75-10ubuntu1 [33.0 kB] 362s Get:3 http://ftpmaster.internal/ubuntu resolute/main s390x libpam-cap s390x 1:2.75-10ubuntu1 [12.9 kB] 362s Get:4 http://ftpmaster.internal/ubuntu resolute/main s390x libcap2-bin s390x 1:2.75-10ubuntu1 [33.9 kB] 362s Get:5 http://ftpmaster.internal/ubuntu resolute/main s390x libxml2-16 s390x 2.15.1+dfsg-0.3 [616 kB] 363s Get:6 http://ftpmaster.internal/ubuntu resolute/main s390x cron-daemon-common all 3.0pl1-200ubuntu1 [15.7 kB] 363s Get:7 http://ftpmaster.internal/ubuntu resolute/main s390x liburcu8t64 s390x 0.15.5-1 [66.5 kB] 363s Get:8 http://ftpmaster.internal/ubuntu resolute/main s390x 3cpio s390x 0.12.0-1ubuntu1 [319 kB] 363s Get:9 http://ftpmaster.internal/ubuntu resolute/main s390x lto-disabled-list all 72 [12.4 kB] 363s dpkg-preconfigure: unable to re-open stdin: No such file or directory 363s Fetched 1198 kB in 1s (1399 kB/s) 363s (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 ... 61309 files and directories currently installed.) 363s Preparing to unpack .../cron_3.0pl1-200ubuntu1_s390x.deb ... 363s Unpacking cron (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 363s Preparing to unpack .../libcap2_1%3a2.75-10ubuntu1_s390x.deb ... 363s Unpacking libcap2:s390x (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 363s Setting up libcap2:s390x (1:2.75-10ubuntu1) ... 363s (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 ... 61309 files and directories currently installed.) 363s Preparing to unpack .../0-libpam-cap_1%3a2.75-10ubuntu1_s390x.deb ... 364s Unpacking libpam-cap:s390x (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 364s Preparing to unpack .../1-libcap2-bin_1%3a2.75-10ubuntu1_s390x.deb ... 364s Unpacking libcap2-bin (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 364s Preparing to unpack .../2-libxml2-16_2.15.1+dfsg-0.3_s390x.deb ... 364s Unpacking libxml2-16:s390x (2.15.1+dfsg-0.3) over (2.14.5+dfsg-0.2build1) ... 364s Preparing to unpack .../3-cron-daemon-common_3.0pl1-200ubuntu1_all.deb ... 364s Unpacking cron-daemon-common (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 364s Preparing to unpack .../4-liburcu8t64_0.15.5-1_s390x.deb ... 364s Unpacking liburcu8t64:s390x (0.15.5-1) over (0.15.4-1) ... 364s Preparing to unpack .../5-3cpio_0.12.0-1ubuntu1_s390x.deb ... 364s Unpacking 3cpio (0.12.0-1ubuntu1) over (0.11.0-2ubuntu2) ... 364s Preparing to unpack .../6-lto-disabled-list_72_all.deb ... 364s Unpacking lto-disabled-list (72) over (71) ... 364s Setting up liburcu8t64:s390x (0.15.5-1) ... 364s Setting up 3cpio (0.12.0-1ubuntu1) ... 364s Setting up lto-disabled-list (72) ... 364s Setting up libxml2-16:s390x (2.15.1+dfsg-0.3) ... 364s Setting up libcap2-bin (1:2.75-10ubuntu1) ... 364s Setting up libpam-cap:s390x (1:2.75-10ubuntu1) ... 364s Setting up cron-daemon-common (3.0pl1-200ubuntu1) ... 364s Setting up cron (3.0pl1-200ubuntu1) ... 365s Processing triggers for libc-bin (2.42-2ubuntu2) ... 365s Processing triggers for man-db (2.13.1-1) ... 367s autopkgtest [02:49:58]: upgrading testbed (apt dist-upgrade and autopurge) 367s Reading package lists... 367s Building dependency tree... 367s Reading state information... 367s Calculating upgrade... 367s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 368s Reading package lists... 368s Building dependency tree... 368s Reading state information... 368s Solving dependencies... 368s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 368s autopkgtest [02:49:59]: rebooting testbed after setup commands that affected boot 385s autopkgtest [02:50:16]: testbed running kernel: Linux 6.17.0-5-generic #5-Ubuntu SMP Mon Sep 22 08:56:47 UTC 2025 388s autopkgtest [02:50:19]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 392s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (dsc) [2570 B] 392s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (tar) [1250 kB] 392s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (diff) [15.4 kB] 393s gpgv: Signature made Sun Mar 16 13:28:47 2025 UTC 393s gpgv: using RSA key 9CA877749FAB2E4FA96862ECDC686A27B43481B0 393s gpgv: Can't check signature: No public key 393s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-4.dsc: no acceptable signature found 393s autopkgtest [02:50:24]: testing package chemps2 version 1.8.12-4 393s autopkgtest [02:50:24]: build not needed 396s autopkgtest [02:50:27]: test libtest: preparing testbed 396s Reading package lists... 396s Building dependency tree... 396s Reading state information... 396s Solving dependencies... 396s The following NEW packages will be installed: 396s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-s390x-linux-gnu 396s cpp-s390x-linux-gnu g++ g++-15 g++-15-s390x-linux-gnu g++-s390x-linux-gnu 396s gcc gcc-15 gcc-15-s390x-linux-gnu gcc-s390x-linux-gnu hdf5-helpers 396s krb5-multidev libaec-dev libaec0 libasan8 libblas3 libbrotli-dev libcc1-0 396s libchemps2-3t64 libchemps2-dev libcurl4-openssl-dev libevent-2.1-7t64 396s libgcc-15-dev libgfortran5 libgmp-dev libgmpxx4ldbl libgnutls-dane0t64 396s libgnutls-openssl27t64 libgnutls28-dev libgomp1 libgssrpc4t64 libhdf5-310 396s libhdf5-cpp-310 libhdf5-dev libhdf5-fortran-310 libhdf5-hl-310 396s libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 libidn2-dev libisl23 libitm1 396s libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev 396s libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev 396s liblapack3 libldap-dev libmpc3 libnghttp2-dev libp11-kit-dev libpkgconf3 396s libpsl-dev librhash1 librtmp-dev libssh2-1-dev libssl-dev libstdc++-15-dev 396s libsz2 libtasn1-6-dev libubsan1 libunbound8 libzstd-dev nettle-dev pkgconf 396s pkgconf-bin python3-all python3-chemps2 python3-numpy python3-numpy-dev 396s zlib1g-dev 397s 0 upgraded, 82 newly installed, 0 to remove and 0 not upgraded. 397s Need to get 93.2 MB of archives. 397s After this operation, 333 MB of additional disk space will be used. 397s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x python3-numpy-dev s390x 1:2.3.4+ds-3ubuntu1 [146 kB] 397s Get:2 http://ftpmaster.internal/ubuntu resolute/main s390x libblas3 s390x 3.12.1-7 [254 kB] 397s Get:3 http://ftpmaster.internal/ubuntu resolute/main s390x libgfortran5 s390x 15.2.0-7ubuntu1 [629 kB] 397s Get:4 http://ftpmaster.internal/ubuntu resolute/main s390x liblapack3 s390x 3.12.1-7 [2983 kB] 398s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x python3-numpy s390x 1:2.3.4+ds-3ubuntu1 [5302 kB] 399s Get:6 http://ftpmaster.internal/ubuntu resolute/main s390x libgomp1 s390x 15.2.0-7ubuntu1 [154 kB] 399s Get:7 http://ftpmaster.internal/ubuntu resolute/universe s390x libaec0 s390x 1.1.4-2 [26.1 kB] 399s Get:8 http://ftpmaster.internal/ubuntu resolute/universe s390x libsz2 s390x 1.1.4-2 [5628 B] 399s Get:9 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-310 s390x 1.14.5+repack-4 [1472 kB] 399s Get:10 http://ftpmaster.internal/ubuntu resolute/universe s390x libchemps2-3t64 s390x 1.8.12-4 [667 kB] 399s Get:11 http://ftpmaster.internal/ubuntu resolute/universe s390x chemps2 s390x 1.8.12-4 [28.0 kB] 399s Get:12 http://ftpmaster.internal/ubuntu resolute/main s390x cmake-data all 3.31.6-2ubuntu6 [2295 kB] 399s Get:13 http://ftpmaster.internal/ubuntu resolute/main s390x libjsoncpp26 s390x 1.9.6-4 [79.9 kB] 399s Get:14 http://ftpmaster.internal/ubuntu resolute/main s390x librhash1 s390x 1.4.6-1 [137 kB] 399s Get:15 http://ftpmaster.internal/ubuntu resolute/main s390x cmake s390x 3.31.6-2ubuntu6 [13.2 MB] 401s Get:16 http://ftpmaster.internal/ubuntu resolute/main s390x libisl23 s390x 0.27-1 [704 kB] 402s Get:17 http://ftpmaster.internal/ubuntu resolute/main s390x libmpc3 s390x 1.3.1-2 [57.4 kB] 402s Get:18 http://ftpmaster.internal/ubuntu resolute/main s390x cpp-15-s390x-linux-gnu s390x 15.2.0-7ubuntu1 [10.2 MB] 404s Get:19 http://ftpmaster.internal/ubuntu resolute/main s390x cpp-15 s390x 15.2.0-7ubuntu1 [1022 B] 404s Get:20 http://ftpmaster.internal/ubuntu resolute/main s390x cpp-s390x-linux-gnu s390x 4:15.2.0-4ubuntu1 [5746 B] 404s Get:21 http://ftpmaster.internal/ubuntu resolute/main s390x cpp s390x 4:15.2.0-4ubuntu1 [22.4 kB] 404s Get:22 http://ftpmaster.internal/ubuntu resolute/main s390x libcc1-0 s390x 15.2.0-7ubuntu1 [50.0 kB] 404s Get:23 http://ftpmaster.internal/ubuntu resolute/main s390x libitm1 s390x 15.2.0-7ubuntu1 [30.9 kB] 404s Get:24 http://ftpmaster.internal/ubuntu resolute/main s390x libasan8 s390x 15.2.0-7ubuntu1 [2968 kB] 405s Get:25 http://ftpmaster.internal/ubuntu resolute/main s390x libubsan1 s390x 15.2.0-7ubuntu1 [1211 kB] 405s Get:26 http://ftpmaster.internal/ubuntu resolute/main s390x libgcc-15-dev s390x 15.2.0-7ubuntu1 [1045 kB] 405s Get:27 http://ftpmaster.internal/ubuntu resolute/main s390x gcc-15-s390x-linux-gnu s390x 15.2.0-7ubuntu1 [19.9 MB] 406s Get:28 http://ftpmaster.internal/ubuntu resolute/main s390x gcc-15 s390x 15.2.0-7ubuntu1 [513 kB] 406s Get:29 http://ftpmaster.internal/ubuntu resolute/main s390x gcc-s390x-linux-gnu s390x 4:15.2.0-4ubuntu1 [1208 B] 406s Get:30 http://ftpmaster.internal/ubuntu resolute/main s390x gcc s390x 4:15.2.0-4ubuntu1 [5018 B] 406s Get:31 http://ftpmaster.internal/ubuntu resolute/main s390x libstdc++-15-dev s390x 15.2.0-7ubuntu1 [2659 kB] 407s Get:32 http://ftpmaster.internal/ubuntu resolute/main s390x g++-15-s390x-linux-gnu s390x 15.2.0-7ubuntu1 [11.7 MB] 407s Get:33 http://ftpmaster.internal/ubuntu resolute/main s390x g++-15 s390x 15.2.0-7ubuntu1 [23.7 kB] 407s Get:34 http://ftpmaster.internal/ubuntu resolute/main s390x g++-s390x-linux-gnu s390x 4:15.2.0-4ubuntu1 [956 B] 407s Get:35 http://ftpmaster.internal/ubuntu resolute/main s390x g++ s390x 4:15.2.0-4ubuntu1 [1078 B] 407s Get:36 http://ftpmaster.internal/ubuntu resolute/universe s390x hdf5-helpers s390x 1.14.5+repack-4 [17.1 kB] 407s Get:37 http://ftpmaster.internal/ubuntu resolute/main s390x comerr-dev s390x 2.1-1.47.2-3ubuntu2 [44.8 kB] 407s Get:38 http://ftpmaster.internal/ubuntu resolute/main s390x libgssrpc4t64 s390x 1.21.3-5ubuntu2 [58.7 kB] 407s Get:39 http://ftpmaster.internal/ubuntu resolute/main s390x libkadm5clnt-mit12 s390x 1.21.3-5ubuntu2 [40.6 kB] 408s Get:40 http://ftpmaster.internal/ubuntu resolute/main s390x libkdb5-10t64 s390x 1.21.3-5ubuntu2 [41.9 kB] 408s Get:41 http://ftpmaster.internal/ubuntu resolute/main s390x libkadm5srv-mit12 s390x 1.21.3-5ubuntu2 [54.9 kB] 408s Get:42 http://ftpmaster.internal/ubuntu resolute/main s390x krb5-multidev s390x 1.21.3-5ubuntu2 [125 kB] 408s Get:43 http://ftpmaster.internal/ubuntu resolute/main s390x libbrotli-dev s390x 1.1.0-2build6 [398 kB] 408s Get:44 http://ftpmaster.internal/ubuntu resolute/universe s390x libchemps2-dev s390x 1.8.12-4 [728 kB] 408s Get:45 http://ftpmaster.internal/ubuntu resolute/main s390x libidn2-dev s390x 2.3.8-4 [122 kB] 408s Get:46 http://ftpmaster.internal/ubuntu resolute/main s390x libkrb5-dev s390x 1.21.3-5ubuntu2 [11.9 kB] 408s Get:47 http://ftpmaster.internal/ubuntu resolute/main s390x libldap-dev s390x 2.6.10+dfsg-1ubuntu2 [314 kB] 408s Get:48 http://ftpmaster.internal/ubuntu resolute/main s390x libpkgconf3 s390x 1.8.1-4build1 [31.3 kB] 408s Get:49 http://ftpmaster.internal/ubuntu resolute/main s390x pkgconf-bin s390x 1.8.1-4build1 [21.8 kB] 408s Get:50 http://ftpmaster.internal/ubuntu resolute/main s390x pkgconf s390x 1.8.1-4build1 [16.8 kB] 408s Get:51 http://ftpmaster.internal/ubuntu resolute/main s390x libnghttp2-dev s390x 1.64.0-1.1ubuntu1 [121 kB] 408s Get:52 http://ftpmaster.internal/ubuntu resolute/main s390x libpsl-dev s390x 0.21.2-1.1build1 [77.3 kB] 409s Get:53 http://ftpmaster.internal/ubuntu resolute/main s390x libgmpxx4ldbl s390x 2:6.3.0+dfsg-5ubuntu1 [10.1 kB] 409s Get:54 http://ftpmaster.internal/ubuntu resolute/main s390x libgmp-dev s390x 2:6.3.0+dfsg-5ubuntu1 [423 kB] 409s Get:55 http://ftpmaster.internal/ubuntu resolute/main s390x libevent-2.1-7t64 s390x 2.1.12-stable-10build1 [144 kB] 409s Get:56 http://ftpmaster.internal/ubuntu resolute/main s390x libunbound8 s390x 1.22.0-2ubuntu4 [459 kB] 409s Get:57 http://ftpmaster.internal/ubuntu resolute/main s390x libgnutls-dane0t64 s390x 3.8.9-3ubuntu2 [24.5 kB] 409s Get:58 http://ftpmaster.internal/ubuntu resolute/main s390x libgnutls-openssl27t64 s390x 3.8.9-3ubuntu2 [24.5 kB] 409s Get:59 http://ftpmaster.internal/ubuntu resolute/main s390x libp11-kit-dev s390x 0.25.9-2 [29.3 kB] 409s Get:60 http://ftpmaster.internal/ubuntu resolute/main s390x libtasn1-6-dev s390x 4.20.0-2build1 [94.7 kB] 409s Get:61 http://ftpmaster.internal/ubuntu resolute/main s390x nettle-dev s390x 3.10.2-1 [1196 kB] 409s Get:62 http://ftpmaster.internal/ubuntu resolute/main s390x libgnutls28-dev s390x 3.8.9-3ubuntu2 [1013 kB] 409s Get:63 http://ftpmaster.internal/ubuntu resolute/main s390x zlib1g-dev s390x 1:1.3.dfsg+really1.3.1-1ubuntu2 [897 kB] 409s Get:64 http://ftpmaster.internal/ubuntu resolute/main s390x librtmp-dev s390x 2.4+20151223.gitfa8646d.1-3 [69.2 kB] 410s Get:65 http://ftpmaster.internal/ubuntu resolute/main s390x libssl-dev s390x 3.5.3-1ubuntu2 [2601 kB] 410s Get:66 http://ftpmaster.internal/ubuntu resolute/main s390x libssh2-1-dev s390x 1.11.1-1build1 [286 kB] 410s Get:67 http://ftpmaster.internal/ubuntu resolute/main s390x libzstd-dev s390x 1.5.7+dfsg-2 [415 kB] 410s Get:68 http://ftpmaster.internal/ubuntu resolute/main s390x libcurl4-openssl-dev s390x 8.14.1-2ubuntu1 [538 kB] 410s Get:69 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-cpp-310 s390x 1.14.5+repack-4 [117 kB] 410s Get:70 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-fortran-310 s390x 1.14.5+repack-4 [115 kB] 410s Get:71 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-hl-310 s390x 1.14.5+repack-4 [60.9 kB] 410s Get:72 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-hl-fortran-310 s390x 1.14.5+repack-4 [32.3 kB] 410s Get:73 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-hl-cpp-310 s390x 1.14.5+repack-4 [11.7 kB] 410s Get:74 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg-turbo8 s390x 2.1.5-4ubuntu2 [147 kB] 410s Get:75 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg-turbo8-dev s390x 2.1.5-4ubuntu2 [281 kB] 410s Get:76 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg8 s390x 8c-2ubuntu11 [2146 B] 411s Get:77 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg8-dev s390x 8c-2ubuntu11 [1484 B] 411s Get:78 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg-dev s390x 8c-2ubuntu11 [1484 B] 411s Get:79 http://ftpmaster.internal/ubuntu resolute/universe s390x libaec-dev s390x 1.1.4-2 [23.5 kB] 411s Get:80 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-dev s390x 1.14.5+repack-4 [3385 kB] 411s Get:81 http://ftpmaster.internal/ubuntu resolute/main s390x python3-all s390x 3.13.7-1 [886 B] 411s Get:82 http://ftpmaster.internal/ubuntu resolute/universe s390x python3-chemps2 s390x 1.8.12-4 [122 kB] 411s Fetched 93.2 MB in 14s (6427 kB/s) 411s Selecting previously unselected package python3-numpy-dev:s390x. 412s (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 ... 61308 files and directories currently installed.) 412s Preparing to unpack .../00-python3-numpy-dev_1%3a2.3.4+ds-3ubuntu1_s390x.deb ... 412s Unpacking python3-numpy-dev:s390x (1:2.3.4+ds-3ubuntu1) ... 412s Selecting previously unselected package libblas3:s390x. 412s Preparing to unpack .../01-libblas3_3.12.1-7_s390x.deb ... 412s Unpacking libblas3:s390x (3.12.1-7) ... 412s Selecting previously unselected package libgfortran5:s390x. 412s Preparing to unpack .../02-libgfortran5_15.2.0-7ubuntu1_s390x.deb ... 412s Unpacking libgfortran5:s390x (15.2.0-7ubuntu1) ... 412s Selecting previously unselected package liblapack3:s390x. 412s Preparing to unpack .../03-liblapack3_3.12.1-7_s390x.deb ... 412s Unpacking liblapack3:s390x (3.12.1-7) ... 412s Selecting previously unselected package python3-numpy. 412s Preparing to unpack .../04-python3-numpy_1%3a2.3.4+ds-3ubuntu1_s390x.deb ... 412s Unpacking python3-numpy (1:2.3.4+ds-3ubuntu1) ... 412s Selecting previously unselected package libgomp1:s390x. 412s Preparing to unpack .../05-libgomp1_15.2.0-7ubuntu1_s390x.deb ... 412s Unpacking libgomp1:s390x (15.2.0-7ubuntu1) ... 412s Selecting previously unselected package libaec0:s390x. 412s Preparing to unpack .../06-libaec0_1.1.4-2_s390x.deb ... 412s Unpacking libaec0:s390x (1.1.4-2) ... 412s Selecting previously unselected package libsz2:s390x. 412s Preparing to unpack .../07-libsz2_1.1.4-2_s390x.deb ... 412s Unpacking libsz2:s390x (1.1.4-2) ... 412s Selecting previously unselected package libhdf5-310:s390x. 412s Preparing to unpack .../08-libhdf5-310_1.14.5+repack-4_s390x.deb ... 412s Unpacking libhdf5-310:s390x (1.14.5+repack-4) ... 412s Selecting previously unselected package libchemps2-3t64:s390x. 412s Preparing to unpack .../09-libchemps2-3t64_1.8.12-4_s390x.deb ... 412s Unpacking libchemps2-3t64:s390x (1.8.12-4) ... 412s Selecting previously unselected package chemps2. 412s Preparing to unpack .../10-chemps2_1.8.12-4_s390x.deb ... 412s Unpacking chemps2 (1.8.12-4) ... 412s Selecting previously unselected package cmake-data. 412s Preparing to unpack .../11-cmake-data_3.31.6-2ubuntu6_all.deb ... 412s Unpacking cmake-data (3.31.6-2ubuntu6) ... 412s Selecting previously unselected package libjsoncpp26:s390x. 412s Preparing to unpack .../12-libjsoncpp26_1.9.6-4_s390x.deb ... 412s Unpacking libjsoncpp26:s390x (1.9.6-4) ... 412s Selecting previously unselected package librhash1:s390x. 412s Preparing to unpack .../13-librhash1_1.4.6-1_s390x.deb ... 412s Unpacking librhash1:s390x (1.4.6-1) ... 412s Selecting previously unselected package cmake. 412s Preparing to unpack .../14-cmake_3.31.6-2ubuntu6_s390x.deb ... 412s Unpacking cmake (3.31.6-2ubuntu6) ... 412s Selecting previously unselected package libisl23:s390x. 412s Preparing to unpack .../15-libisl23_0.27-1_s390x.deb ... 412s Unpacking libisl23:s390x (0.27-1) ... 412s Selecting previously unselected package libmpc3:s390x. 412s Preparing to unpack .../16-libmpc3_1.3.1-2_s390x.deb ... 412s Unpacking libmpc3:s390x (1.3.1-2) ... 412s Selecting previously unselected package cpp-15-s390x-linux-gnu. 412s Preparing to unpack .../17-cpp-15-s390x-linux-gnu_15.2.0-7ubuntu1_s390x.deb ... 412s Unpacking cpp-15-s390x-linux-gnu (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package cpp-15. 413s Preparing to unpack .../18-cpp-15_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking cpp-15 (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package cpp-s390x-linux-gnu. 413s Preparing to unpack .../19-cpp-s390x-linux-gnu_4%3a15.2.0-4ubuntu1_s390x.deb ... 413s Unpacking cpp-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 413s Selecting previously unselected package cpp. 413s Preparing to unpack .../20-cpp_4%3a15.2.0-4ubuntu1_s390x.deb ... 413s Unpacking cpp (4:15.2.0-4ubuntu1) ... 413s Selecting previously unselected package libcc1-0:s390x. 413s Preparing to unpack .../21-libcc1-0_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking libcc1-0:s390x (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package libitm1:s390x. 413s Preparing to unpack .../22-libitm1_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking libitm1:s390x (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package libasan8:s390x. 413s Preparing to unpack .../23-libasan8_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking libasan8:s390x (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package libubsan1:s390x. 413s Preparing to unpack .../24-libubsan1_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking libubsan1:s390x (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package libgcc-15-dev:s390x. 413s Preparing to unpack .../25-libgcc-15-dev_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking libgcc-15-dev:s390x (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package gcc-15-s390x-linux-gnu. 413s Preparing to unpack .../26-gcc-15-s390x-linux-gnu_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking gcc-15-s390x-linux-gnu (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package gcc-15. 413s Preparing to unpack .../27-gcc-15_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking gcc-15 (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package gcc-s390x-linux-gnu. 413s Preparing to unpack .../28-gcc-s390x-linux-gnu_4%3a15.2.0-4ubuntu1_s390x.deb ... 413s Unpacking gcc-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 413s Selecting previously unselected package gcc. 413s Preparing to unpack .../29-gcc_4%3a15.2.0-4ubuntu1_s390x.deb ... 413s Unpacking gcc (4:15.2.0-4ubuntu1) ... 413s Selecting previously unselected package libstdc++-15-dev:s390x. 413s Preparing to unpack .../30-libstdc++-15-dev_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking libstdc++-15-dev:s390x (15.2.0-7ubuntu1) ... 413s Selecting previously unselected package g++-15-s390x-linux-gnu. 413s Preparing to unpack .../31-g++-15-s390x-linux-gnu_15.2.0-7ubuntu1_s390x.deb ... 413s Unpacking g++-15-s390x-linux-gnu (15.2.0-7ubuntu1) ... 414s Selecting previously unselected package g++-15. 414s Preparing to unpack .../32-g++-15_15.2.0-7ubuntu1_s390x.deb ... 414s Unpacking g++-15 (15.2.0-7ubuntu1) ... 414s Selecting previously unselected package g++-s390x-linux-gnu. 414s Preparing to unpack .../33-g++-s390x-linux-gnu_4%3a15.2.0-4ubuntu1_s390x.deb ... 414s Unpacking g++-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 414s Selecting previously unselected package g++. 414s Preparing to unpack .../34-g++_4%3a15.2.0-4ubuntu1_s390x.deb ... 414s Unpacking g++ (4:15.2.0-4ubuntu1) ... 414s Selecting previously unselected package hdf5-helpers. 414s Preparing to unpack .../35-hdf5-helpers_1.14.5+repack-4_s390x.deb ... 414s Unpacking hdf5-helpers (1.14.5+repack-4) ... 414s Selecting previously unselected package comerr-dev:s390x. 414s Preparing to unpack .../36-comerr-dev_2.1-1.47.2-3ubuntu2_s390x.deb ... 414s Unpacking comerr-dev:s390x (2.1-1.47.2-3ubuntu2) ... 414s Selecting previously unselected package libgssrpc4t64:s390x. 414s Preparing to unpack .../37-libgssrpc4t64_1.21.3-5ubuntu2_s390x.deb ... 414s Unpacking libgssrpc4t64:s390x (1.21.3-5ubuntu2) ... 414s Selecting previously unselected package libkadm5clnt-mit12:s390x. 414s Preparing to unpack .../38-libkadm5clnt-mit12_1.21.3-5ubuntu2_s390x.deb ... 414s Unpacking libkadm5clnt-mit12:s390x (1.21.3-5ubuntu2) ... 414s Selecting previously unselected package libkdb5-10t64:s390x. 414s Preparing to unpack .../39-libkdb5-10t64_1.21.3-5ubuntu2_s390x.deb ... 414s Unpacking libkdb5-10t64:s390x (1.21.3-5ubuntu2) ... 414s Selecting previously unselected package libkadm5srv-mit12:s390x. 414s Preparing to unpack .../40-libkadm5srv-mit12_1.21.3-5ubuntu2_s390x.deb ... 414s Unpacking libkadm5srv-mit12:s390x (1.21.3-5ubuntu2) ... 414s Selecting previously unselected package krb5-multidev:s390x. 414s Preparing to unpack .../41-krb5-multidev_1.21.3-5ubuntu2_s390x.deb ... 414s Unpacking krb5-multidev:s390x (1.21.3-5ubuntu2) ... 414s Selecting previously unselected package libbrotli-dev:s390x. 414s Preparing to unpack .../42-libbrotli-dev_1.1.0-2build6_s390x.deb ... 414s Unpacking libbrotli-dev:s390x (1.1.0-2build6) ... 414s Selecting previously unselected package libchemps2-dev. 414s Preparing to unpack .../43-libchemps2-dev_1.8.12-4_s390x.deb ... 414s Unpacking libchemps2-dev (1.8.12-4) ... 414s Selecting previously unselected package libidn2-dev:s390x. 414s Preparing to unpack .../44-libidn2-dev_2.3.8-4_s390x.deb ... 414s Unpacking libidn2-dev:s390x (2.3.8-4) ... 414s Selecting previously unselected package libkrb5-dev:s390x. 414s Preparing to unpack .../45-libkrb5-dev_1.21.3-5ubuntu2_s390x.deb ... 414s Unpacking libkrb5-dev:s390x (1.21.3-5ubuntu2) ... 414s Selecting previously unselected package libldap-dev:s390x. 414s Preparing to unpack .../46-libldap-dev_2.6.10+dfsg-1ubuntu2_s390x.deb ... 414s Unpacking libldap-dev:s390x (2.6.10+dfsg-1ubuntu2) ... 414s Selecting previously unselected package libpkgconf3:s390x. 414s Preparing to unpack .../47-libpkgconf3_1.8.1-4build1_s390x.deb ... 414s Unpacking libpkgconf3:s390x (1.8.1-4build1) ... 414s Selecting previously unselected package pkgconf-bin. 414s Preparing to unpack .../48-pkgconf-bin_1.8.1-4build1_s390x.deb ... 414s Unpacking pkgconf-bin (1.8.1-4build1) ... 414s Selecting previously unselected package pkgconf:s390x. 414s Preparing to unpack .../49-pkgconf_1.8.1-4build1_s390x.deb ... 414s Unpacking pkgconf:s390x (1.8.1-4build1) ... 414s Selecting previously unselected package libnghttp2-dev:s390x. 414s Preparing to unpack .../50-libnghttp2-dev_1.64.0-1.1ubuntu1_s390x.deb ... 414s Unpacking libnghttp2-dev:s390x (1.64.0-1.1ubuntu1) ... 414s Selecting previously unselected package libpsl-dev:s390x. 414s Preparing to unpack .../51-libpsl-dev_0.21.2-1.1build1_s390x.deb ... 414s Unpacking libpsl-dev:s390x (0.21.2-1.1build1) ... 414s Selecting previously unselected package libgmpxx4ldbl:s390x. 414s Preparing to unpack .../52-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_s390x.deb ... 414s Unpacking libgmpxx4ldbl:s390x (2:6.3.0+dfsg-5ubuntu1) ... 414s Selecting previously unselected package libgmp-dev:s390x. 414s Preparing to unpack .../53-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_s390x.deb ... 414s Unpacking libgmp-dev:s390x (2:6.3.0+dfsg-5ubuntu1) ... 414s Selecting previously unselected package libevent-2.1-7t64:s390x. 414s Preparing to unpack .../54-libevent-2.1-7t64_2.1.12-stable-10build1_s390x.deb ... 414s Unpacking libevent-2.1-7t64:s390x (2.1.12-stable-10build1) ... 414s Selecting previously unselected package libunbound8:s390x. 414s Preparing to unpack .../55-libunbound8_1.22.0-2ubuntu4_s390x.deb ... 414s Unpacking libunbound8:s390x (1.22.0-2ubuntu4) ... 414s Selecting previously unselected package libgnutls-dane0t64:s390x. 414s Preparing to unpack .../56-libgnutls-dane0t64_3.8.9-3ubuntu2_s390x.deb ... 414s Unpacking libgnutls-dane0t64:s390x (3.8.9-3ubuntu2) ... 414s Selecting previously unselected package libgnutls-openssl27t64:s390x. 414s Preparing to unpack .../57-libgnutls-openssl27t64_3.8.9-3ubuntu2_s390x.deb ... 414s Unpacking libgnutls-openssl27t64:s390x (3.8.9-3ubuntu2) ... 414s Selecting previously unselected package libp11-kit-dev:s390x. 414s Preparing to unpack .../58-libp11-kit-dev_0.25.9-2_s390x.deb ... 414s Unpacking libp11-kit-dev:s390x (0.25.9-2) ... 414s Selecting previously unselected package libtasn1-6-dev:s390x. 414s Preparing to unpack .../59-libtasn1-6-dev_4.20.0-2build1_s390x.deb ... 414s Unpacking libtasn1-6-dev:s390x (4.20.0-2build1) ... 414s Selecting previously unselected package nettle-dev:s390x. 414s Preparing to unpack .../60-nettle-dev_3.10.2-1_s390x.deb ... 414s Unpacking nettle-dev:s390x (3.10.2-1) ... 414s Selecting previously unselected package libgnutls28-dev:s390x. 414s Preparing to unpack .../61-libgnutls28-dev_3.8.9-3ubuntu2_s390x.deb ... 414s Unpacking libgnutls28-dev:s390x (3.8.9-3ubuntu2) ... 414s Selecting previously unselected package zlib1g-dev:s390x. 414s Preparing to unpack .../62-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_s390x.deb ... 414s Unpacking zlib1g-dev:s390x (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 414s Selecting previously unselected package librtmp-dev:s390x. 414s Preparing to unpack .../63-librtmp-dev_2.4+20151223.gitfa8646d.1-3_s390x.deb ... 414s Unpacking librtmp-dev:s390x (2.4+20151223.gitfa8646d.1-3) ... 414s Selecting previously unselected package libssl-dev:s390x. 414s Preparing to unpack .../64-libssl-dev_3.5.3-1ubuntu2_s390x.deb ... 414s Unpacking libssl-dev:s390x (3.5.3-1ubuntu2) ... 414s Selecting previously unselected package libssh2-1-dev:s390x. 414s Preparing to unpack .../65-libssh2-1-dev_1.11.1-1build1_s390x.deb ... 414s Unpacking libssh2-1-dev:s390x (1.11.1-1build1) ... 414s Selecting previously unselected package libzstd-dev:s390x. 414s Preparing to unpack .../66-libzstd-dev_1.5.7+dfsg-2_s390x.deb ... 414s Unpacking libzstd-dev:s390x (1.5.7+dfsg-2) ... 414s Selecting previously unselected package libcurl4-openssl-dev:s390x. 414s Preparing to unpack .../67-libcurl4-openssl-dev_8.14.1-2ubuntu1_s390x.deb ... 414s Unpacking libcurl4-openssl-dev:s390x (8.14.1-2ubuntu1) ... 414s Selecting previously unselected package libhdf5-cpp-310:s390x. 414s Preparing to unpack .../68-libhdf5-cpp-310_1.14.5+repack-4_s390x.deb ... 414s Unpacking libhdf5-cpp-310:s390x (1.14.5+repack-4) ... 414s Selecting previously unselected package libhdf5-fortran-310:s390x. 414s Preparing to unpack .../69-libhdf5-fortran-310_1.14.5+repack-4_s390x.deb ... 414s Unpacking libhdf5-fortran-310:s390x (1.14.5+repack-4) ... 414s Selecting previously unselected package libhdf5-hl-310:s390x. 414s Preparing to unpack .../70-libhdf5-hl-310_1.14.5+repack-4_s390x.deb ... 414s Unpacking libhdf5-hl-310:s390x (1.14.5+repack-4) ... 414s Selecting previously unselected package libhdf5-hl-fortran-310:s390x. 414s Preparing to unpack .../71-libhdf5-hl-fortran-310_1.14.5+repack-4_s390x.deb ... 414s Unpacking libhdf5-hl-fortran-310:s390x (1.14.5+repack-4) ... 414s Selecting previously unselected package libhdf5-hl-cpp-310:s390x. 414s Preparing to unpack .../72-libhdf5-hl-cpp-310_1.14.5+repack-4_s390x.deb ... 414s Unpacking libhdf5-hl-cpp-310:s390x (1.14.5+repack-4) ... 414s Selecting previously unselected package libjpeg-turbo8:s390x. 414s Preparing to unpack .../73-libjpeg-turbo8_2.1.5-4ubuntu2_s390x.deb ... 414s Unpacking libjpeg-turbo8:s390x (2.1.5-4ubuntu2) ... 414s Selecting previously unselected package libjpeg-turbo8-dev:s390x. 414s Preparing to unpack .../74-libjpeg-turbo8-dev_2.1.5-4ubuntu2_s390x.deb ... 414s Unpacking libjpeg-turbo8-dev:s390x (2.1.5-4ubuntu2) ... 414s Selecting previously unselected package libjpeg8:s390x. 414s Preparing to unpack .../75-libjpeg8_8c-2ubuntu11_s390x.deb ... 414s Unpacking libjpeg8:s390x (8c-2ubuntu11) ... 414s Selecting previously unselected package libjpeg8-dev:s390x. 414s Preparing to unpack .../76-libjpeg8-dev_8c-2ubuntu11_s390x.deb ... 414s Unpacking libjpeg8-dev:s390x (8c-2ubuntu11) ... 414s Selecting previously unselected package libjpeg-dev:s390x. 414s Preparing to unpack .../77-libjpeg-dev_8c-2ubuntu11_s390x.deb ... 414s Unpacking libjpeg-dev:s390x (8c-2ubuntu11) ... 414s Selecting previously unselected package libaec-dev:s390x. 414s Preparing to unpack .../78-libaec-dev_1.1.4-2_s390x.deb ... 414s Unpacking libaec-dev:s390x (1.1.4-2) ... 414s Selecting previously unselected package libhdf5-dev. 414s Preparing to unpack .../79-libhdf5-dev_1.14.5+repack-4_s390x.deb ... 414s Unpacking libhdf5-dev (1.14.5+repack-4) ... 414s Selecting previously unselected package python3-all. 414s Preparing to unpack .../80-python3-all_3.13.7-1_s390x.deb ... 414s Unpacking python3-all (3.13.7-1) ... 414s Selecting previously unselected package python3-chemps2:s390x. 414s Preparing to unpack .../81-python3-chemps2_1.8.12-4_s390x.deb ... 414s Unpacking python3-chemps2:s390x (1.8.12-4) ... 415s Setting up libgnutls-openssl27t64:s390x (3.8.9-3ubuntu2) ... 415s Setting up libzstd-dev:s390x (1.5.7+dfsg-2) ... 415s Setting up hdf5-helpers (1.14.5+repack-4) ... 415s Setting up libevent-2.1-7t64:s390x (2.1.12-stable-10build1) ... 415s Setting up python3-all (3.13.7-1) ... 415s Setting up libgomp1:s390x (15.2.0-7ubuntu1) ... 415s Setting up libaec0:s390x (1.1.4-2) ... 415s Setting up libpsl-dev:s390x (0.21.2-1.1build1) ... 415s Setting up libblas3:s390x (3.12.1-7) ... 415s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 415s Setting up libunbound8:s390x (1.22.0-2ubuntu4) ... 415s Setting up libpkgconf3:s390x (1.8.1-4build1) ... 415s Setting up libgmpxx4ldbl:s390x (2:6.3.0+dfsg-5ubuntu1) ... 415s Setting up libgnutls-dane0t64:s390x (3.8.9-3ubuntu2) ... 415s Setting up libgssrpc4t64:s390x (1.21.3-5ubuntu2) ... 415s Setting up libjsoncpp26:s390x (1.9.6-4) ... 415s Setting up libldap-dev:s390x (2.6.10+dfsg-1ubuntu2) ... 415s Setting up comerr-dev:s390x (2.1-1.47.2-3ubuntu2) ... 415s Setting up libssl-dev:s390x (3.5.3-1ubuntu2) ... 415s Setting up libmpc3:s390x (1.3.1-2) ... 415s Setting up python3-numpy-dev:s390x (1:2.3.4+ds-3ubuntu1) ... 415s Setting up pkgconf-bin (1.8.1-4build1) ... 415s Setting up libjpeg-turbo8:s390x (2.1.5-4ubuntu2) ... 415s Setting up libidn2-dev:s390x (2.3.8-4) ... 415s Setting up libgfortran5:s390x (15.2.0-7ubuntu1) ... 415s Setting up libubsan1:s390x (15.2.0-7ubuntu1) ... 415s Setting up zlib1g-dev:s390x (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 415s Setting up libasan8:s390x (15.2.0-7ubuntu1) ... 415s Setting up cmake-data (3.31.6-2ubuntu6) ... 415s Setting up librhash1:s390x (1.4.6-1) ... 415s Setting up libisl23:s390x (0.27-1) ... 415s Setting up libtasn1-6-dev:s390x (4.20.0-2build1) ... 415s Setting up libcc1-0:s390x (15.2.0-7ubuntu1) ... 415s Setting up libbrotli-dev:s390x (1.1.0-2build6) ... 415s Setting up libp11-kit-dev:s390x (0.25.9-2) ... 415s Setting up libsz2:s390x (1.1.4-2) ... 415s Setting up libitm1:s390x (15.2.0-7ubuntu1) ... 415s Setting up libkadm5clnt-mit12:s390x (1.21.3-5ubuntu2) ... 415s Setting up libjpeg8:s390x (8c-2ubuntu11) ... 415s Setting up libjpeg-turbo8-dev:s390x (2.1.5-4ubuntu2) ... 415s Setting up liblapack3:s390x (3.12.1-7) ... 415s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 415s Setting up libgcc-15-dev:s390x (15.2.0-7ubuntu1) ... 415s Setting up libgmp-dev:s390x (2:6.3.0+dfsg-5ubuntu1) ... 415s Setting up nettle-dev:s390x (3.10.2-1) ... 415s Setting up libkdb5-10t64:s390x (1.21.3-5ubuntu2) ... 415s Setting up libaec-dev:s390x (1.1.4-2) ... 415s Setting up pkgconf:s390x (1.8.1-4build1) ... 415s Setting up libstdc++-15-dev:s390x (15.2.0-7ubuntu1) ... 415s Setting up libssh2-1-dev:s390x (1.11.1-1build1) ... 415s Setting up python3-numpy (1:2.3.4+ds-3ubuntu1) ... 416s Setting up libhdf5-310:s390x (1.14.5+repack-4) ... 416s Setting up cpp-15-s390x-linux-gnu (15.2.0-7ubuntu1) ... 416s Setting up libkadm5srv-mit12:s390x (1.21.3-5ubuntu2) ... 416s Setting up cmake (3.31.6-2ubuntu6) ... 416s Setting up libjpeg8-dev:s390x (8c-2ubuntu11) ... 416s Setting up libhdf5-fortran-310:s390x (1.14.5+repack-4) ... 416s Setting up gcc-15-s390x-linux-gnu (15.2.0-7ubuntu1) ... 416s Setting up krb5-multidev:s390x (1.21.3-5ubuntu2) ... 416s Setting up libhdf5-cpp-310:s390x (1.14.5+repack-4) ... 416s Setting up g++-15-s390x-linux-gnu (15.2.0-7ubuntu1) ... 416s Setting up libgnutls28-dev:s390x (3.8.9-3ubuntu2) ... 416s Setting up libnghttp2-dev:s390x (1.64.0-1.1ubuntu1) ... 416s Setting up libhdf5-hl-310:s390x (1.14.5+repack-4) ... 416s Setting up cpp-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 416s Setting up libjpeg-dev:s390x (8c-2ubuntu11) ... 416s Setting up libkrb5-dev:s390x (1.21.3-5ubuntu2) ... 416s Setting up gcc-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 416s Setting up librtmp-dev:s390x (2.4+20151223.gitfa8646d.1-3) ... 416s Setting up libchemps2-3t64:s390x (1.8.12-4) ... 416s Setting up chemps2 (1.8.12-4) ... 416s Setting up cpp-15 (15.2.0-7ubuntu1) ... 416s Setting up cpp (4:15.2.0-4ubuntu1) ... 416s Setting up python3-chemps2:s390x (1.8.12-4) ... 416s Setting up libhdf5-hl-cpp-310:s390x (1.14.5+repack-4) ... 416s Setting up libhdf5-hl-fortran-310:s390x (1.14.5+repack-4) ... 416s Setting up libchemps2-dev (1.8.12-4) ... 416s Setting up g++-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 416s Setting up gcc-15 (15.2.0-7ubuntu1) ... 416s Setting up libcurl4-openssl-dev:s390x (8.14.1-2ubuntu1) ... 416s Setting up libhdf5-dev (1.14.5+repack-4) ... 416s update-alternatives: using /usr/lib/s390x-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/s390x-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 416s Setting up g++-15 (15.2.0-7ubuntu1) ... 416s Setting up gcc (4:15.2.0-4ubuntu1) ... 416s Setting up g++ (4:15.2.0-4ubuntu1) ... 416s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 416s Processing triggers for libc-bin (2.42-2ubuntu2) ... 416s Processing triggers for man-db (2.13.1-1) ... 417s Processing triggers for install-info (7.2-5) ... 419s autopkgtest [02:50:50]: test libtest: [----------------------- 419s 419s SRCDIR="$(pwd)" 419s cd $AUTOPKGTEST_TMP 419s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 419s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 419s cp $SRCDIR/debian/tests/CMakeLists.txt . 419s 419s cmake . 419s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 419s Compatibility with CMake < 3.10 will be removed from a future version of 419s CMake. 419s 419s Update the VERSION argument value. Or, use the ... syntax 419s to tell CMake that the project requires at least but has been updated 419s to work with policies introduced by or earlier. 419s 419s 419s -- The C compiler identification is GNU 15.2.0 419s -- The CXX compiler identification is GNU 15.2.0 419s -- Detecting C compiler ABI info 419s -- Detecting C compiler ABI info - done 419s -- Check for working C compiler: /usr/bin/cc - skipped 419s -- Detecting C compile features 419s -- Detecting C compile features - done 419s -- Detecting CXX compiler ABI info 419s -- Detecting CXX compiler ABI info - done 420s make 420s -- Check for working CXX compiler: /usr/bin/c++ - skipped 420s -- Detecting CXX compile features 420s -- Detecting CXX compile features - done 420s -- Configuring done (0.3s) 420s -- Generating done (0.0s) 420s -- Build files have been written to: /tmp/autopkgtest.iEzSqg/autopkgtest_tmp 420s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 420s [100%] Linking CXX executable upstream 421s [100%] Built target upstream 421s make test 421s Running tests... 421s Test project /tmp/autopkgtest.iEzSqg/autopkgtest_tmp 421s Start 1: upstream 432s 1/1 Test #1: upstream ......................... Passed 11.55 sec 432s 432s 100% tests passed, 0 tests failed out of 1 432s 432s Total Test time (real) = 11.55 sec 432s 432s 432s autopkgtest [02:51:03]: test libtest: -----------------------] 433s autopkgtest [02:51:04]: test libtest: - - - - - - - - - - results - - - - - - - - - - 433s libtest PASS 433s autopkgtest [02:51:04]: test pytest: preparing testbed 434s Reading package lists... 434s Building dependency tree... 434s Reading state information... 434s Solving dependencies... 434s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 436s autopkgtest [02:51:07]: test pytest: [----------------------- 436s 436s SRCDIR="$(pwd)" 436s cd $AUTOPKGTEST_TMP 436s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 436s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 436s 436s python3 pytest.py 436s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 436s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 436s 436s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 436s Copyright (C) 2013-2021 Sebastian Wouters 436s 436s This program is free software; you can redistribute it and/or modify 436s it under the terms of the GNU General Public License as published by 436s the Free Software Foundation; either version 2 of the License, or 436s (at your option) any later version. 436s 436s This program is distributed in the hope that it will be useful, 436s but WITHOUT ANY WARRANTY; without even the implied warranty of 436s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 436s GNU General Public License for more details. 436s 436s You should have received a copy of the GNU General Public License along 436s with this program; if not, write to the Free Software Foundation, Inc., 436s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 436s 436s Stats: nIt(DAVIDSON) = 11 436s Energy at sites (7, 8) is -28.1874808778828 436s Stats: nIt(DAVIDSON) = 16 436s Energy at sites (6, 7) is -31.325751517263 436s Stats: nIt(DAVIDSON) = 29 436s Energy at sites (5, 6) is -36.5107667371028 436s Stats: nIt(DAVIDSON) = 27 436s Energy at sites (4, 5) is -38.075266744405 436s Stats: nIt(DAVIDSON) = 30 436s Energy at sites (3, 4) is -39.8011443765388 436s Stats: nIt(DAVIDSON) = 12 436s Energy at sites (2, 3) is -39.8012334256499 436s Stats: nIt(DAVIDSON) = 2 436s Energy at sites (1, 2) is -39.801233420777 436s ****************************************************************** 436s *** Information on left sweep 0 of instruction 0: 436s *** Elapsed wall time = 0.30153 seconds 436s *** |--> S.join = 0.001132 seconds 436s *** |--> S.solve = 0.283655 seconds 436s *** |--> S.split = 0.001017 seconds 436s *** |--> Tensor update = 0.01564 seconds 436s *** |--> create = 0.004638 seconds 436s *** |--> destroy = 0.000312 seconds 436s *** |--> disk write = 0.003892 seconds 436s *** |--> disk read = 0.002625 seconds 436s *** |--> calc = 0.004166 seconds 436s *** Disk write bandwidth = 84.3467594785779 MB/s 436s *** Disk read bandwidth = 125.494094122024 MB/s 436s *** Minimum energy = -39.8012334256499 436s *** Maximum discarded weight = 0 436s ****************************************************************** 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (0, 1) is -39.801233420777 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (1, 2) is -39.801233420777 436s Stats: nIt(DAVIDSON) = 3 436s Energy at sites (2, 3) is -39.8012334256527 436s Stats: nIt(DAVIDSON) = 7 436s Energy at sites (3, 4) is -39.8012848686649 436s Stats: nIt(DAVIDSON) = 10 436s Energy at sites (4, 5) is -39.8067855321515 436s Stats: nIt(DAVIDSON) = 3 436s Energy at sites (5, 6) is -39.8067840160699 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (6, 7) is -39.80678401607 436s ****************************************************************** 436s *** Information on right sweep 0 of instruction 0: 436s *** Elapsed wall time = 0.085352 seconds 436s *** |--> S.join = 0.000352 seconds 436s *** |--> S.solve = 0.069243 seconds 436s *** |--> S.split = 0.000938 seconds 436s *** |--> Tensor update = 0.014777 seconds 436s *** |--> create = 0.00475 seconds 436s *** |--> destroy = 0.00031 seconds 436s *** |--> disk write = 0.003241 seconds 436s *** |--> disk read = 0.003205 seconds 436s *** |--> calc = 0.00326 seconds 436s *** Disk write bandwidth = 87.0706710650648 MB/s 436s *** Disk read bandwidth = 102.426704490055 MB/s 436s *** Minimum energy = -39.8067855321515 436s *** Maximum discarded weight = 4.89781560745162e-06 436s *** Energy difference with respect to previous leftright sweep = 39.80678401607 436s ****************************************************************** 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (7, 8) is -39.8067840160699 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (6, 7) is -39.8067840160684 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (5, 6) is -39.8067840160633 436s Stats: nIt(DAVIDSON) = 5 436s Energy at sites (4, 5) is -39.8067855321527 436s Stats: nIt(DAVIDSON) = 6 436s Energy at sites (3, 4) is -39.8068100631349 436s Stats: nIt(DAVIDSON) = 4 436s Energy at sites (2, 3) is -39.806785443506 436s Stats: nIt(DAVIDSON) = 2 436s Energy at sites (1, 2) is -39.8067854423076 436s ****************************************************************** 436s *** Information on left sweep 1 of instruction 0: 436s *** Elapsed wall time = 0.071121 seconds 436s *** |--> S.join = 0.000481 seconds 436s *** |--> S.solve = 0.050338 seconds 436s *** |--> S.split = 0.000894 seconds 436s *** |--> Tensor update = 0.019376 seconds 436s *** |--> create = 0.004475 seconds 436s *** |--> destroy = 0.000285 seconds 436s *** |--> disk write = 0.002946 seconds 436s *** |--> disk read = 0.002527 seconds 436s *** |--> calc = 0.009134 seconds 436s *** Disk write bandwidth = 94.3496610870672 MB/s 436s *** Disk read bandwidth = 111.672356518352 MB/s 436s *** Minimum energy = -39.8068100631349 436s *** Maximum discarded weight = 3.71569264665054e-06 436s ****************************************************************** 436s Stats: nIt(DAVIDSON) = 2 436s Energy at sites (0, 1) is -39.8067854422389 436s Stats: nIt(DAVIDSON) = 2 436s Energy at sites (1, 2) is -39.8067854423078 436s Stats: nIt(DAVIDSON) = 3 436s Energy at sites (2, 3) is -39.8067854435086 436s Stats: nIt(DAVIDSON) = 6 436s Energy at sites (3, 4) is -39.8068100629736 436s Stats: nIt(DAVIDSON) = 5 436s Energy at sites (4, 5) is -39.8067888431637 436s Stats: nIt(DAVIDSON) = 3 436s Energy at sites (5, 6) is -39.8067870281165 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (6, 7) is -39.8067870281045 436s ****************************************************************** 436s *** Information on right sweep 1 of instruction 0: 436s *** Elapsed wall time = 0.07456 seconds 436s *** |--> S.join = 0.000459 seconds 436s *** |--> S.solve = 0.055876 seconds 436s *** |--> S.split = 0.001015 seconds 436s *** |--> Tensor update = 0.017172 seconds 436s *** |--> create = 0.005109 seconds 436s *** |--> destroy = 0.00038 seconds 436s *** |--> disk write = 0.00338 seconds 436s *** |--> disk read = 0.003017 seconds 436s *** |--> calc = 0.005266 seconds 436s *** Disk write bandwidth = 83.1468570867234 MB/s 436s *** Disk read bandwidth = 92.1293011476633 MB/s 436s *** Minimum energy = -39.8068100629736 436s *** Maximum discarded weight = 3.71562873827508e-06 436s *** Energy difference with respect to previous leftright sweep = 3.01203458263899e-06 436s ****************************************************************** 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (7, 8) is -39.8067870281017 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (6, 7) is -39.8067870281017 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (5, 6) is -39.8067870280995 437s Stats: nIt(DAVIDSON) = 4 437s Energy at sites (4, 5) is -39.8067888431434 437s Stats: nIt(DAVIDSON) = 6 437s Energy at sites (3, 4) is -39.8068101132496 437s Stats: nIt(DAVIDSON) = 4 437s Energy at sites (2, 3) is -39.8067854953907 437s Stats: nIt(DAVIDSON) = 2 437s Energy at sites (1, 2) is -39.8067854942316 437s ****************************************************************** 437s *** Information on left sweep 2 of instruction 0: 437s *** Elapsed wall time = 0.057906 seconds 437s *** |--> S.join = 0.0004 seconds 437s *** |--> S.solve = 0.04271 seconds 437s *** |--> S.split = 0.00078 seconds 437s *** |--> Tensor update = 0.013988 seconds 437s *** |--> create = 0.004537 seconds 437s *** |--> destroy = 0.000404 seconds 437s *** |--> disk write = 0.002889 seconds 437s *** |--> disk read = 0.002726 seconds 437s *** |--> calc = 0.003428 seconds 437s *** Disk write bandwidth = 96.2111808800623 MB/s 437s *** Disk read bandwidth = 103.094782447955 MB/s 437s *** Minimum energy = -39.8068101132496 437s *** Maximum discarded weight = 3.71439679922784e-06 437s ****************************************************************** 437s Stats: nIt(DAVIDSON) = 2 437s Energy at sites (0, 1) is -39.8067854941993 437s Stats: nIt(DAVIDSON) = 2 437s Energy at sites (1, 2) is -39.8067854942317 437s Stats: nIt(DAVIDSON) = 3 437s Energy at sites (2, 3) is -39.8067854953935 437s Stats: nIt(DAVIDSON) = 6 437s Energy at sites (3, 4) is -39.8068100999984 437s Stats: nIt(DAVIDSON) = 5 437s Energy at sites (4, 5) is -39.8067888436735 437s Stats: nIt(DAVIDSON) = 3 437s Energy at sites (5, 6) is -39.8067870284957 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (6, 7) is -39.806787028484 437s ****************************************************************** 437s *** Information on right sweep 2 of instruction 0: 437s *** Elapsed wall time = 0.06113 seconds 437s *** |--> S.join = 0.001482 seconds 437s *** |--> S.solve = 0.04498 seconds 437s *** |--> S.split = 0.001083 seconds 437s *** |--> Tensor update = 0.013547 seconds 437s *** |--> create = 0.004557 seconds 437s *** |--> destroy = 0.000417 seconds 437s *** |--> disk write = 0.002844 seconds 437s *** |--> disk read = 0.002678 seconds 437s *** |--> calc = 0.003045 seconds 437s *** Disk write bandwidth = 98.2405264166337 MB/s 437s *** Disk read bandwidth = 103.791673473674 MB/s 437s *** Minimum energy = -39.8068100999984 437s *** Maximum discarded weight = 3.71544449581314e-06 437s *** Energy difference with respect to previous leftright sweep = 3.79451137177966e-10 437s ****************************************************************** 437s *** Information on completed instruction 0: 437s *** The reduced virtual dimension DSU(2) = 30 437s *** The total number of reduced MPS variables = 1171 437s *** Minimum energy encountered during all instructions = -39.8068101132496 437s *** Minimum energy encountered during the last sweep = -39.8068100999984 437s *** Maximum discarded weight during the last sweep = 3.71544449581314e-06 437s ****************************************************************** 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (7, 8) is -39.8067870284806 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (6, 7) is -39.8067870284806 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (5, 6) is -39.8067870284807 437s Stats: nIt(DAVIDSON) = 4 437s Energy at sites (4, 5) is -39.8067888436532 437s Stats: nIt(DAVIDSON) = 6 437s Energy at sites (3, 4) is -39.8068129878725 437s Stats: nIt(DAVIDSON) = 4 437s Energy at sites (2, 3) is -39.8068131148421 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (1, 2) is -39.8068131148421 437s ****************************************************************** 437s *** Information on left sweep 0 of instruction 1: 437s *** Elapsed wall time = 0.089874 seconds 437s *** |--> S.join = 0.000298 seconds 437s *** |--> S.solve = 0.067259 seconds 437s *** |--> S.split = 0.002369 seconds 437s *** |--> Tensor update = 0.019908 seconds 437s *** |--> create = 0.004874 seconds 437s *** |--> destroy = 0.000748 seconds 437s *** |--> disk write = 0.003522 seconds 437s *** |--> disk read = 0.002786 seconds 437s *** |--> calc = 0.006947 seconds 437s *** Disk write bandwidth = 246.555950071648 MB/s 437s *** Disk read bandwidth = 100.285734791424 MB/s 437s *** Minimum energy = -39.8068131148421 437s *** Maximum discarded weight = 0 437s ****************************************************************** 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (0, 1) is -39.8068131148421 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (1, 2) is -39.8068131148421 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (2, 3) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (3, 4) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (4, 5) is -39.8068131148421 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (5, 6) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (6, 7) is -39.8068131148422 437s ****************************************************************** 437s *** Information on right sweep 0 of instruction 1: 437s *** Elapsed wall time = 0.03466 seconds 437s *** |--> S.join = 0.000383 seconds 437s *** |--> S.solve = 0.016214 seconds 437s *** |--> S.split = 0.00087 seconds 437s *** |--> Tensor update = 0.017159 seconds 437s *** |--> create = 0.004827 seconds 437s *** |--> destroy = 0.000495 seconds 437s *** |--> disk write = 0.003416 seconds 437s *** |--> disk read = 0.003104 seconds 437s *** |--> calc = 0.005308 seconds 437s *** Disk write bandwidth = 254.541705307972 MB/s 437s *** Disk read bandwidth = 279.758394378977 MB/s 437s *** Minimum energy = -39.8068131148422 437s *** Maximum discarded weight = 0 437s *** Energy difference with respect to previous leftright sweep = 2.60863581900139e-05 437s ****************************************************************** 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (7, 8) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (6, 7) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (5, 6) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (4, 5) is -39.8068131148421 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (3, 4) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (2, 3) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (1, 2) is -39.8068131148422 437s ****************************************************************** 437s *** Information on left sweep 1 of instruction 1: 437s *** Elapsed wall time = 0.037368 seconds 437s *** |--> S.join = 0.000452 seconds 437s *** |--> S.solve = 0.017192 seconds 437s *** |--> S.split = 0.000957 seconds 437s *** |--> Tensor update = 0.01874 seconds 437s *** |--> create = 0.00486 seconds 437s *** |--> destroy = 0.000444 seconds 437s *** |--> disk write = 0.003461 seconds 437s *** |--> disk read = 0.002938 seconds 437s *** |--> calc = 0.007028 seconds 437s *** Disk write bandwidth = 250.901489786866 MB/s 437s *** Disk read bandwidth = 295.954549125947 MB/s 437s *** Minimum energy = -39.8068131148422 437s *** Maximum discarded weight = 0 437s ****************************************************************** 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (0, 1) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (1, 2) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (2, 3) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (3, 4) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (4, 5) is -39.8068131148421 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (5, 6) is -39.8068131148422 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (6, 7) is -39.8068131148422 437s ****************************************************************** 437s *** Information on right sweep 1 of instruction 1: 437s *** Elapsed wall time = 0.035082 seconds 437s *** |--> S.join = 0.000649 seconds 437s *** |--> S.solve = 0.017131 seconds 437s *** |--> S.split = 0.000899 seconds 437s *** |--> Tensor update = 0.016374 seconds 437s *** |--> create = 0.004662 seconds 437s *** |--> destroy = 0.000421 seconds 437s *** |--> disk write = 0.003254 seconds 437s *** |--> disk read = 0.002694 seconds 437s *** |--> calc = 0.005334 seconds 437s *** Disk write bandwidth = 267.214033599272 MB/s 437s *** Disk read bandwidth = 322.334838957811 MB/s 437s *** Minimum energy = -39.8068131148422 437s *** Maximum discarded weight = 0 437s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 437s ****************************************************************** 437s *** Information on completed instruction 1: 437s *** The reduced virtual dimension DSU(2) = 1000 437s *** The total number of reduced MPS variables = 3039 437s *** Minimum energy encountered during all instructions = -39.8068131148422 437s *** Minimum energy encountered during the last sweep = -39.8068131148422 437s *** Maximum discarded weight during the last sweep = 0 437s ****************************************************************** 437s ******************************************** 437s *** 2-RDM and Correlations calculation *** 437s ******************************************** 437s N(N-1) = 90 437s Double trace of DMRG 2-RDM = 90 437s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148421 437s NOON of irrep A1 = [ 1.99996665503817 , 1.98461561898842 , 1.97509346894619 , 0.0231250679920632 , 0.020762100605911 ]. 437s NOON of irrep B1 = [ 1.97509347173896 , 0.0231250724429281 ]. 437s NOON of irrep B2 = [ 1.97509347179973 , 0.0231250724476299 ]. 437s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356264743389078 , 0.0847582829036665 , 0.120934372651297 , 0.11392982859594 , 0.107031839716411 , 0.108124274395846 , 0.103689943105732 , 0.108124274235315 , 0.103689943106586 ]. 437s Idistance(0) = 0.834026526774376 437s Idistance(1) = 2.05210403989906 437s Idistance(2) = 7.4439798910547 437s *************************************************** 437s *** Timing information 2-RDM and Correlations *** 437s *************************************************** 437s *** Elapsed wall time = 0.051341 seconds 437s *** |--> MPS gauge change = 0.000515 seconds 437s *** |--> Diagram calc = 0.010979 seconds 437s *** |--> Tensor update = 0.039581 seconds 437s *** |--> create = 0.010974 seconds 437s *** |--> destroy = 0.000839 seconds 437s *** |--> disk write = 0.007593 seconds 437s *** |--> disk read = 0.006531 seconds 437s *** |--> calc = 0.013613 seconds 437s *** Disk write bandwidth = 231.653055497251 MB/s 437s *** Disk read bandwidth = 269.321949225329 MB/s 437s *************************************************** 437s FCI::Startup : Number of variables in the FCI vector = 4076 437s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 437s FCI::matvec : Wall time = 0.003101 seconds 437s FCI::matvec : Wall time = 0.003774 seconds 437s FCI::matvec : Wall time = 0.003702 seconds 437s FCI::matvec : Wall time = 0.002754 seconds 437s FCI::matvec : Wall time = 0.003718 seconds 437s FCI::matvec : Wall time = 0.003439 seconds 437s FCI::matvec : Wall time = 0.003355 seconds 437s FCI::matvec : Wall time = 0.003106 seconds 437s FCI::matvec : Wall time = 0.002847 seconds 437s FCI::matvec : Wall time = 0.003393 seconds 437s FCI::matvec : Wall time = 0.002396 seconds 437s FCI::matvec : Wall time = 0.002375 seconds 437s FCI::matvec : Wall time = 0.003561 seconds 437s FCI::matvec : Wall time = 0.003777 seconds 437s FCI::matvec : Wall time = 0.003278 seconds 437s FCI::matvec : Wall time = 0.003045 seconds 437s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 437s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.04323363625724e-18 and intended S(S+1) = 0 437s FCI::Fill2RDM : Wall time = 0.017114 seconds 437s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 437s Info on DMRG::operators rm call to system: 0 437s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.1958177913311237e-06 437s ================> Did test 3 succeed : yes 437s 437s autopkgtest [02:51:08]: test pytest: -----------------------] 438s autopkgtest [02:51:09]: test pytest: - - - - - - - - - - results - - - - - - - - - - 438s pytest PASS 438s autopkgtest [02:51:09]: test bintest: preparing testbed 438s Reading package lists... 439s Building dependency tree... 439s Reading state information... 439s Solving dependencies... 439s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 440s autopkgtest [02:51:11]: test bintest: [----------------------- 440s 440s SRCDIR="$(pwd)" 440s cd $AUTOPKGTEST_TMP 440s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 440s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 440s 440s chemps2 --file=bintest.input 440s 440s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 440s 440s FCIDUMP = N2.CCPVDZ.FCIDUMP 440s GROUP = d2h 440s MULTIPLICITY = 1 440s NELECTRONS = 14 440s IRREP = Ag 440s EXCITATION = 0 440s SWEEP_STATES = [ 500 ; 1000 ] 440s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 440s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 440s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 440s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 440s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 440s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 440s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 440s SCF_STATE_AVG = FALSE 440s SCF_DIIS_THR = 0.01 440s SCF_GRAD_THR = 1e-07 440s SCF_MAX_ITER = 50 440s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 440s SCF_MOLDEN = 440s CASPT2_CALC = TRUE 440s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 440s CASPT2_IPEA = 0 440s CASPT2_IMAG = 0 440s CASPT2_CHECKPT = TRUE 440s CASPT2_CUMUL = FALSE 440s PRINT_CORR = FALSE 440s TMP_FOLDER = /tmp 440s 440s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 440s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 440s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 440s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 440s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 440s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 440s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 440s EdmistonRuedenberg::Optimize : Cost function at start = 6.36859149616612 440s Cost function at stop = 6.99966515471456 440s Gradient norm = 1.14467598728022e-15 after 10 iterations. 440s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.289228944810548 440s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958653996 440s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 440s 440s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 440s Copyright (C) 2013-2021 Sebastian Wouters 440s 440s This program is free software; you can redistribute it and/or modify 440s it under the terms of the GNU General Public License as published by 440s the Free Software Foundation; either version 2 of the License, or 440s (at your option) any later version. 440s 440s This program is distributed in the hope that it will be useful, 440s but WITHOUT ANY WARRANTY; without even the implied warranty of 440s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 440s GNU General Public License for more details. 440s 440s You should have received a copy of the GNU General Public License along 440s with this program; if not, write to the Free Software Foundation, Inc., 440s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 440s 441s Stats: nIt(DAVIDSON) = 8 441s Energy at sites (10, 11) is -102.772524237012 441s Stats: nIt(DAVIDSON) = 11 441s Energy at sites (9, 10) is -103.215324865902 441s Stats: nIt(DAVIDSON) = 11 441s Energy at sites (8, 9) is -103.895435804252 441s Stats: nIt(DAVIDSON) = 13 441s Energy at sites (7, 8) is -105.521218224339 441s Stats: nIt(DAVIDSON) = 26 441s Energy at sites (6, 7) is -107.774210778671 446s Stats: nIt(DAVIDSON) = 36 446s Energy at sites (5, 6) is -109.099684690804 447s Stats: nIt(DAVIDSON) = 7 447s Energy at sites (4, 5) is -109.099687575555 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (3, 4) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (2, 3) is -109.099687575555 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (1, 2) is -109.099687575556 447s ****************************************************************** 447s *** Information on left sweep 0 of instruction 0: 447s *** Elapsed wall time = 6.144118 seconds 447s *** |--> S.join = 0.004446 seconds 447s *** |--> S.solve = 5.890959 seconds 447s *** |--> S.split = 0.022883 seconds 447s *** |--> Tensor update = 0.225344 seconds 447s *** |--> create = 0.035149 seconds 447s *** |--> destroy = 0.002039 seconds 447s *** |--> disk write = 0.021715 seconds 447s *** |--> disk read = 0.014523 seconds 447s *** |--> calc = 0.151886 seconds 447s *** Disk write bandwidth = 872.901110173699 MB/s 447s *** Disk read bandwidth = 1305.37926539207 MB/s 447s *** Minimum energy = -109.099687575556 447s *** Maximum discarded weight = 0 447s ****************************************************************** 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (0, 1) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (1, 2) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (2, 3) is -109.099687575555 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (3, 4) is -109.099687575555 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (4, 5) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (5, 6) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (6, 7) is -109.099687575555 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (7, 8) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (8, 9) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (9, 10) is -109.099687575556 447s ****************************************************************** 447s *** Information on right sweep 0 of instruction 0: 447s *** Elapsed wall time = 0.538479 seconds 447s *** |--> S.join = 0.002429 seconds 447s *** |--> S.solve = 0.308048 seconds 447s *** |--> S.split = 0.011045 seconds 447s *** |--> Tensor update = 0.216635 seconds 447s *** |--> create = 0.030284 seconds 447s *** |--> destroy = 0.001893 seconds 447s *** |--> disk write = 0.021096 seconds 447s *** |--> disk read = 0.012381 seconds 447s *** |--> calc = 0.150954 seconds 447s *** Disk write bandwidth = 898.654866860498 MB/s 447s *** Disk read bandwidth = 1530.9787260659 MB/s 447s *** Minimum energy = -109.099687575556 447s *** Maximum discarded weight = 0 447s *** Energy difference with respect to previous leftright sweep = 109.099687575556 447s ****************************************************************** 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (10, 11) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (9, 10) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (8, 9) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (7, 8) is -109.099687575556 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (6, 7) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (5, 6) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (4, 5) is -109.099687575555 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (3, 4) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (2, 3) is -109.099687575555 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (1, 2) is -109.099687575556 448s ****************************************************************** 448s *** Information on left sweep 1 of instruction 0: 448s *** Elapsed wall time = 0.483399 seconds 448s *** |--> S.join = 0.007692 seconds 448s *** |--> S.solve = 0.277124 seconds 448s *** |--> S.split = 0.013279 seconds 448s *** |--> Tensor update = 0.185072 seconds 448s *** |--> create = 0.027195 seconds 448s *** |--> destroy = 0.001795 seconds 448s *** |--> disk write = 0.015962 seconds 448s *** |--> disk read = 0.01039 seconds 448s *** |--> calc = 0.129704 seconds 448s *** Disk write bandwidth = 1187.51081364628 MB/s 448s *** Disk read bandwidth = 1824.64129656295 MB/s 448s *** Minimum energy = -109.099687575556 448s *** Maximum discarded weight = 0 448s ****************************************************************** 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (0, 1) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (1, 2) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (2, 3) is -109.099687575555 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (3, 4) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (4, 5) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (5, 6) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (6, 7) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (7, 8) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (8, 9) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (9, 10) is -109.099687575556 448s ****************************************************************** 448s *** Information on right sweep 1 of instruction 0: 448s *** Elapsed wall time = 0.477282 seconds 448s *** |--> S.join = 0.001649 seconds 448s *** |--> S.solve = 0.261475 seconds 448s *** |--> S.split = 0.00904 seconds 448s *** |--> Tensor update = 0.204734 seconds 448s *** |--> create = 0.02689 seconds 448s *** |--> destroy = 0.001987 seconds 448s *** |--> disk write = 0.020345 seconds 448s *** |--> disk read = 0.010111 seconds 448s *** |--> calc = 0.145339 seconds 448s *** Disk write bandwidth = 931.827135477467 MB/s 448s *** Disk read bandwidth = 1874.69563914765 MB/s 448s *** Minimum energy = -109.099687575556 448s *** Maximum discarded weight = 0 448s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 448s ****************************************************************** 448s *** Information on completed instruction 0: 448s *** The reduced virtual dimension DSU(2) = 500 448s *** The total number of reduced MPS variables = 42088 448s *** Minimum energy encountered during all instructions = -109.099687575556 448s *** Minimum energy encountered during the last sweep = -109.099687575556 448s *** Maximum discarded weight during the last sweep = 0 448s ****************************************************************** 448s Stats: nIt(DAVIDSON) = 6 448s Energy at sites (10, 11) is -109.099687575556 448s Stats: nIt(DAVIDSON) = 8 448s Energy at sites (9, 10) is -109.099687575558 448s Stats: nIt(DAVIDSON) = 8 448s Energy at sites (8, 9) is -109.099687575558 448s Stats: nIt(DAVIDSON) = 12 448s Energy at sites (7, 8) is -109.099687575561 449s Stats: nIt(DAVIDSON) = 15 449s Energy at sites (6, 7) is -109.099687575566 451s Stats: nIt(DAVIDSON) = 15 451s Energy at sites (5, 6) is -109.099687575572 452s Stats: nIt(DAVIDSON) = 9 452s Energy at sites (4, 5) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (3, 4) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (2, 3) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (1, 2) is -109.099687575573 452s ****************************************************************** 452s *** Information on left sweep 0 of instruction 1: 452s *** Elapsed wall time = 3.568093 seconds 452s *** |--> S.join = 0.002069 seconds 452s *** |--> S.solve = 3.355806 seconds 452s *** |--> S.split = 0.008473 seconds 452s *** |--> Tensor update = 0.201068 seconds 452s *** |--> create = 0.033293 seconds 452s *** |--> destroy = 0.002254 seconds 452s *** |--> disk write = 0.026172 seconds 452s *** |--> disk read = 0.018124 seconds 452s *** |--> calc = 0.121192 seconds 452s *** Disk write bandwidth = 724.249106198299 MB/s 452s *** Disk read bandwidth = 1046.01760490449 MB/s 452s *** Minimum energy = -109.099687575573 452s *** Maximum discarded weight = 0 452s ****************************************************************** 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (0, 1) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (1, 2) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (2, 3) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (3, 4) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (4, 5) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (5, 6) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (6, 7) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (7, 8) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (8, 9) is -109.099687575573 452s Stats: nIt(DAVIDSON) = 1 452s Energy at sites (9, 10) is -109.099687575573 452s ****************************************************************** 452s *** Information on right sweep 0 of instruction 1: 452s *** Elapsed wall time = 0.519318 seconds 452s *** |--> S.join = 0.001936 seconds 452s *** |--> S.solve = 0.253659 seconds 452s *** |--> S.split = 0.010206 seconds 452s *** |--> Tensor update = 0.252552 seconds 452s *** |--> create = 0.041252 seconds 452s *** |--> destroy = 0.002109 seconds 452s *** |--> disk write = 0.041965 seconds 452s *** |--> disk read = 0.009633 seconds 452s *** |--> calc = 0.157569 seconds 452s *** Disk write bandwidth = 451.757966669583 MB/s 452s *** Disk read bandwidth = 1967.72008797071 MB/s 452s *** Minimum energy = -109.099687575573 452s *** Maximum discarded weight = 0 452s *** Energy difference with respect to previous leftright sweep = 1.72093450601096e-11 452s ****************************************************************** 452s *** Information on completed instruction 1: 452s *** The reduced virtual dimension DSU(2) = 1000 452s *** The total number of reduced MPS variables = 42088 452s *** Minimum energy encountered during all instructions = -109.099687575573 452s *** Minimum energy encountered during the last sweep = -109.099687575573 452s *** Maximum discarded weight during the last sweep = 0 452s ****************************************************************** 452s ******************************************** 452s *** 2-RDM and Correlations calculation *** 452s ******************************************** 453s N(N-1) = 90 453s Double trace of DMRG 2-RDM = 90.0000000000001 453s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 453s NOON of irrep Ag = [ 1.9913801693933 , 1.97745435178472 , 0.00881882832719698 , 0.00388042269327981 ]. 453s NOON of irrep B2g = [ 0.0590230249094784 ]. 453s NOON of irrep B3g = [ 0.0590230249094789 ]. 453s NOON of irrep B1u = [ 1.97882815432495 , 0.0197796460312828 , 0.00616290734218857 , 0.000472709373706714 ]. 453s NOON of irrep B2u = [ 1.94758838045522 ]. 453s NOON of irrep B3u = [ 1.94758838045522 ]. 453s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039928047097 , 1.34276475236556 , 0.843681999454257 , 1.11065680508326 , 0.219549550732584 , 0.219549550732585 , 0.65184665371159 , 1.11454423407932 , 1.38528984303563 , 0.840595716059317 , 0.205893588666286 , 0.205893588666281 ]. 453s Idistance(0) = 8.15621982463478 453s Idistance(1) = 11.0509321252625 453s Idistance(2) = 19.6710346012493 453s *************************************************** 453s *** Timing information 2-RDM and Correlations *** 453s *************************************************** 453s *** Elapsed wall time = 0.790545 seconds 453s *** |--> MPS gauge change = 0.012655 seconds 453s *** |--> Diagram calc = 0.198531 seconds 453s *** |--> Tensor update = 0.578347 seconds 453s *** |--> create = 0.075717 seconds 453s *** |--> destroy = 0.00789900000000001 seconds 453s *** |--> disk write = 0.068208 seconds 453s *** |--> disk read = 0.036195 seconds 453s *** |--> calc = 0.390186 seconds 453s *** Disk write bandwidth = 556.195254843755 MB/s 453s *** Disk read bandwidth = 1048.12725355388 MB/s 453s *************************************************** 453s Info on DMRG::operators rm call to system: 0 453s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383 453s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 25 Davidson iterations. 453s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996936016 453s EdmistonRuedenberg::Optimize : Cost function at start = 6.81334306761194 453s Cost function at stop = 7.43226221253455 453s Gradient norm = 1.70792235066204e-14 after 7 iterations. 453s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.330082316540628 453s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659834088 453s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 453s 453s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 453s Copyright (C) 2013-2021 Sebastian Wouters 453s 453s This program is free software; you can redistribute it and/or modify 453s it under the terms of the GNU General Public License as published by 453s the Free Software Foundation; either version 2 of the License, or 453s (at your option) any later version. 453s 453s This program is distributed in the hope that it will be useful, 453s but WITHOUT ANY WARRANTY; without even the implied warranty of 453s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 453s GNU General Public License for more details. 453s 453s You should have received a copy of the GNU General Public License along 453s with this program; if not, write to the Free Software Foundation, Inc., 453s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 453s 453s Stats: nIt(DAVIDSON) = 6 453s Energy at sites (10, 11) is -102.569455062845 453s Stats: nIt(DAVIDSON) = 16 453s Energy at sites (9, 10) is -102.879316263605 453s Stats: nIt(DAVIDSON) = 15 453s Energy at sites (8, 9) is -104.081559105388 454s Stats: nIt(DAVIDSON) = 22 454s Energy at sites (7, 8) is -105.486848882258 454s Stats: nIt(DAVIDSON) = 23 454s Energy at sites (6, 7) is -108.010127747286 459s Stats: nIt(DAVIDSON) = 31 459s Energy at sites (5, 6) is -109.143306489797 459s Stats: nIt(DAVIDSON) = 8 459s Energy at sites (4, 5) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (3, 4) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (2, 3) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (1, 2) is -109.143312452705 460s ****************************************************************** 460s *** Information on left sweep 0 of instruction 0: 460s *** Elapsed wall time = 6.293293 seconds 460s *** |--> S.join = 0.00247 seconds 460s *** |--> S.solve = 6.059777 seconds 460s *** |--> S.split = 0.010535 seconds 460s *** |--> Tensor update = 0.219837 seconds 460s *** |--> create = 0.027364 seconds 460s *** |--> destroy = 0.002886 seconds 460s *** |--> disk write = 0.020634 seconds 460s *** |--> disk read = 0.013967 seconds 460s *** |--> calc = 0.154953 seconds 460s *** Disk write bandwidth = 918.631753776382 MB/s 460s *** Disk read bandwidth = 1357.34395870903 MB/s 460s *** Minimum energy = -109.143312452705 460s *** Maximum discarded weight = 0 460s ****************************************************************** 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (0, 1) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (1, 2) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (2, 3) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (3, 4) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (4, 5) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (5, 6) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (6, 7) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (7, 8) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (8, 9) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (9, 10) is -109.143312452705 460s ****************************************************************** 460s *** Information on right sweep 0 of instruction 0: 460s *** Elapsed wall time = 0.663657 seconds 460s *** |--> S.join = 0.003997 seconds 460s *** |--> S.solve = 0.358965 seconds 460s *** |--> S.split = 0.010155 seconds 460s *** |--> Tensor update = 0.288633 seconds 460s *** |--> create = 0.0379 seconds 460s *** |--> destroy = 0.002601 seconds 460s *** |--> disk write = 0.032529 seconds 460s *** |--> disk read = 0.016383 seconds 460s *** |--> calc = 0.199174 seconds 460s *** Disk write bandwidth = 582.803746542749 MB/s 460s *** Disk read bandwidth = 1156.99490981028 MB/s 460s *** Minimum energy = -109.143312452705 460s *** Maximum discarded weight = 0 460s *** Energy difference with respect to previous leftright sweep = 109.143312452705 460s ****************************************************************** 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (10, 11) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (9, 10) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (8, 9) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (7, 8) is -109.143312452705 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (6, 7) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (5, 6) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (4, 5) is -109.143312452706 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (3, 4) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (2, 3) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (1, 2) is -109.143312452705 461s ****************************************************************** 461s *** Information on left sweep 1 of instruction 0: 461s *** Elapsed wall time = 0.576574 seconds 461s *** |--> S.join = 0.002027 seconds 461s *** |--> S.solve = 0.321768 seconds 461s *** |--> S.split = 0.008478 seconds 461s *** |--> Tensor update = 0.243821 seconds 461s *** |--> create = 0.043184 seconds 461s *** |--> destroy = 0.002876 seconds 461s *** |--> disk write = 0.031245 seconds 461s *** |--> disk read = 0.026903 seconds 461s *** |--> calc = 0.139586 seconds 461s *** Disk write bandwidth = 606.65858881171 MB/s 461s *** Disk read bandwidth = 704.680633062821 MB/s 461s *** Minimum energy = -109.143312452706 461s *** Maximum discarded weight = 0 461s ****************************************************************** 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (0, 1) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (1, 2) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (2, 3) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (3, 4) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (4, 5) is -109.143312452706 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (5, 6) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (6, 7) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (7, 8) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (8, 9) is -109.143312452705 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (9, 10) is -109.143312452705 461s ****************************************************************** 461s *** Information on right sweep 1 of instruction 0: 461s *** Elapsed wall time = 0.560822 seconds 461s *** |--> S.join = 0.005731 seconds 461s *** |--> S.solve = 0.323646 seconds 461s *** |--> S.split = 0.013131 seconds 461s *** |--> Tensor update = 0.217571 seconds 461s *** |--> create = 0.032016 seconds 461s *** |--> destroy = 0.002039 seconds 461s *** |--> disk write = 0.019329 seconds 461s *** |--> disk read = 0.011908 seconds 461s *** |--> calc = 0.152258 seconds 461s *** Disk write bandwidth = 980.807236343787 MB/s 461s *** Disk read bandwidth = 1591.79103186277 MB/s 461s *** Minimum energy = -109.143312452706 461s *** Maximum discarded weight = 0 461s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-14 461s ****************************************************************** 461s *** Information on completed instruction 0: 461s *** The reduced virtual dimension DSU(2) = 500 461s *** The total number of reduced MPS variables = 42088 461s *** Minimum energy encountered during all instructions = -109.143312452706 461s *** Minimum energy encountered during the last sweep = -109.143312452706 461s *** Maximum discarded weight during the last sweep = 0 461s ****************************************************************** 462s Stats: nIt(DAVIDSON) = 6 462s Energy at sites (10, 11) is -109.143312452707 462s Stats: nIt(DAVIDSON) = 9 462s Energy at sites (9, 10) is -109.143312452712 462s Stats: nIt(DAVIDSON) = 9 462s Energy at sites (8, 9) is -109.143312452715 462s Stats: nIt(DAVIDSON) = 12 462s Energy at sites (7, 8) is -109.143312452718 462s Stats: nIt(DAVIDSON) = 15 462s Energy at sites (6, 7) is -109.143312452722 464s Stats: nIt(DAVIDSON) = 15 464s Energy at sites (5, 6) is -109.143312452727 465s Stats: nIt(DAVIDSON) = 9 465s Energy at sites (4, 5) is -109.143312452728 465s Stats: nIt(DAVIDSON) = 1 465s Energy at sites (3, 4) is -109.143312452728 465s Stats: nIt(DAVIDSON) = 1 465s Energy at sites (2, 3) is -109.143312452728 465s Stats: nIt(DAVIDSON) = 1 465s Energy at sites (1, 2) is -109.143312452727 465s ****************************************************************** 465s *** Information on left sweep 0 of instruction 1: 465s *** Elapsed wall time = 3.541519 seconds 465s *** |--> S.join = 0.007405 seconds 465s *** |--> S.solve = 3.304437 seconds 465s *** |--> S.split = 0.011955 seconds 465s *** |--> Tensor update = 0.217154 seconds 465s *** |--> create = 0.029744 seconds 465s *** |--> destroy = 0.002247 seconds 465s *** |--> disk write = 0.025968 seconds 465s *** |--> disk read = 0.01592 seconds 465s *** |--> calc = 0.143251 seconds 465s *** Disk write bandwidth = 729.938678659191 MB/s 465s *** Disk read bandwidth = 1190.83059493022 MB/s 465s *** Minimum energy = -109.143312452728 465s *** Maximum discarded weight = 0 465s ****************************************************************** 465s Stats: nIt(DAVIDSON) = 1 465s Energy at sites (0, 1) is -109.143312452727 465s Stats: nIt(DAVIDSON) = 1 465s Energy at sites (1, 2) is -109.143312452728 465s Stats: nIt(DAVIDSON) = 1 465s Energy at sites (2, 3) is -109.143312452728 465s Stats: nIt(DAVIDSON) = 1 465s Energy at sites (3, 4) is -109.143312452727 465s Stats: nIt(DAVIDSON) = 1 465s Energy at sites (4, 5) is -109.143312452728 465s Stats: nIt(DAVIDSON) = 1 465s Energy at sites (5, 6) is -109.143312452727 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (6, 7) is -109.143312452728 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (7, 8) is -109.143312452728 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (8, 9) is -109.143312452728 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (9, 10) is -109.143312452728 466s ****************************************************************** 466s *** Information on right sweep 0 of instruction 1: 466s *** Elapsed wall time = 0.570866 seconds 466s *** |--> S.join = 0.007852 seconds 466s *** |--> S.solve = 0.292577 seconds 466s *** |--> S.split = 0.009637 seconds 466s *** |--> Tensor update = 0.259997 seconds 466s *** |--> create = 0.034247 seconds 466s *** |--> destroy = 0.002549 seconds 466s *** |--> disk write = 0.026957 seconds 466s *** |--> disk read = 0.012243 seconds 466s *** |--> calc = 0.183964 seconds 466s *** Disk write bandwidth = 703.269023678045 MB/s 466s *** Disk read bandwidth = 1548.23553111344 MB/s 466s *** Minimum energy = -109.143312452728 466s *** Maximum discarded weight = 0 466s *** Energy difference with respect to previous leftright sweep = 2.23252527575823e-11 466s ****************************************************************** 466s *** Information on completed instruction 1: 466s *** The reduced virtual dimension DSU(2) = 1000 466s *** The total number of reduced MPS variables = 42088 466s *** Minimum energy encountered during all instructions = -109.143312452728 466s *** Minimum energy encountered during the last sweep = -109.143312452728 466s *** Maximum discarded weight during the last sweep = 0 466s ****************************************************************** 466s ******************************************** 466s *** 2-RDM and Correlations calculation *** 466s ******************************************** 466s N(N-1) = 90 466s Double trace of DMRG 2-RDM = 90.0000000000001 466s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 466s NOON of irrep Ag = [ 1.98934081800585 , 1.97543589340315 , 0.00997224133128915 , 0.00429459168761718 ]. 466s NOON of irrep B2g = [ 0.0716418903082782 ]. 466s NOON of irrep B3g = [ 0.0716418903072433 ]. 466s NOON of irrep B1u = [ 1.97776037620491 , 0.0224295801806853 , 0.00741953549885956 , 0.000592114462966331 ]. 466s NOON of irrep B2u = [ 1.93473553430546 ]. 466s NOON of irrep B3u = [ 1.93473553430371 ]. 466s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.911363901456243 , 1.17745864479736 , 1.35495486999316 , 1.21603404573737 , 0.255601236521217 , 0.255601236517835 , 0.693543029915971 , 1.13226800428497 , 1.38170397640041 , 0.689762987047446 , 0.243176982767925 , 0.243176982772767 ]. 466s Idistance(0) = 8.76697176634627 466s Idistance(1) = 11.6286970504621 466s Idistance(2) = 20.2813155692411 466s *************************************************** 466s *** Timing information 2-RDM and Correlations *** 466s *************************************************** 466s *** Elapsed wall time = 0.724051 seconds 466s *** |--> MPS gauge change = 0.004989 seconds 466s *** |--> Diagram calc = 0.179491 seconds 466s *** |--> Tensor update = 0.5376 seconds 466s *** |--> create = 0.080204 seconds 466s *** |--> destroy = 0.00831299999999999 seconds 466s *** |--> disk write = 0.050896 seconds 466s *** |--> disk read = 0.036486 seconds 466s *** |--> calc = 0.361545 seconds 466s *** Disk write bandwidth = 745.382072115349 MB/s 466s *** Disk read bandwidth = 1039.76774495376 MB/s 466s *************************************************** 466s Info on DMRG::operators rm call to system: 0 466s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626265699 466s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 466s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947317842 466s EdmistonRuedenberg::Optimize : Cost function at start = 6.93691300799293 466s Cost function at stop = 7.72294718493002 466s Gradient norm = 1.01087205783195e-15 after 9 iterations. 466s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.594893573945815 466s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558188039 466s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 466s 466s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 466s Copyright (C) 2013-2021 Sebastian Wouters 466s 466s This program is free software; you can redistribute it and/or modify 466s it under the terms of the GNU General Public License as published by 466s the Free Software Foundation; either version 2 of the License, or 466s (at your option) any later version. 466s 466s This program is distributed in the hope that it will be useful, 466s but WITHOUT ANY WARRANTY; without even the implied warranty of 466s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 466s GNU General Public License for more details. 466s 466s You should have received a copy of the GNU General Public License along 466s with this program; if not, write to the Free Software Foundation, Inc., 466s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 466s 467s Stats: nIt(DAVIDSON) = 8 467s Energy at sites (10, 11) is -102.031192335274 467s Stats: nIt(DAVIDSON) = 18 467s Energy at sites (9, 10) is -102.451567979998 467s Stats: nIt(DAVIDSON) = 18 467s Energy at sites (8, 9) is -103.555243667513 467s Stats: nIt(DAVIDSON) = 21 467s Energy at sites (7, 8) is -105.418227143606 467s Stats: nIt(DAVIDSON) = 24 467s Energy at sites (6, 7) is -107.824321070039 472s Stats: nIt(DAVIDSON) = 31 472s Energy at sites (5, 6) is -109.149368068869 473s Stats: nIt(DAVIDSON) = 11 473s Energy at sites (4, 5) is -109.149378607072 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (3, 4) is -109.149378607072 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (2, 3) is -109.149378607072 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (1, 2) is -109.149378607072 473s ****************************************************************** 473s *** Information on left sweep 0 of instruction 0: 473s *** Elapsed wall time = 6.856001 seconds 473s *** |--> S.join = 0.009411 seconds 473s *** |--> S.solve = 6.556694 seconds 473s *** |--> S.split = 0.030258 seconds 473s *** |--> Tensor update = 0.25869 seconds 473s *** |--> create = 0.033426 seconds 473s *** |--> destroy = 0.002728 seconds 473s *** |--> disk write = 0.026958 seconds 473s *** |--> disk read = 0.012961 seconds 473s *** |--> calc = 0.182589 seconds 473s *** Disk write bandwidth = 703.132562038055 MB/s 473s *** Disk read bandwidth = 1462.69755970134 MB/s 473s *** Minimum energy = -109.149378607072 473s *** Maximum discarded weight = 0 473s ****************************************************************** 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (0, 1) is -109.149378607072 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (1, 2) is -109.149378607072 473s Stats: nIt(DAVIDSON) = 1 473s Energy at sites (2, 3) is -109.149378607072 473s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (3, 4) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (4, 5) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (5, 6) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (6, 7) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (7, 8) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (8, 9) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (9, 10) is -109.149378607072 474s ****************************************************************** 474s *** Information on right sweep 0 of instruction 0: 474s *** Elapsed wall time = 0.51423 seconds 474s *** |--> S.join = 0.002675 seconds 474s *** |--> S.solve = 0.290615 seconds 474s *** |--> S.split = 0.008906 seconds 474s *** |--> Tensor update = 0.209282 seconds 474s *** |--> create = 0.030522 seconds 474s *** |--> destroy = 0.002793 seconds 474s *** |--> disk write = 0.022765 seconds 474s *** |--> disk read = 0.012992 seconds 474s *** |--> calc = 0.139858 seconds 474s *** Disk write bandwidth = 832.770615914301 MB/s 474s *** Disk read bandwidth = 1458.97841805895 MB/s 474s *** Minimum energy = -109.149378607072 474s *** Maximum discarded weight = 0 474s *** Energy difference with respect to previous leftright sweep = 109.149378607072 474s ****************************************************************** 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (10, 11) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (9, 10) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (8, 9) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (7, 8) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (6, 7) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (5, 6) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (4, 5) is -109.149378607072 474s Stats: nIt(DAVIDSON) = 1 474s Energy at sites (3, 4) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (2, 3) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (1, 2) is -109.149378607072 475s ****************************************************************** 475s *** Information on left sweep 1 of instruction 0: 475s *** Elapsed wall time = 0.616157 seconds 475s *** |--> S.join = 0.003332 seconds 475s *** |--> S.solve = 0.35904 seconds 475s *** |--> S.split = 0.01143 seconds 475s *** |--> Tensor update = 0.240698 seconds 475s *** |--> create = 0.037737 seconds 475s *** |--> destroy = 0.00270200000000004 seconds 475s *** |--> disk write = 0.027287 seconds 475s *** |--> disk read = 0.014735 seconds 475s *** |--> calc = 0.158211 seconds 475s *** Disk write bandwidth = 694.654876220247 MB/s 475s *** Disk read bandwidth = 1286.59810460055 MB/s 475s *** Minimum energy = -109.149378607072 475s *** Maximum discarded weight = 0 475s ****************************************************************** 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (0, 1) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (1, 2) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (2, 3) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (3, 4) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (4, 5) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (5, 6) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (6, 7) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (7, 8) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (8, 9) is -109.149378607072 475s Stats: nIt(DAVIDSON) = 1 475s Energy at sites (9, 10) is -109.149378607072 475s ****************************************************************** 475s *** Information on right sweep 1 of instruction 0: 475s *** Elapsed wall time = 0.65933 seconds 475s *** |--> S.join = 0.001803 seconds 475s *** |--> S.solve = 0.355752 seconds 475s *** |--> S.split = 0.017061 seconds 475s *** |--> Tensor update = 0.284024 seconds 475s *** |--> create = 0.032249 seconds 475s *** |--> destroy = 0.00339 seconds 475s *** |--> disk write = 0.031941 seconds 475s *** |--> disk read = 0.019558 seconds 475s *** |--> calc = 0.196508 seconds 475s *** Disk write bandwidth = 593.532546610596 MB/s 475s *** Disk read bandwidth = 969.171060815107 MB/s 475s *** Minimum energy = -109.149378607072 475s *** Maximum discarded weight = 0 475s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 475s ****************************************************************** 475s *** Information on completed instruction 0: 475s *** The reduced virtual dimension DSU(2) = 500 475s *** The total number of reduced MPS variables = 42088 475s *** Minimum energy encountered during all instructions = -109.149378607072 475s *** Minimum energy encountered during the last sweep = -109.149378607072 475s *** Maximum discarded weight during the last sweep = 0 475s ****************************************************************** 475s Stats: nIt(DAVIDSON) = 6 475s Energy at sites (10, 11) is -109.149378607073 475s Stats: nIt(DAVIDSON) = 8 475s Energy at sites (9, 10) is -109.149378607076 475s Stats: nIt(DAVIDSON) = 8 475s Energy at sites (8, 9) is -109.149378607076 475s Stats: nIt(DAVIDSON) = 11 475s Energy at sites (7, 8) is -109.149378607077 476s Stats: nIt(DAVIDSON) = 14 476s Energy at sites (6, 7) is -109.14937860708 478s Stats: nIt(DAVIDSON) = 16 478s Energy at sites (5, 6) is -109.149378607082 479s Stats: nIt(DAVIDSON) = 8 479s Energy at sites (4, 5) is -109.149378607082 479s Stats: nIt(DAVIDSON) = 1 479s Energy at sites (3, 4) is -109.149378607082 479s Stats: nIt(DAVIDSON) = 1 479s Energy at sites (2, 3) is -109.149378607082 479s Stats: nIt(DAVIDSON) = 1 479s Energy at sites (1, 2) is -109.149378607082 479s ****************************************************************** 479s *** Information on left sweep 0 of instruction 1: 479s *** Elapsed wall time = 3.839415 seconds 479s *** |--> S.join = 0.003252 seconds 479s *** |--> S.solve = 3.586939 seconds 479s *** |--> S.split = 0.015499 seconds 479s *** |--> Tensor update = 0.233088 seconds 479s *** |--> create = 0.033324 seconds 479s *** |--> destroy = 0.003044 seconds 479s *** |--> disk write = 0.025048 seconds 479s *** |--> disk read = 0.016828 seconds 479s *** |--> calc = 0.154038 seconds 479s *** Disk write bandwidth = 756.748946319941 MB/s 479s *** Disk read bandwidth = 1126.57612736446 MB/s 479s *** Minimum energy = -109.149378607082 479s *** Maximum discarded weight = 0 479s ****************************************************************** 479s Stats: nIt(DAVIDSON) = 1 479s Energy at sites (0, 1) is -109.149378607082 479s Stats: nIt(DAVIDSON) = 1 479s Energy at sites (1, 2) is -109.149378607082 479s Stats: nIt(DAVIDSON) = 1 479s Energy at sites (2, 3) is -109.149378607082 479s Stats: nIt(DAVIDSON) = 1 479s Energy at sites (3, 4) is -109.149378607082 479s Stats: nIt(DAVIDSON) = 1 479s Energy at sites (4, 5) is -109.149378607082 479s Stats: nIt(DAVIDSON) = 1 479s Energy at sites (5, 6) is -109.149378607082 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (6, 7) is -109.149378607082 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (7, 8) is -109.149378607082 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (8, 9) is -109.149378607082 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (9, 10) is -109.149378607082 480s ****************************************************************** 480s *** Information on right sweep 0 of instruction 1: 480s *** Elapsed wall time = 0.61024 seconds 480s *** |--> S.join = 0.002004 seconds 480s *** |--> S.solve = 0.341186 seconds 480s *** |--> S.split = 0.009645 seconds 480s *** |--> Tensor update = 0.256803 seconds 480s *** |--> create = 0.037503 seconds 480s *** |--> destroy = 0.00283 seconds 480s *** |--> disk write = 0.036041 seconds 480s *** |--> disk read = 0.016828 seconds 480s *** |--> calc = 0.16357 seconds 480s *** Disk write bandwidth = 526.012681981329 MB/s 480s *** Disk read bandwidth = 1126.39931111373 MB/s 480s *** Minimum energy = -109.149378607082 480s *** Maximum discarded weight = 0 480s *** Energy difference with respect to previous leftright sweep = 1.0132339411939e-11 480s ****************************************************************** 480s *** Information on completed instruction 1: 480s *** The reduced virtual dimension DSU(2) = 1000 480s *** The total number of reduced MPS variables = 42088 480s *** Minimum energy encountered during all instructions = -109.149378607082 480s *** Minimum energy encountered during the last sweep = -109.149378607082 480s *** Maximum discarded weight during the last sweep = 0 480s ****************************************************************** 480s ******************************************** 480s *** 2-RDM and Correlations calculation *** 480s ******************************************** 480s N(N-1) = 90 480s Double trace of DMRG 2-RDM = 89.9999999999999 480s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 480s NOON of irrep Ag = [ 1.98861892590075 , 1.97502820964093 , 0.00988280515761096 , 0.00514180126106027 ]. 480s NOON of irrep B2g = [ 0.070106270385973 ]. 480s NOON of irrep B3g = [ 0.070106270386667 ]. 480s NOON of irrep B1u = [ 1.9775859608857 , 0.0231015581164244 , 0.00746073420874899 , 0.0015878226813829 ]. 480s NOON of irrep B2u = [ 1.93568982068703 ]. 480s NOON of irrep B3u = [ 1.93568982068773 ]. 480s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974549556 , 1.37140388854249 , 1.28223534089198 , 1.01810798404537 , 0.252505064491465 , 0.252505064492854 , 1.18520320733396 , 0.872667193529981 , 1.38495216266825 , 0.427093499406102 , 0.241122234993089 , 0.241122234991637 ]. 480s Idistance(0) = 8.80571697757311 480s Idistance(1) = 12.3226220369144 480s Idistance(2) = 21.9944373184718 480s *************************************************** 480s *** Timing information 2-RDM and Correlations *** 480s *************************************************** 480s *** Elapsed wall time = 0.814442 seconds 480s *** |--> MPS gauge change = 0.003995 seconds 480s *** |--> Diagram calc = 0.226903 seconds 480s *** |--> Tensor update = 0.582517 seconds 480s *** |--> create = 0.079253 seconds 480s *** |--> destroy = 0.007236 seconds 480s *** |--> disk write = 0.057067 seconds 480s *** |--> disk read = 0.031742 seconds 480s *** |--> calc = 0.407093 seconds 480s *** Disk write bandwidth = 664.779398643398 MB/s 480s *** Disk read bandwidth = 1195.16621329415 MB/s 480s *************************************************** 480s Info on DMRG::operators rm call to system: 0 481s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125591087862 481s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 481s DMRGSCF::augmentedHessianNR : Norm of the update = 0.37632383196007 481s EdmistonRuedenberg::Optimize : Cost function at start = 7.36521632687599 481s Cost function at stop = 7.87707191101669 481s Gradient norm = 2.33802065066813e-11 after 8 iterations. 481s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.620978184908896 481s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682807828 481s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 481s 481s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 481s Copyright (C) 2013-2021 Sebastian Wouters 481s 481s This program is free software; you can redistribute it and/or modify 481s it under the terms of the GNU General Public License as published by 481s the Free Software Foundation; either version 2 of the License, or 481s (at your option) any later version. 481s 481s This program is distributed in the hope that it will be useful, 481s but WITHOUT ANY WARRANTY; without even the implied warranty of 481s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 481s GNU General Public License for more details. 481s 481s You should have received a copy of the GNU General Public License along 481s with this program; if not, write to the Free Software Foundation, Inc., 481s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 481s 481s Stats: nIt(DAVIDSON) = 8 481s Energy at sites (10, 11) is -101.707673387255 481s Stats: nIt(DAVIDSON) = 15 481s Energy at sites (9, 10) is -102.01208702603 481s Stats: nIt(DAVIDSON) = 26 481s Energy at sites (8, 9) is -103.305922871753 481s Stats: nIt(DAVIDSON) = 31 481s Energy at sites (7, 8) is -104.66150724669 481s Stats: nIt(DAVIDSON) = 21 481s Energy at sites (6, 7) is -107.727747072753 489s Stats: nIt(DAVIDSON) = 57 489s Energy at sites (5, 6) is -109.150899407872 490s Stats: nIt(DAVIDSON) = 11 490s Energy at sites (4, 5) is -109.150914172588 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (3, 4) is -109.150914172588 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (2, 3) is -109.150914172587 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (1, 2) is -109.150914172588 490s ****************************************************************** 490s *** Information on left sweep 0 of instruction 0: 490s *** Elapsed wall time = 9.276272 seconds 490s *** |--> S.join = 0.002235 seconds 490s *** |--> S.solve = 9.057924 seconds 490s *** |--> S.split = 0.014492 seconds 490s *** |--> Tensor update = 0.201317 seconds 490s *** |--> create = 0.029407 seconds 490s *** |--> destroy = 0.00229 seconds 490s *** |--> disk write = 0.020984 seconds 490s *** |--> disk read = 0.014509 seconds 490s *** |--> calc = 0.134096 seconds 490s *** Disk write bandwidth = 903.309550487127 MB/s 490s *** Disk read bandwidth = 1306.63884976836 MB/s 490s *** Minimum energy = -109.150914172588 490s *** Maximum discarded weight = 0 490s ****************************************************************** 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (0, 1) is -109.150914172588 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (1, 2) is -109.150914172587 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (2, 3) is -109.150914172587 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (3, 4) is -109.150914172587 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (4, 5) is -109.150914172588 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (5, 6) is -109.150914172587 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (6, 7) is -109.150914172588 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (7, 8) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (8, 9) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (9, 10) is -109.150914172588 491s ****************************************************************** 491s *** Information on right sweep 0 of instruction 0: 491s *** Elapsed wall time = 0.576513 seconds 491s *** |--> S.join = 0.001952 seconds 491s *** |--> S.solve = 0.312786 seconds 491s *** |--> S.split = 0.010138 seconds 491s *** |--> Tensor update = 0.251286 seconds 491s *** |--> create = 0.033578 seconds 491s *** |--> destroy = 0.00387 seconds 491s *** |--> disk write = 0.030805 seconds 491s *** |--> disk read = 0.0148 seconds 491s *** |--> calc = 0.168206 seconds 491s *** Disk write bandwidth = 615.420323690604 MB/s 491s *** Disk read bandwidth = 1280.74645996094 MB/s 491s *** Minimum energy = -109.150914172588 491s *** Maximum discarded weight = 0 491s *** Energy difference with respect to previous leftright sweep = 109.150914172588 491s ****************************************************************** 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (10, 11) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (9, 10) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (8, 9) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (7, 8) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (6, 7) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (5, 6) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (4, 5) is -109.150914172587 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (3, 4) is -109.150914172587 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (2, 3) is -109.150914172587 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (1, 2) is -109.150914172588 491s ****************************************************************** 491s *** Information on left sweep 1 of instruction 0: 491s *** Elapsed wall time = 0.487768 seconds 491s *** |--> S.join = 0.004882 seconds 491s *** |--> S.solve = 0.290226 seconds 491s *** |--> S.split = 0.008627 seconds 491s *** |--> Tensor update = 0.183666 seconds 491s *** |--> create = 0.0425010000000001 seconds 491s *** |--> destroy = 0.002257 seconds 491s *** |--> disk write = 0.015459 seconds 491s *** |--> disk read = 0.013134 seconds 491s *** |--> calc = 0.110299 seconds 491s *** Disk write bandwidth = 1226.14966087211 MB/s 491s *** Disk read bandwidth = 1443.43102415784 MB/s 491s *** Minimum energy = -109.150914172588 491s *** Maximum discarded weight = 0 491s ****************************************************************** 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (0, 1) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (1, 2) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (2, 3) is -109.150914172587 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (3, 4) is -109.150914172587 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (4, 5) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (5, 6) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (6, 7) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (7, 8) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (8, 9) is -109.150914172588 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (9, 10) is -109.150914172588 491s ****************************************************************** 491s *** Information on right sweep 1 of instruction 0: 491s *** Elapsed wall time = 0.45485 seconds 491s *** |--> S.join = 0.00168 seconds 491s *** |--> S.solve = 0.254508 seconds 491s *** |--> S.split = 0.00811 seconds 491s *** |--> Tensor update = 0.190389 seconds 491s *** |--> create = 0.026902 seconds 491s *** |--> destroy = 0.002144 seconds 491s *** |--> disk write = 0.017686 seconds 491s *** |--> disk read = 0.00826 seconds 491s *** |--> calc = 0.135383 seconds 491s *** Disk write bandwidth = 1071.92259817308 MB/s 491s *** Disk read bandwidth = 2294.79995247238 MB/s 491s *** Minimum energy = -109.150914172588 491s *** Maximum discarded weight = 0 491s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 491s ****************************************************************** 491s *** Information on completed instruction 0: 491s *** The reduced virtual dimension DSU(2) = 500 491s *** The total number of reduced MPS variables = 42088 491s *** Minimum energy encountered during all instructions = -109.150914172588 491s *** Minimum energy encountered during the last sweep = -109.150914172588 491s *** Maximum discarded weight during the last sweep = 0 491s ****************************************************************** 491s Stats: nIt(DAVIDSON) = 6 491s Energy at sites (10, 11) is -109.15091417259 491s Stats: nIt(DAVIDSON) = 8 491s Energy at sites (9, 10) is -109.150914172593 491s Stats: nIt(DAVIDSON) = 9 491s Energy at sites (8, 9) is -109.150914172595 492s Stats: nIt(DAVIDSON) = 10 492s Energy at sites (7, 8) is -109.150914172596 492s Stats: nIt(DAVIDSON) = 15 492s Energy at sites (6, 7) is -109.150914172599 494s Stats: nIt(DAVIDSON) = 15 494s Energy at sites (5, 6) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 8 495s Energy at sites (4, 5) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (3, 4) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (2, 3) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (1, 2) is -109.150914172603 495s ****************************************************************** 495s *** Information on left sweep 0 of instruction 1: 495s *** Elapsed wall time = 3.282182 seconds 495s *** |--> S.join = 0.002571 seconds 495s *** |--> S.solve = 3.081479 seconds 495s *** |--> S.split = 0.014137 seconds 495s *** |--> Tensor update = 0.183218 seconds 495s *** |--> create = 0.037564 seconds 495s *** |--> destroy = 0.002243 seconds 495s *** |--> disk write = 0.01659 seconds 495s *** |--> disk read = 0.010401 seconds 495s *** |--> calc = 0.116399 seconds 495s *** Disk write bandwidth = 1142.55862612549 MB/s 495s *** Disk read bandwidth = 1822.71157304962 MB/s 495s *** Minimum energy = -109.150914172603 495s *** Maximum discarded weight = 0 495s ****************************************************************** 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (0, 1) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (1, 2) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (2, 3) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (3, 4) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (4, 5) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (5, 6) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (6, 7) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (7, 8) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (8, 9) is -109.150914172603 495s Stats: nIt(DAVIDSON) = 1 495s Energy at sites (9, 10) is -109.150914172603 495s ****************************************************************** 495s *** Information on right sweep 0 of instruction 1: 495s *** Elapsed wall time = 0.502731 seconds 495s *** |--> S.join = 0.001807 seconds 495s *** |--> S.solve = 0.284421 seconds 495s *** |--> S.split = 0.009056 seconds 495s *** |--> Tensor update = 0.207265 seconds 495s *** |--> create = 0.027656 seconds 495s *** |--> destroy = 0.002512 seconds 495s *** |--> disk write = 0.017799 seconds 495s *** |--> disk read = 0.009034 seconds 495s *** |--> calc = 0.150243 seconds 495s *** Disk write bandwidth = 1065.11731396646 MB/s 495s *** Disk read bandwidth = 2098.18990562562 MB/s 495s *** Minimum energy = -109.150914172603 495s *** Maximum discarded weight = 0 495s *** Energy difference with respect to previous leftright sweep = 1.5617729332007e-11 495s ****************************************************************** 495s *** Information on completed instruction 1: 495s *** The reduced virtual dimension DSU(2) = 1000 495s *** The total number of reduced MPS variables = 42088 495s *** Minimum energy encountered during all instructions = -109.150914172603 495s *** Minimum energy encountered during the last sweep = -109.150914172603 495s *** Maximum discarded weight during the last sweep = 0 495s ****************************************************************** 495s ******************************************** 495s *** 2-RDM and Correlations calculation *** 495s ******************************************** 496s N(N-1) = 90 496s Double trace of DMRG 2-RDM = 90.0000000000001 496s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 496s NOON of irrep Ag = [ 1.98864246342527 , 1.9751933791288 , 0.00985677964923634 , 0.00495862581959693 ]. 496s NOON of irrep B2g = [ 0.0698373260721128 ]. 496s NOON of irrep B3g = [ 0.0698373260722689 ]. 496s NOON of irrep B1u = [ 1.97763471148037 , 0.0232962910518386 , 0.00728450233010721 , 0.00165114695590026 ]. 496s NOON of irrep B2u = [ 1.93590372400718 ]. 496s NOON of irrep B3u = [ 1.93590372400732 ]. 496s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443539762 , 1.32233847826618 , 1.37743596601465 , 1.20957616734196 , 0.251680292830331 , 0.251680292830867 , 0.997129133811067 , 1.23868729804825 , 1.38041394514655 , 0.27475299306751 , 0.240397040767288 , 0.240397040766766 ]. 496s Idistance(0) = 8.8787356215644 496s Idistance(1) = 11.8185570001739 496s Idistance(2) = 20.4673314648335 496s *************************************************** 496s *** Timing information 2-RDM and Correlations *** 496s *************************************************** 496s *** Elapsed wall time = 0.578378 seconds 496s *** |--> MPS gauge change = 0.003625 seconds 496s *** |--> Diagram calc = 0.143501 seconds 496s *** |--> Tensor update = 0.430403 seconds 496s *** |--> create = 0.0642259999999999 seconds 496s *** |--> destroy = 0.00687300000000001 seconds 496s *** |--> disk write = 0.035004 seconds 496s *** |--> disk read = 0.025521 seconds 496s *** |--> calc = 0.298656 seconds 496s *** Disk write bandwidth = 1083.78945098797 MB/s 496s *** Disk read bandwidth = 1486.49997815065 MB/s 496s *************************************************** 496s Info on DMRG::operators rm call to system: 0 496s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691926153322 496s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 496s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149161545 496s EdmistonRuedenberg::Optimize : Cost function at start = 7.25068544165354 496s Cost function at stop = 7.91403326247375 496s Gradient norm = 8.11363379696537e-10 after 10 iterations. 496s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.658731564239005 496s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480809244 496s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 496s 496s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 496s Copyright (C) 2013-2021 Sebastian Wouters 496s 496s This program is free software; you can redistribute it and/or modify 496s it under the terms of the GNU General Public License as published by 496s the Free Software Foundation; either version 2 of the License, or 496s (at your option) any later version. 496s 496s This program is distributed in the hope that it will be useful, 496s but WITHOUT ANY WARRANTY; without even the implied warranty of 496s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 496s GNU General Public License for more details. 496s 496s You should have received a copy of the GNU General Public License along 496s with this program; if not, write to the Free Software Foundation, Inc., 496s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 496s 496s Stats: nIt(DAVIDSON) = 8 496s Energy at sites (10, 11) is -100.929972607285 496s Stats: nIt(DAVIDSON) = 19 496s Energy at sites (9, 10) is -101.215356922475 496s Stats: nIt(DAVIDSON) = 19 496s Energy at sites (8, 9) is -103.515604090693 496s Stats: nIt(DAVIDSON) = 17 496s Energy at sites (7, 8) is -105.442216318187 497s Stats: nIt(DAVIDSON) = 27 497s Energy at sites (6, 7) is -107.805675136707 502s Stats: nIt(DAVIDSON) = 40 502s Energy at sites (5, 6) is -109.151020821867 503s Stats: nIt(DAVIDSON) = 11 503s Energy at sites (4, 5) is -109.151034664749 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (3, 4) is -109.151034664749 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (2, 3) is -109.151034664749 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (1, 2) is -109.151034664749 503s ****************************************************************** 503s *** Information on left sweep 0 of instruction 0: 503s *** Elapsed wall time = 7.106972 seconds 503s *** |--> S.join = 0.003429 seconds 503s *** |--> S.solve = 6.867631 seconds 503s *** |--> S.split = 0.011312 seconds 503s *** |--> Tensor update = 0.22395 seconds 503s *** |--> create = 0.041068 seconds 503s *** |--> destroy = 0.002428 seconds 503s *** |--> disk write = 0.01959 seconds 503s *** |--> disk read = 0.014104 seconds 503s *** |--> calc = 0.146732 seconds 503s *** Disk write bandwidth = 967.587932997543 MB/s 503s *** Disk read bandwidth = 1344.15932156048 MB/s 503s *** Minimum energy = -109.151034664749 503s *** Maximum discarded weight = 0 503s ****************************************************************** 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (0, 1) is -109.151034664749 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (1, 2) is -109.151034664749 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (2, 3) is -109.151034664749 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (3, 4) is -109.151034664749 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (4, 5) is -109.151034664749 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (5, 6) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (6, 7) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (7, 8) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (8, 9) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (9, 10) is -109.151034664749 504s ****************************************************************** 504s *** Information on right sweep 0 of instruction 0: 504s *** Elapsed wall time = 0.485257 seconds 504s *** |--> S.join = 0.001604 seconds 504s *** |--> S.solve = 0.26496 seconds 504s *** |--> S.split = 0.007599 seconds 504s *** |--> Tensor update = 0.210862 seconds 504s *** |--> create = 0.029911 seconds 504s *** |--> destroy = 0.002531 seconds 504s *** |--> disk write = 0.018773 seconds 504s *** |--> disk read = 0.011457 seconds 504s *** |--> calc = 0.148156 seconds 504s *** Disk write bandwidth = 1009.85580734507 MB/s 504s *** Disk read bandwidth = 1654.45121824403 MB/s 504s *** Minimum energy = -109.151034664749 504s *** Maximum discarded weight = 0 504s *** Energy difference with respect to previous leftright sweep = 109.151034664749 504s ****************************************************************** 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (10, 11) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (9, 10) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (8, 9) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (7, 8) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (6, 7) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (5, 6) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (4, 5) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (3, 4) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (2, 3) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (1, 2) is -109.151034664749 504s ****************************************************************** 504s *** Information on left sweep 1 of instruction 0: 504s *** Elapsed wall time = 0.50874 seconds 504s *** |--> S.join = 0.002082 seconds 504s *** |--> S.solve = 0.289242 seconds 504s *** |--> S.split = 0.009278 seconds 504s *** |--> Tensor update = 0.207899 seconds 504s *** |--> create = 0.042066 seconds 504s *** |--> destroy = 0.004275 seconds 504s *** |--> disk write = 0.02293 seconds 504s *** |--> disk read = 0.016005 seconds 504s *** |--> calc = 0.122593 seconds 504s *** Disk write bandwidth = 826.648391078145 MB/s 504s *** Disk read bandwidth = 1184.5062837419 MB/s 504s *** Minimum energy = -109.151034664749 504s *** Maximum discarded weight = 0 504s ****************************************************************** 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (0, 1) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (1, 2) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (2, 3) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (3, 4) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (4, 5) is -109.151034664749 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (5, 6) is -109.151034664749 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (6, 7) is -109.151034664749 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (7, 8) is -109.151034664749 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (8, 9) is -109.151034664749 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (9, 10) is -109.151034664749 505s ****************************************************************** 505s *** Information on right sweep 1 of instruction 0: 505s *** Elapsed wall time = 0.455513 seconds 505s *** |--> S.join = 0.001736 seconds 505s *** |--> S.solve = 0.259767 seconds 505s *** |--> S.split = 0.007409 seconds 505s *** |--> Tensor update = 0.1865 seconds 505s *** |--> create = 0.027187 seconds 505s *** |--> destroy = 0.002365 seconds 505s *** |--> disk write = 0.016699 seconds 505s *** |--> disk read = 0.010136 seconds 505s *** |--> calc = 0.130095 seconds 505s *** Disk write bandwidth = 1135.27894312768 MB/s 505s *** Disk read bandwidth = 1870.07178447335 MB/s 505s *** Minimum energy = -109.151034664749 505s *** Maximum discarded weight = 0 505s *** Energy difference with respect to previous leftright sweep = 8.5265128291212e-14 505s ****************************************************************** 505s *** Information on completed instruction 0: 505s *** The reduced virtual dimension DSU(2) = 500 505s *** The total number of reduced MPS variables = 42088 505s *** Minimum energy encountered during all instructions = -109.151034664749 505s *** Minimum energy encountered during the last sweep = -109.151034664749 505s *** Maximum discarded weight during the last sweep = 0 505s ****************************************************************** 505s Stats: nIt(DAVIDSON) = 6 505s Energy at sites (10, 11) is -109.151034664751 505s Stats: nIt(DAVIDSON) = 8 505s Energy at sites (9, 10) is -109.151034664754 505s Stats: nIt(DAVIDSON) = 9 505s Energy at sites (8, 9) is -109.151034664755 505s Stats: nIt(DAVIDSON) = 11 505s Energy at sites (7, 8) is -109.151034664756 505s Stats: nIt(DAVIDSON) = 15 505s Energy at sites (6, 7) is -109.151034664759 507s Stats: nIt(DAVIDSON) = 14 507s Energy at sites (5, 6) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 9 508s Energy at sites (4, 5) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (3, 4) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (2, 3) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (1, 2) is -109.151034664763 508s ****************************************************************** 508s *** Information on left sweep 0 of instruction 1: 508s *** Elapsed wall time = 3.204942 seconds 508s *** |--> S.join = 0.001785 seconds 508s *** |--> S.solve = 3.005654 seconds 508s *** |--> S.split = 0.010039 seconds 508s *** |--> Tensor update = 0.18723 seconds 508s *** |--> create = 0.031969 seconds 508s *** |--> destroy = 0.002716 seconds 508s *** |--> disk write = 0.024034 seconds 508s *** |--> disk read = 0.010498 seconds 508s *** |--> calc = 0.117999 seconds 508s *** Disk write bandwidth = 788.676358800944 MB/s 508s *** Disk read bandwidth = 1805.86998202411 MB/s 508s *** Minimum energy = -109.151034664763 508s *** Maximum discarded weight = 0 508s ****************************************************************** 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (0, 1) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (1, 2) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (2, 3) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (3, 4) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (4, 5) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (5, 6) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (6, 7) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (7, 8) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (8, 9) is -109.151034664763 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (9, 10) is -109.151034664763 508s ****************************************************************** 508s *** Information on right sweep 0 of instruction 1: 508s *** Elapsed wall time = 0.435671 seconds 508s *** |--> S.join = 0.001599 seconds 508s *** |--> S.solve = 0.249547 seconds 508s *** |--> S.split = 0.007363 seconds 508s *** |--> Tensor update = 0.176875 seconds 508s *** |--> create = 0.025749 seconds 508s *** |--> destroy = 0.002095 seconds 508s *** |--> disk write = 0.015842 seconds 508s *** |--> disk read = 0.009188 seconds 508s *** |--> calc = 0.123983 seconds 508s *** Disk write bandwidth = 1196.69379316305 MB/s 508s *** Disk read bandwidth = 2063.02216014605 MB/s 508s *** Minimum energy = -109.151034664763 508s *** Maximum discarded weight = 0 508s *** Energy difference with respect to previous leftright sweep = 1.35855771077331e-11 508s ****************************************************************** 508s *** Information on completed instruction 1: 508s *** The reduced virtual dimension DSU(2) = 1000 508s *** The total number of reduced MPS variables = 42088 508s *** Minimum energy encountered during all instructions = -109.151034664763 508s *** Minimum energy encountered during the last sweep = -109.151034664763 508s *** Maximum discarded weight during the last sweep = 0 508s ****************************************************************** 508s ******************************************** 508s *** 2-RDM and Correlations calculation *** 508s ******************************************** 509s N(N-1) = 90 509s Double trace of DMRG 2-RDM = 90 509s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 509s NOON of irrep Ag = [ 1.98869660454234 , 1.975308442663 , 0.00985101901715852 , 0.00479449839435485 ]. 509s NOON of irrep B2g = [ 0.0697683231355078 ]. 509s NOON of irrep B3g = [ 0.0697683231347844 ]. 509s NOON of irrep B1u = [ 1.97772256216833 , 0.0233101297819813 , 0.00722894183445561 , 0.00160659948500645 ]. 509s NOON of irrep B2u = [ 1.93597227792186 ]. 509s NOON of irrep B3u = [ 1.93597227792121 ]. 509s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695789102 , 1.33488141807869 , 1.37923980309303 , 1.20569415789378 , 0.251426440776203 , 0.251426440774984 , 1.03706351505469 , 1.36923058152737 , 1.26780149243337 , 0.232057489488241 , 0.24014275220089 , 0.24014275220203 ]. 509s Idistance(0) = 8.93895094399634 509s Idistance(1) = 11.6815131477838 509s Idistance(2) = 19.8834148545683 509s *************************************************** 509s *** Timing information 2-RDM and Correlations *** 509s *************************************************** 509s *** Elapsed wall time = 0.571026 seconds 509s *** |--> MPS gauge change = 0.003286 seconds 509s *** |--> Diagram calc = 0.139164 seconds 509s *** |--> Tensor update = 0.427825 seconds 509s *** |--> create = 0.060004 seconds 509s *** |--> destroy = 0.006243 seconds 509s *** |--> disk write = 0.041104 seconds 509s *** |--> disk read = 0.025985 seconds 509s *** |--> calc = 0.294371 seconds 509s *** Disk write bandwidth = 922.950708991407 MB/s 509s *** Disk read bandwidth = 1459.95635722081 MB/s 509s *************************************************** 509s Info on DMRG::operators rm call to system: 0 509s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128442137 509s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 509s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246456953 509s EdmistonRuedenberg::Optimize : Cost function at start = 7.27471456368791 509s Cost function at stop = 7.92105453052959 509s Gradient norm = 1.31040878182261e-15 after 7 iterations. 509s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.860692768606901 509s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844226732 509s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 509s 509s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 509s Copyright (C) 2013-2021 Sebastian Wouters 509s 509s This program is free software; you can redistribute it and/or modify 509s it under the terms of the GNU General Public License as published by 509s the Free Software Foundation; either version 2 of the License, or 509s (at your option) any later version. 509s 509s This program is distributed in the hope that it will be useful, 509s but WITHOUT ANY WARRANTY; without even the implied warranty of 509s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 509s GNU General Public License for more details. 509s 509s You should have received a copy of the GNU General Public License along 509s with this program; if not, write to the Free Software Foundation, Inc., 509s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 509s 509s Stats: nIt(DAVIDSON) = 7 509s Energy at sites (10, 11) is -101.694414225185 509s Stats: nIt(DAVIDSON) = 13 509s Energy at sites (9, 10) is -102.181331353082 509s Stats: nIt(DAVIDSON) = 23 509s Energy at sites (8, 9) is -103.139538975549 509s Stats: nIt(DAVIDSON) = 20 509s Energy at sites (7, 8) is -105.224048638597 510s Stats: nIt(DAVIDSON) = 27 510s Energy at sites (6, 7) is -107.795855297267 515s Stats: nIt(DAVIDSON) = 37 515s Energy at sites (5, 6) is -109.151039629236 515s Stats: nIt(DAVIDSON) = 8 515s Energy at sites (4, 5) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (3, 4) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (2, 3) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (1, 2) is -109.151042624488 516s ****************************************************************** 516s *** Information on left sweep 0 of instruction 0: 516s *** Elapsed wall time = 6.632323 seconds 516s *** |--> S.join = 0.001954 seconds 516s *** |--> S.solve = 6.430164 seconds 516s *** |--> S.split = 0.008259 seconds 516s *** |--> Tensor update = 0.191686 seconds 516s *** |--> create = 0.028533 seconds 516s *** |--> destroy = 0.003487 seconds 516s *** |--> disk write = 0.016829 seconds 516s *** |--> disk read = 0.011457 seconds 516s *** |--> calc = 0.131356 seconds 516s *** Disk write bandwidth = 1126.33237907314 MB/s 516s *** Disk read bandwidth = 1654.71092531108 MB/s 516s *** Minimum energy = -109.151042624488 516s *** Maximum discarded weight = 0 516s ****************************************************************** 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (0, 1) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (1, 2) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (2, 3) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (3, 4) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (4, 5) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (5, 6) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (6, 7) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (7, 8) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (8, 9) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (9, 10) is -109.151042624488 516s ****************************************************************** 516s *** Information on right sweep 0 of instruction 0: 516s *** Elapsed wall time = 0.468287 seconds 516s *** |--> S.join = 0.001704 seconds 516s *** |--> S.solve = 0.272665 seconds 516s *** |--> S.split = 0.009401 seconds 516s *** |--> Tensor update = 0.184307 seconds 516s *** |--> create = 0.027861 seconds 516s *** |--> destroy = 0.002098 seconds 516s *** |--> disk write = 0.015755 seconds 516s *** |--> disk read = 0.00912 seconds 516s *** |--> calc = 0.129371 seconds 516s *** Disk write bandwidth = 1203.30200389013 MB/s 516s *** Disk read bandwidth = 2078.40434291907 MB/s 516s *** Minimum energy = -109.151042624488 516s *** Maximum discarded weight = 0 516s *** Energy difference with respect to previous leftright sweep = 109.151042624488 516s ****************************************************************** 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (10, 11) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (9, 10) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (8, 9) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (7, 8) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (6, 7) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (5, 6) is -109.151042624488 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (4, 5) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (3, 4) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (2, 3) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (1, 2) is -109.151042624488 517s ****************************************************************** 517s *** Information on left sweep 1 of instruction 0: 517s *** Elapsed wall time = 0.452667 seconds 517s *** |--> S.join = 0.001661 seconds 517s *** |--> S.solve = 0.277711 seconds 517s *** |--> S.split = 0.008508 seconds 517s *** |--> Tensor update = 0.16467 seconds 517s *** |--> create = 0.027555 seconds 517s *** |--> destroy = 0.002161 seconds 517s *** |--> disk write = 0.016074 seconds 517s *** |--> disk read = 0.010413 seconds 517s *** |--> calc = 0.108452 seconds 517s *** Disk write bandwidth = 1179.23650662074 MB/s 517s *** Disk read bandwidth = 1820.61106994037 MB/s 517s *** Minimum energy = -109.151042624488 517s *** Maximum discarded weight = 0 517s ****************************************************************** 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (0, 1) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (1, 2) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (2, 3) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (3, 4) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (4, 5) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (5, 6) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (6, 7) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (7, 8) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (8, 9) is -109.151042624488 517s Stats: nIt(DAVIDSON) = 1 517s Energy at sites (9, 10) is -109.151042624488 517s ****************************************************************** 517s *** Information on right sweep 1 of instruction 0: 517s *** Elapsed wall time = 0.469598 seconds 517s *** |--> S.join = 0.001612 seconds 517s *** |--> S.solve = 0.268278 seconds 517s *** |--> S.split = 0.007464 seconds 517s *** |--> Tensor update = 0.192112 seconds 517s *** |--> create = 0.02566 seconds 517s *** |--> destroy = 0.001946 seconds 517s *** |--> disk write = 0.015708 seconds 517s *** |--> disk read = 0.008773 seconds 517s *** |--> calc = 0.14001 seconds 517s *** Disk write bandwidth = 1206.9024109555 MB/s 517s *** Disk read bandwidth = 2160.61183260252 MB/s 517s *** Minimum energy = -109.151042624488 517s *** Maximum discarded weight = 0 517s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 517s ****************************************************************** 517s *** Information on completed instruction 0: 517s *** The reduced virtual dimension DSU(2) = 500 517s *** The total number of reduced MPS variables = 42088 517s *** Minimum energy encountered during all instructions = -109.151042624488 517s *** Minimum energy encountered during the last sweep = -109.151042624488 517s *** Maximum discarded weight during the last sweep = 0 517s ****************************************************************** 517s Stats: nIt(DAVIDSON) = 6 517s Energy at sites (10, 11) is -109.151042624489 517s Stats: nIt(DAVIDSON) = 8 517s Energy at sites (9, 10) is -109.151042624491 517s Stats: nIt(DAVIDSON) = 11 517s Energy at sites (8, 9) is -109.151042624493 517s Stats: nIt(DAVIDSON) = 12 517s Energy at sites (7, 8) is -109.151042624494 517s Stats: nIt(DAVIDSON) = 15 517s Energy at sites (6, 7) is -109.151042624497 519s Stats: nIt(DAVIDSON) = 15 519s Energy at sites (5, 6) is -109.151042624501 520s Stats: nIt(DAVIDSON) = 9 520s Energy at sites (4, 5) is -109.151042624501 520s Stats: nIt(DAVIDSON) = 1 520s Energy at sites (3, 4) is -109.151042624501 520s Stats: nIt(DAVIDSON) = 1 520s Energy at sites (2, 3) is -109.151042624501 520s Stats: nIt(DAVIDSON) = 1 520s Energy at sites (1, 2) is -109.151042624501 520s ****************************************************************** 520s *** Information on left sweep 0 of instruction 1: 520s *** Elapsed wall time = 3.143821 seconds 520s *** |--> S.join = 0.001768 seconds 520s *** |--> S.solve = 2.951262 seconds 520s *** |--> S.split = 0.007824 seconds 520s *** |--> Tensor update = 0.182702 seconds 520s *** |--> create = 0.026232 seconds 520s *** |--> destroy = 0.002541 seconds 520s *** |--> disk write = 0.017213 seconds 520s *** |--> disk read = 0.010209 seconds 520s *** |--> calc = 0.12649 seconds 520s *** Disk write bandwidth = 1101.20534522872 MB/s 520s *** Disk read bandwidth = 1856.99119123215 MB/s 520s *** Minimum energy = -109.151042624501 520s *** Maximum discarded weight = 0 520s ****************************************************************** 520s Stats: nIt(DAVIDSON) = 1 520s Energy at sites (0, 1) is -109.151042624501 520s Stats: nIt(DAVIDSON) = 1 520s Energy at sites (1, 2) is -109.151042624501 520s Stats: nIt(DAVIDSON) = 1 520s Energy at sites (2, 3) is -109.151042624501 520s Stats: nIt(DAVIDSON) = 1 520s Energy at sites (3, 4) is -109.151042624501 520s Stats: nIt(DAVIDSON) = 1 520s Energy at sites (4, 5) is -109.1510426245 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (5, 6) is -109.151042624501 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (6, 7) is -109.151042624501 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (7, 8) is -109.151042624501 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (8, 9) is -109.151042624501 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (9, 10) is -109.151042624501 521s ****************************************************************** 521s *** Information on right sweep 0 of instruction 1: 521s *** Elapsed wall time = 0.579258 seconds 521s *** |--> S.join = 0.001663 seconds 521s *** |--> S.solve = 0.372082 seconds 521s *** |--> S.split = 0.008359 seconds 521s *** |--> Tensor update = 0.19673 seconds 521s *** |--> create = 0.029191 seconds 521s *** |--> destroy = 0.002389 seconds 521s *** |--> disk write = 0.019181 seconds 521s *** |--> disk read = 0.010616 seconds 521s *** |--> calc = 0.135326 seconds 521s *** Disk write bandwidth = 988.375114503366 MB/s 521s *** Disk read bandwidth = 1785.51691855896 MB/s 521s *** Minimum energy = -109.151042624501 521s *** Maximum discarded weight = 0 521s *** Energy difference with respect to previous leftright sweep = 1.2519763004093e-11 521s ****************************************************************** 521s *** Information on completed instruction 1: 521s *** The reduced virtual dimension DSU(2) = 1000 521s *** The total number of reduced MPS variables = 42088 521s *** Minimum energy encountered during all instructions = -109.151042624501 521s *** Minimum energy encountered during the last sweep = -109.151042624501 521s *** Maximum discarded weight during the last sweep = 0 521s ****************************************************************** 521s ******************************************** 521s *** 2-RDM and Correlations calculation *** 521s ******************************************** 521s N(N-1) = 90 521s Double trace of DMRG 2-RDM = 90 521s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 521s NOON of irrep Ag = [ 1.98870782892833 , 1.97534498486328 , 0.0098478195644184 , 0.00473493288689081 ]. 521s NOON of irrep B2g = [ 0.069754309623033 ]. 521s NOON of irrep B3g = [ 0.0697543096217152 ]. 521s NOON of irrep B1u = [ 1.97775023117658 , 0.0233165020518996 , 0.00721349789199194 , 0.00160000350597157 ]. 521s NOON of irrep B2u = [ 1.93598778994342 ]. 521s NOON of irrep B3u = [ 1.93598778994247 ]. 521s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629740149 , 1.33875975828465 , 1.37979266035749 , 1.20424666009811 , 0.251370268452569 , 0.251370268450711 , 0.225833725186355 , 1.27402408072847 , 1.36623151241482 , 1.04227641950838 , 0.240083457736047 , 0.240083457737289 ]. 521s Idistance(0) = 8.9365691820742 521s Idistance(1) = 11.6776931549323 521s Idistance(2) = 19.6084508170329 521s *************************************************** 521s *** Timing information 2-RDM and Correlations *** 521s *************************************************** 521s *** Elapsed wall time = 0.63753 seconds 521s *** |--> MPS gauge change = 0.006291 seconds 521s *** |--> Diagram calc = 0.155567 seconds 521s *** |--> Tensor update = 0.474431 seconds 521s *** |--> create = 0.0659259999999999 seconds 521s *** |--> destroy = 0.00922399999999999 seconds 521s *** |--> disk write = 0.0452 seconds 521s *** |--> disk read = 0.030965 seconds 521s *** |--> calc = 0.323011 seconds 521s *** Disk write bandwidth = 839.31340580493 MB/s 521s *** Disk read bandwidth = 1225.15633594002 MB/s 521s *************************************************** 521s Info on DMRG::operators rm call to system: 0 521s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431795268279 521s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 521s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331989632504 521s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 521s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.68546565590395e-13 521s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 521s 521s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 521s Copyright (C) 2013-2021 Sebastian Wouters 521s 521s This program is free software; you can redistribute it and/or modify 521s it under the terms of the GNU General Public License as published by 521s the Free Software Foundation; either version 2 of the License, or 521s (at your option) any later version. 521s 521s This program is distributed in the hope that it will be useful, 521s but WITHOUT ANY WARRANTY; without even the implied warranty of 521s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 521s GNU General Public License for more details. 521s 521s You should have received a copy of the GNU General Public License along 521s with this program; if not, write to the Free Software Foundation, Inc., 521s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 521s 522s Stats: nIt(DAVIDSON) = 8 522s Energy at sites (10, 11) is -102.115512277294 522s Stats: nIt(DAVIDSON) = 10 522s Energy at sites (9, 10) is -102.560238320104 522s Stats: nIt(DAVIDSON) = 9 522s Energy at sites (8, 9) is -104.078656706029 522s Stats: nIt(DAVIDSON) = 12 522s Energy at sites (7, 8) is -105.18217443364 522s Stats: nIt(DAVIDSON) = 26 522s Energy at sites (6, 7) is -107.799588004471 527s Stats: nIt(DAVIDSON) = 37 527s Energy at sites (5, 6) is -109.151038112142 528s Stats: nIt(DAVIDSON) = 8 528s Energy at sites (4, 5) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (3, 4) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (2, 3) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (1, 2) is -109.151043410431 528s ****************************************************************** 528s *** Information on left sweep 0 of instruction 0: 528s *** Elapsed wall time = 6.214809 seconds 528s *** |--> S.join = 0.001756 seconds 528s *** |--> S.solve = 5.997921 seconds 528s *** |--> S.split = 0.009291 seconds 528s *** |--> Tensor update = 0.204304 seconds 528s *** |--> create = 0.029798 seconds 528s *** |--> destroy = 0.004667 seconds 528s *** |--> disk write = 0.017901 seconds 528s *** |--> disk read = 0.011344 seconds 528s *** |--> calc = 0.14057 seconds 528s *** Disk write bandwidth = 1058.88205169666 MB/s 528s *** Disk read bandwidth = 1671.19385325186 MB/s 528s *** Minimum energy = -109.151043410431 528s *** Maximum discarded weight = 0 528s ****************************************************************** 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (0, 1) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (1, 2) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (2, 3) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (3, 4) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (4, 5) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (5, 6) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (6, 7) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (7, 8) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (8, 9) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (9, 10) is -109.151043410431 528s ****************************************************************** 528s *** Information on right sweep 0 of instruction 0: 528s *** Elapsed wall time = 0.506548 seconds 528s *** |--> S.join = 0.001793 seconds 528s *** |--> S.solve = 0.279839 seconds 528s *** |--> S.split = 0.009153 seconds 528s *** |--> Tensor update = 0.214422 seconds 528s *** |--> create = 0.031302 seconds 528s *** |--> destroy = 0.002326 seconds 528s *** |--> disk write = 0.016488 seconds 528s *** |--> disk read = 0.010205 seconds 528s *** |--> calc = 0.154083 seconds 528s *** Disk write bandwidth = 1149.80731873417 MB/s 528s *** Disk read bandwidth = 1857.42749705261 MB/s 528s *** Minimum energy = -109.151043410431 528s *** Maximum discarded weight = 0 528s *** Energy difference with respect to previous leftright sweep = 109.151043410431 528s ****************************************************************** 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (10, 11) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (9, 10) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (8, 9) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (7, 8) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (6, 7) is -109.151043410431 528s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (5, 6) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (4, 5) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (3, 4) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (2, 3) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (1, 2) is -109.151043410431 529s ****************************************************************** 529s *** Information on left sweep 1 of instruction 0: 529s *** Elapsed wall time = 0.469181 seconds 529s *** |--> S.join = 0.00215800000000004 seconds 529s *** |--> S.solve = 0.276443 seconds 529s *** |--> S.split = 0.007331 seconds 529s *** |--> Tensor update = 0.181774 seconds 529s *** |--> create = 0.029312 seconds 529s *** |--> destroy = 0.004734 seconds 529s *** |--> disk write = 0.016024 seconds 529s *** |--> disk read = 0.011675 seconds 529s *** |--> calc = 0.120013 seconds 529s *** Disk write bandwidth = 1182.9161013119 MB/s 529s *** Disk read bandwidth = 1623.81353929671 MB/s 529s *** Minimum energy = -109.151043410431 529s *** Maximum discarded weight = 0 529s ****************************************************************** 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (0, 1) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (1, 2) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (2, 3) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (3, 4) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (4, 5) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (5, 6) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (6, 7) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (7, 8) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (8, 9) is -109.151043410431 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (9, 10) is -109.151043410431 529s ****************************************************************** 529s *** Information on right sweep 1 of instruction 0: 529s *** Elapsed wall time = 0.469856 seconds 529s *** |--> S.join = 0.001994 seconds 529s *** |--> S.solve = 0.273614 seconds 529s *** |--> S.split = 0.007612 seconds 529s *** |--> Tensor update = 0.186409 seconds 529s *** |--> create = 0.026095 seconds 529s *** |--> destroy = 0.004482 seconds 529s *** |--> disk write = 0.015149 seconds 529s *** |--> disk read = 0.00961 seconds 529s *** |--> calc = 0.131051 seconds 529s *** Disk write bandwidth = 1251.43726129045 MB/s 529s *** Disk read bandwidth = 1972.42951169843 MB/s 529s *** Minimum energy = -109.151043410431 529s *** Maximum discarded weight = 0 529s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 529s ****************************************************************** 529s *** Information on completed instruction 0: 529s *** The reduced virtual dimension DSU(2) = 500 529s *** The total number of reduced MPS variables = 42088 529s *** Minimum energy encountered during all instructions = -109.151043410431 529s *** Minimum energy encountered during the last sweep = -109.151043410431 529s *** Maximum discarded weight during the last sweep = 0 529s ****************************************************************** 529s Stats: nIt(DAVIDSON) = 6 529s Energy at sites (10, 11) is -109.151043410432 529s Stats: nIt(DAVIDSON) = 8 529s Energy at sites (9, 10) is -109.151043410435 529s Stats: nIt(DAVIDSON) = 9 529s Energy at sites (8, 9) is -109.151043410436 529s Stats: nIt(DAVIDSON) = 13 529s Energy at sites (7, 8) is -109.151043410438 530s Stats: nIt(DAVIDSON) = 16 530s Energy at sites (6, 7) is -109.151043410443 532s Stats: nIt(DAVIDSON) = 16 532s Energy at sites (5, 6) is -109.151043410447 533s Stats: nIt(DAVIDSON) = 9 533s Energy at sites (4, 5) is -109.151043410447 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (3, 4) is -109.151043410447 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (2, 3) is -109.151043410447 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (1, 2) is -109.151043410447 533s ****************************************************************** 533s *** Information on left sweep 0 of instruction 1: 533s *** Elapsed wall time = 3.982356 seconds 533s *** |--> S.join = 0.002734 seconds 533s *** |--> S.solve = 3.77165 seconds 533s *** |--> S.split = 0.01042 seconds 533s *** |--> Tensor update = 0.197242 seconds 533s *** |--> create = 0.027242 seconds 533s *** |--> destroy = 0.002421 seconds 533s *** |--> disk write = 0.024522 seconds 533s *** |--> disk read = 0.019363 seconds 533s *** |--> calc = 0.123673 seconds 533s *** Disk write bandwidth = 772.981306884507 MB/s 533s *** Disk read bandwidth = 979.085011170225 MB/s 533s *** Minimum energy = -109.151043410447 533s *** Maximum discarded weight = 0 533s ****************************************************************** 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (0, 1) is -109.151043410447 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (1, 2) is -109.151043410447 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (2, 3) is -109.151043410447 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (3, 4) is -109.151043410447 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (4, 5) is -109.151043410447 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (5, 6) is -109.151043410446 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (6, 7) is -109.151043410447 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (7, 8) is -109.151043410447 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (8, 9) is -109.151043410447 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (9, 10) is -109.151043410447 534s ****************************************************************** 534s *** Information on right sweep 0 of instruction 1: 534s *** Elapsed wall time = 0.457037 seconds 534s *** |--> S.join = 0.001709 seconds 534s *** |--> S.solve = 0.265827 seconds 534s *** |--> S.split = 0.008394 seconds 534s *** |--> Tensor update = 0.180916 seconds 534s *** |--> create = 0.028799 seconds 534s *** |--> destroy = 0.002107 seconds 534s *** |--> disk write = 0.014635 seconds 534s *** |--> disk read = 0.009475 seconds 534s *** |--> calc = 0.12589 seconds 534s *** Disk write bandwidth = 1295.38934549293 MB/s 534s *** Disk read bandwidth = 2000.5327290155 MB/s 534s *** Minimum energy = -109.151043410447 534s *** Maximum discarded weight = 0 534s *** Energy difference with respect to previous leftright sweep = 1.53050905282726e-11 534s ****************************************************************** 534s *** Information on completed instruction 1: 534s *** The reduced virtual dimension DSU(2) = 1000 534s *** The total number of reduced MPS variables = 42088 534s *** Minimum energy encountered during all instructions = -109.151043410447 534s *** Minimum energy encountered during the last sweep = -109.151043410447 534s *** Maximum discarded weight during the last sweep = 0 534s ****************************************************************** 534s ******************************************** 534s *** 2-RDM and Correlations calculation *** 534s ******************************************** 534s N(N-1) = 90 534s Double trace of DMRG 2-RDM = 90.0000000000001 534s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 534s NOON of irrep Ag = [ 1.98870993934606 , 1.97535639881476 , 0.00984658522975137 , 0.00471479202188894 ]. 534s NOON of irrep B2g = [ 0.0697523373947502 ]. 534s NOON of irrep B3g = [ 0.0697523373946594 ]. 534s NOON of irrep B1u = [ 1.97775815302076 , 0.0233194557794348 , 0.00720915368195096 , 0.00159949148616216 ]. 534s NOON of irrep B2u = [ 1.93599067791492 ]. 534s NOON of irrep B3u = [ 1.93599067791492 ]. 534s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252970154 , 1.33875135445526 , 1.37978878235943 , 1.2042272244833 , 0.251359552856153 , 0.251359552856008 , 0.225831231512449 , 1.27403575333035 , 1.36623478651368 , 1.04224606516252 , 0.240070983620135 , 0.240070983620115 ]. 534s Idistance(0) = 8.93659280529162 534s Idistance(1) = 11.6776773603534 534s Idistance(2) = 19.6077545674844 534s *************************************************** 534s *** Timing information 2-RDM and Correlations *** 534s *************************************************** 534s *** Elapsed wall time = 0.532685 seconds 534s *** |--> MPS gauge change = 0.003105 seconds 534s *** |--> Diagram calc = 0.134229 seconds 534s *** |--> Tensor update = 0.394565 seconds 534s *** |--> create = 0.058801 seconds 534s *** |--> destroy = 0.004246 seconds 534s *** |--> disk write = 0.033637 seconds 534s *** |--> disk read = 0.021135 seconds 534s *** |--> calc = 0.276656 seconds 534s *** Disk write bandwidth = 1127.83440682531 MB/s 534s *** Disk read bandwidth = 1794.98301123174 MB/s 534s *************************************************** 534s Info on DMRG::operators rm call to system: 0 534s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352549675305 534s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 534s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967263297 534s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 534s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 8.82501385325026e-14 534s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46250540285427 -0.462505402854266 534s 534s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 534s Copyright (C) 2013-2021 Sebastian Wouters 534s 534s This program is free software; you can redistribute it and/or modify 534s it under the terms of the GNU General Public License as published by 534s the Free Software Foundation; either version 2 of the License, or 534s (at your option) any later version. 534s 534s This program is distributed in the hope that it will be useful, 534s but WITHOUT ANY WARRANTY; without even the implied warranty of 534s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 534s GNU General Public License for more details. 534s 534s You should have received a copy of the GNU General Public License along 534s with this program; if not, write to the Free Software Foundation, Inc., 534s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 534s 534s Stats: nIt(DAVIDSON) = 7 534s Energy at sites (10, 11) is -101.903454203379 534s Stats: nIt(DAVIDSON) = 12 534s Energy at sites (9, 10) is -102.396658154419 534s Stats: nIt(DAVIDSON) = 14 534s Energy at sites (8, 9) is -102.950152946341 535s Stats: nIt(DAVIDSON) = 21 535s Energy at sites (7, 8) is -104.655137116586 535s Stats: nIt(DAVIDSON) = 28 535s Energy at sites (6, 7) is -107.914838684678 540s Stats: nIt(DAVIDSON) = 36 540s Energy at sites (5, 6) is -109.151039573098 541s Stats: nIt(DAVIDSON) = 8 541s Energy at sites (4, 5) is -109.15104350791 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (3, 4) is -109.15104350791 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (2, 3) is -109.15104350791 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (1, 2) is -109.15104350791 541s ****************************************************************** 541s *** Information on left sweep 0 of instruction 0: 541s *** Elapsed wall time = 6.718161 seconds 541s *** |--> S.join = 0.005918 seconds 541s *** |--> S.solve = 6.432397 seconds 541s *** |--> S.split = 0.016061 seconds 541s *** |--> Tensor update = 0.262731 seconds 541s *** |--> create = 0.030473 seconds 541s *** |--> destroy = 0.002818 seconds 541s *** |--> disk write = 0.032854 seconds 541s *** |--> disk read = 0.0217 seconds 541s *** |--> calc = 0.174829 seconds 541s *** Disk write bandwidth = 576.947939594018 MB/s 541s *** Disk read bandwidth = 873.641616188434 MB/s 541s *** Minimum energy = -109.15104350791 541s *** Maximum discarded weight = 0 541s ****************************************************************** 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (0, 1) is -109.15104350791 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (1, 2) is -109.15104350791 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (2, 3) is -109.15104350791 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (3, 4) is -109.15104350791 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (4, 5) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (5, 6) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (6, 7) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (7, 8) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (8, 9) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (9, 10) is -109.15104350791 542s ****************************************************************** 542s *** Information on right sweep 0 of instruction 0: 542s *** Elapsed wall time = 0.725314 seconds 542s *** |--> S.join = 0.004544 seconds 542s *** |--> S.solve = 0.369261 seconds 542s *** |--> S.split = 0.010137 seconds 542s *** |--> Tensor update = 0.34098 seconds 542s *** |--> create = 0.038307 seconds 542s *** |--> destroy = 0.004874 seconds 542s *** |--> disk write = 0.033619 seconds 542s *** |--> disk read = 0.013648 seconds 542s *** |--> calc = 0.250503 seconds 542s *** Disk write bandwidth = 563.908000573755 MB/s 542s *** Disk read bandwidth = 1388.85167111825 MB/s 542s *** Minimum energy = -109.15104350791 542s *** Maximum discarded weight = 0 542s *** Energy difference with respect to previous leftright sweep = 109.15104350791 542s ****************************************************************** 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (10, 11) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (9, 10) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (8, 9) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (7, 8) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (6, 7) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (5, 6) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (4, 5) is -109.15104350791 542s Stats: nIt(DAVIDSON) = 1 542s Energy at sites (3, 4) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (2, 3) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (1, 2) is -109.15104350791 543s ****************************************************************** 543s *** Information on left sweep 1 of instruction 0: 543s *** Elapsed wall time = 0.658987 seconds 543s *** |--> S.join = 0.002097 seconds 543s *** |--> S.solve = 0.427425 seconds 543s *** |--> S.split = 0.009151 seconds 543s *** |--> Tensor update = 0.218599 seconds 543s *** |--> create = 0.036262 seconds 543s *** |--> destroy = 0.002601 seconds 543s *** |--> disk write = 0.01961 seconds 543s *** |--> disk read = 0.012796 seconds 543s *** |--> calc = 0.147305 seconds 543s *** Disk write bandwidth = 966.601101857311 MB/s 543s *** Disk read bandwidth = 1481.55853948805 MB/s 543s *** Minimum energy = -109.15104350791 543s *** Maximum discarded weight = 0 543s ****************************************************************** 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (0, 1) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (1, 2) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (2, 3) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (3, 4) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (4, 5) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (5, 6) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (6, 7) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (7, 8) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (8, 9) is -109.15104350791 543s Stats: nIt(DAVIDSON) = 1 543s Energy at sites (9, 10) is -109.15104350791 543s ****************************************************************** 543s *** Information on right sweep 1 of instruction 0: 543s *** Elapsed wall time = 0.443011 seconds 543s *** |--> S.join = 0.003101 seconds 543s *** |--> S.solve = 0.254722 seconds 543s *** |--> S.split = 0.008056 seconds 543s *** |--> Tensor update = 0.176964 seconds 543s *** |--> create = 0.025192 seconds 543s *** |--> destroy = 0.00189 seconds 543s *** |--> disk write = 0.016817 seconds 543s *** |--> disk read = 0.008686 seconds 543s *** |--> calc = 0.124364 seconds 543s *** Disk write bandwidth = 1127.31302082946 MB/s 543s *** Disk read bandwidth = 2182.25277543425 MB/s 543s *** Minimum energy = -109.15104350791 543s *** Maximum discarded weight = 0 543s *** Energy difference with respect to previous leftright sweep = 0 543s ****************************************************************** 543s *** Information on completed instruction 0: 543s *** The reduced virtual dimension DSU(2) = 500 543s *** The total number of reduced MPS variables = 42088 543s *** Minimum energy encountered during all instructions = -109.15104350791 543s *** Minimum energy encountered during the last sweep = -109.15104350791 543s *** Maximum discarded weight during the last sweep = 0 543s ****************************************************************** 543s Stats: nIt(DAVIDSON) = 6 543s Energy at sites (10, 11) is -109.151043507911 543s Stats: nIt(DAVIDSON) = 8 543s Energy at sites (9, 10) is -109.151043507914 543s Stats: nIt(DAVIDSON) = 9 543s Energy at sites (8, 9) is -109.151043507915 543s Stats: nIt(DAVIDSON) = 13 543s Energy at sites (7, 8) is -109.151043507918 543s Stats: nIt(DAVIDSON) = 16 543s Energy at sites (6, 7) is -109.151043507922 546s Stats: nIt(DAVIDSON) = 16 546s Energy at sites (5, 6) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 9 547s Energy at sites (4, 5) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (3, 4) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (2, 3) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (1, 2) is -109.151043507927 547s ****************************************************************** 547s *** Information on left sweep 0 of instruction 1: 547s *** Elapsed wall time = 4.042879 seconds 547s *** |--> S.join = 0.005261 seconds 547s *** |--> S.solve = 3.773358 seconds 547s *** |--> S.split = 0.012938 seconds 547s *** |--> Tensor update = 0.248414 seconds 547s *** |--> create = 0.039868 seconds 547s *** |--> destroy = 0.003122 seconds 547s *** |--> disk write = 0.03564 seconds 547s *** |--> disk read = 0.014646 seconds 547s *** |--> calc = 0.155087 seconds 547s *** Disk write bandwidth = 531.847575965821 MB/s 547s *** Disk read bandwidth = 1294.41643256104 MB/s 547s *** Minimum energy = -109.151043507927 547s *** Maximum discarded weight = 0 547s ****************************************************************** 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (0, 1) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (1, 2) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (2, 3) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (3, 4) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (4, 5) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (5, 6) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (6, 7) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (7, 8) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (8, 9) is -109.151043507927 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (9, 10) is -109.151043507927 547s ****************************************************************** 547s *** Information on right sweep 0 of instruction 1: 547s *** Elapsed wall time = 0.475953 seconds 547s *** |--> S.join = 0.002255 seconds 547s *** |--> S.solve = 0.269866 seconds 547s *** |--> S.split = 0.008123 seconds 547s *** |--> Tensor update = 0.194143 seconds 547s *** |--> create = 0.035038 seconds 547s *** |--> destroy = 0.002675 seconds 547s *** |--> disk write = 0.018922 seconds 547s *** |--> disk read = 0.014729 seconds 547s *** |--> calc = 0.122704 seconds 547s *** Disk write bandwidth = 1001.90376658329 MB/s 547s *** Disk read bandwidth = 1286.92019875225 MB/s 548s *** Minimum energy = -109.151043507927 548s *** Maximum discarded weight = 0 548s *** Energy difference with respect to previous leftright sweep = 1.72803993336856e-11 548s ****************************************************************** 548s *** Information on completed instruction 1: 548s *** The reduced virtual dimension DSU(2) = 1000 548s *** The total number of reduced MPS variables = 42088 548s *** Minimum energy encountered during all instructions = -109.151043507927 548s *** Minimum energy encountered during the last sweep = -109.151043507927 548s *** Maximum discarded weight during the last sweep = 0 548s ****************************************************************** 548s ******************************************** 548s *** 2-RDM and Correlations calculation *** 548s ******************************************** 548s N(N-1) = 90 548s Double trace of DMRG 2-RDM = 90 548s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507927 548s NOON of irrep Ag = [ 1.98871065880973 , 1.97536184595607 , 0.00984594629091026 , 0.00470488708825282 ]. 548s NOON of irrep B2g = [ 0.0697521716974243 ]. 548s NOON of irrep B3g = [ 0.0697521716974623 ]. 548s NOON of irrep B1u = [ 1.97776167372106 , 0.0233210564374616 , 0.00720720287062961 , 0.00159952850069652 ]. 548s NOON of irrep B2u = [ 1.93599142846514 ]. 548s NOON of irrep B3u = [ 1.93599142846517 ]. 548s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463431766828 , 1.33874673426534 , 1.3797870481517 , 1.20421783723319 , 0.251356538368195 , 0.251356538368375 , 0.225830067751331 , 1.27404268326601 , 1.36623614901463 , 1.04223026107124 , 0.240066873862538 , 0.240066873862379 ]. 548s Idistance(0) = 8.93660104455343 548s Idistance(1) = 11.6776635468695 548s Idistance(2) = 19.6074018132888 548s *************************************************** 548s *** Timing information 2-RDM and Correlations *** 548s *************************************************** 548s *** Elapsed wall time = 0.609243 seconds 548s *** |--> MPS gauge change = 0.00611300000000004 seconds 548s *** |--> Diagram calc = 0.148022 seconds 548s *** |--> Tensor update = 0.452929 seconds 548s *** |--> create = 0.05976 seconds 548s *** |--> destroy = 0.00717400000000001 seconds 548s *** |--> disk write = 0.037798 seconds 548s *** |--> disk read = 0.023236 seconds 548s *** |--> calc = 0.324844 seconds 548s *** Disk write bandwidth = 1003.67654220813 MB/s 548s *** Disk read bandwidth = 1632.68057937609 MB/s 548s *************************************************** 548s Info on DMRG::operators rm call to system: 0 548s DMRGSCF::construct_gradient : Norm of the gradient = 6.90535509454886e-06 548s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 548s DMRGSCF::augmentedHessianNR : Norm of the update = 6.71063576897071e-05 548s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 548s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 5.27904348728922e-14 548s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15648073560267 -0.219347933089802 0.062867197487131 548s 548s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 548s Copyright (C) 2013-2021 Sebastian Wouters 548s 548s This program is free software; you can redistribute it and/or modify 548s it under the terms of the GNU General Public License as published by 548s the Free Software Foundation; either version 2 of the License, or 548s (at your option) any later version. 548s 548s This program is distributed in the hope that it will be useful, 548s but WITHOUT ANY WARRANTY; without even the implied warranty of 548s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 548s GNU General Public License for more details. 548s 548s You should have received a copy of the GNU General Public License along 548s with this program; if not, write to the Free Software Foundation, Inc., 548s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 548s 548s Stats: nIt(DAVIDSON) = 8 548s Energy at sites (10, 11) is -101.517089416431 548s Stats: nIt(DAVIDSON) = 15 548s Energy at sites (9, 10) is -102.255551800194 548s Stats: nIt(DAVIDSON) = 17 548s Energy at sites (8, 9) is -103.410787196234 548s Stats: nIt(DAVIDSON) = 18 548s Energy at sites (7, 8) is -106.143285993637 549s Stats: nIt(DAVIDSON) = 25 549s Energy at sites (6, 7) is -107.915107417392 554s Stats: nIt(DAVIDSON) = 37 554s Energy at sites (5, 6) is -109.1510391613 555s Stats: nIt(DAVIDSON) = 8 555s Energy at sites (4, 5) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (3, 4) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (2, 3) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (1, 2) is -109.151043508001 555s ****************************************************************** 555s *** Information on left sweep 0 of instruction 0: 555s *** Elapsed wall time = 6.642724 seconds 555s *** |--> S.join = 0.002401 seconds 555s *** |--> S.solve = 6.451182 seconds 555s *** |--> S.split = 0.010966 seconds 555s *** |--> Tensor update = 0.177314 seconds 555s *** |--> create = 0.030469 seconds 555s *** |--> destroy = 0.003107 seconds 555s *** |--> disk write = 0.016556 seconds 555s *** |--> disk read = 0.011632 seconds 555s *** |--> calc = 0.11552 seconds 555s *** Disk write bandwidth = 1144.90502581674 MB/s 555s *** Disk read bandwidth = 1629.8162887972 MB/s 555s *** Minimum energy = -109.151043508001 555s *** Maximum discarded weight = 0 555s ****************************************************************** 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (0, 1) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (1, 2) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (2, 3) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (3, 4) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (4, 5) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (5, 6) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (6, 7) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (7, 8) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (8, 9) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (9, 10) is -109.151043508001 555s ****************************************************************** 555s *** Information on right sweep 0 of instruction 0: 555s *** Elapsed wall time = 0.515937 seconds 555s *** |--> S.join = 0.002994 seconds 555s *** |--> S.solve = 0.281291 seconds 555s *** |--> S.split = 0.009382 seconds 555s *** |--> Tensor update = 0.220994 seconds 555s *** |--> create = 0.035637 seconds 555s *** |--> destroy = 0.002382 seconds 555s *** |--> disk write = 0.017219 seconds 555s *** |--> disk read = 0.011534 seconds 555s *** |--> calc = 0.154182 seconds 555s *** Disk write bandwidth = 1100.99442890348 MB/s 555s *** Disk read bandwidth = 1643.40624305721 MB/s 555s *** Minimum energy = -109.151043508001 555s *** Maximum discarded weight = 0 555s *** Energy difference with respect to previous leftright sweep = 109.151043508001 555s ****************************************************************** 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (10, 11) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (9, 10) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (8, 9) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (7, 8) is -109.151043508001 555s Stats: nIt(DAVIDSON) = 1 555s Energy at sites (6, 7) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (5, 6) is -109.151043508 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (4, 5) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (3, 4) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (2, 3) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (1, 2) is -109.151043508001 556s ****************************************************************** 556s *** Information on left sweep 1 of instruction 0: 556s *** Elapsed wall time = 0.546531 seconds 556s *** |--> S.join = 0.002295 seconds 556s *** |--> S.solve = 0.310622 seconds 556s *** |--> S.split = 0.012173 seconds 556s *** |--> Tensor update = 0.221215 seconds 556s *** |--> create = 0.032981 seconds 556s *** |--> destroy = 0.002985 seconds 556s *** |--> disk write = 0.019684 seconds 556s *** |--> disk read = 0.015579 seconds 556s *** |--> calc = 0.14993 seconds 556s *** Disk write bandwidth = 962.967263128525 MB/s 556s *** Disk read bandwidth = 1216.89601844079 MB/s 556s *** Minimum energy = -109.151043508001 556s *** Maximum discarded weight = 0 556s ****************************************************************** 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (0, 1) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (1, 2) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (2, 3) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (3, 4) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (4, 5) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (5, 6) is -109.151043508 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (6, 7) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (7, 8) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (8, 9) is -109.151043508001 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (9, 10) is -109.151043508001 556s ****************************************************************** 556s *** Information on right sweep 1 of instruction 0: 556s *** Elapsed wall time = 0.517714 seconds 556s *** |--> S.join = 0.005522 seconds 556s *** |--> S.solve = 0.28687 seconds 556s *** |--> S.split = 0.011009 seconds 556s *** |--> Tensor update = 0.214199 seconds 556s *** |--> create = 0.025651 seconds 556s *** |--> destroy = 0.003477 seconds 556s *** |--> disk write = 0.017821 seconds 556s *** |--> disk read = 0.01416 seconds 556s *** |--> calc = 0.15307 seconds 556s *** Disk write bandwidth = 1063.80242810668 MB/s 556s *** Disk read bandwidth = 1338.63330560889 MB/s 556s *** Minimum energy = -109.151043508001 556s *** Maximum discarded weight = 0 556s *** Energy difference with respect to previous leftright sweep = 5.6843418860808e-14 556s ****************************************************************** 556s *** Information on completed instruction 0: 556s *** The reduced virtual dimension DSU(2) = 500 556s *** The total number of reduced MPS variables = 42088 556s *** Minimum energy encountered during all instructions = -109.151043508001 556s *** Minimum energy encountered during the last sweep = -109.151043508001 556s *** Maximum discarded weight during the last sweep = 0 556s ****************************************************************** 556s Stats: nIt(DAVIDSON) = 6 556s Energy at sites (10, 11) is -109.151043508002 556s Stats: nIt(DAVIDSON) = 8 556s Energy at sites (9, 10) is -109.151043508005 556s Stats: nIt(DAVIDSON) = 10 556s Energy at sites (8, 9) is -109.151043508007 557s Stats: nIt(DAVIDSON) = 12 557s Energy at sites (7, 8) is -109.15104350801 557s Stats: nIt(DAVIDSON) = 16 557s Energy at sites (6, 7) is -109.151043508015 559s Stats: nIt(DAVIDSON) = 15 559s Energy at sites (5, 6) is -109.15104350802 560s Stats: nIt(DAVIDSON) = 9 560s Energy at sites (4, 5) is -109.15104350802 560s Stats: nIt(DAVIDSON) = 1 560s Energy at sites (3, 4) is -109.15104350802 560s Stats: nIt(DAVIDSON) = 1 560s Energy at sites (2, 3) is -109.15104350802 560s Stats: nIt(DAVIDSON) = 1 560s Energy at sites (1, 2) is -109.15104350802 560s ****************************************************************** 560s *** Information on left sweep 0 of instruction 1: 560s *** Elapsed wall time = 3.859839 seconds 560s *** |--> S.join = 0.00196 seconds 560s *** |--> S.solve = 3.60766 seconds 560s *** |--> S.split = 0.019382 seconds 560s *** |--> Tensor update = 0.230425 seconds 560s *** |--> create = 0.02819 seconds 560s *** |--> destroy = 0.002934 seconds 560s *** |--> disk write = 0.022423 seconds 560s *** |--> disk read = 0.011797 seconds 560s *** |--> calc = 0.165054 seconds 560s *** Disk write bandwidth = 845.339499951919 MB/s 560s *** Disk read bandwidth = 1607.02068926753 MB/s 560s *** Minimum energy = -109.15104350802 560s *** Maximum discarded weight = 0 560s ****************************************************************** 560s Stats: nIt(DAVIDSON) = 1 560s Energy at sites (0, 1) is -109.15104350802 560s Stats: nIt(DAVIDSON) = 1 560s Energy at sites (1, 2) is -109.15104350802 560s Stats: nIt(DAVIDSON) = 1 560s Energy at sites (2, 3) is -109.15104350802 560s Stats: nIt(DAVIDSON) = 1 560s Energy at sites (3, 4) is -109.15104350802 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (4, 5) is -109.15104350802 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (5, 6) is -109.15104350802 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (6, 7) is -109.15104350802 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (7, 8) is -109.15104350802 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (8, 9) is -109.15104350802 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (9, 10) is -109.15104350802 561s ****************************************************************** 561s *** Information on right sweep 0 of instruction 1: 561s *** Elapsed wall time = 0.523242 seconds 561s *** |--> S.join = 0.001892 seconds 561s *** |--> S.solve = 0.307167 seconds 561s *** |--> S.split = 0.011494 seconds 561s *** |--> Tensor update = 0.202228 seconds 561s *** |--> create = 0.034991 seconds 561s *** |--> destroy = 0.002187 seconds 561s *** |--> disk write = 0.015404 seconds 561s *** |--> disk read = 0.012482 seconds 561s *** |--> calc = 0.137138 seconds 561s *** Disk write bandwidth = 1230.72079143658 MB/s 561s *** Disk read bandwidth = 1518.59057902755 MB/s 561s *** Minimum energy = -109.15104350802 561s *** Maximum discarded weight = 0 561s *** Energy difference with respect to previous leftright sweep = 1.94120275409659e-11 561s ****************************************************************** 561s *** Information on completed instruction 1: 561s *** The reduced virtual dimension DSU(2) = 1000 561s *** The total number of reduced MPS variables = 42088 561s *** Minimum energy encountered during all instructions = -109.15104350802 561s *** Minimum energy encountered during the last sweep = -109.15104350802 561s *** Maximum discarded weight during the last sweep = 0 561s ****************************************************************** 561s ******************************************** 561s *** 2-RDM and Correlations calculation *** 561s ******************************************** 561s N(N-1) = 90 561s Double trace of DMRG 2-RDM = 89.9999999999999 561s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 561s NOON of irrep Ag = [ 1.98871063354219 , 1.97536197392383 , 0.00984591824308915 , 0.004704615071734 ]. 561s NOON of irrep B2g = [ 0.0697523245762845 ]. 561s NOON of irrep B3g = [ 0.0697523245764255 ]. 561s NOON of irrep B1u = [ 1.97776169871562 , 0.0233211318885054 , 0.00720716923376006 , 0.00159956954488956 ]. 561s NOON of irrep B2u = [ 1.93599132034175 ]. 561s NOON of irrep B3u = [ 1.9359913203419 ]. 561s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463354799422 , 1.33874659265015 , 1.37978703633504 , 1.20421753450814 , 0.251356882305876 , 0.251356882306207 , 0.225830076521466 , 1.27404307661659 , 1.36623613961073 , 1.04222966173094 , 0.24006713836413 , 0.240067138363772 ]. 561s Idistance(0) = 8.93660095179676 561s Idistance(1) = 11.6776626714165 561s Idistance(2) = 19.6073908461178 561s *************************************************** 561s *** Timing information 2-RDM and Correlations *** 561s *************************************************** 561s *** Elapsed wall time = 0.595343 seconds 561s *** |--> MPS gauge change = 0.003568 seconds 561s *** |--> Diagram calc = 0.157011 seconds 561s *** |--> Tensor update = 0.433743 seconds 561s *** |--> create = 0.063763 seconds 561s *** |--> destroy = 0.005572 seconds 561s *** |--> disk write = 0.033132 seconds 561s *** |--> disk read = 0.022807 seconds 561s *** |--> calc = 0.308357 seconds 561s *** Disk write bandwidth = 1145.02492884169 MB/s 561s *** Disk read bandwidth = 1663.3913246978 MB/s 561s *************************************************** 561s Info on DMRG::operators rm call to system: 0 561s DMRGSCF::construct_gradient : Norm of the gradient = 3.67631312067511e-07 561s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 26 Davidson iterations. 561s DMRGSCF::augmentedHessianNR : Norm of the update = 7.25494781526373e-07 561s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 561s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.39334857803806e-13 561s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.03455954509598 -0.0387788680443511 0.00586196495231231 -0.00164264200394579 561s 561s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 561s Copyright (C) 2013-2021 Sebastian Wouters 561s 561s This program is free software; you can redistribute it and/or modify 561s it under the terms of the GNU General Public License as published by 561s the Free Software Foundation; either version 2 of the License, or 561s (at your option) any later version. 561s 561s This program is distributed in the hope that it will be useful, 561s but WITHOUT ANY WARRANTY; without even the implied warranty of 561s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 561s GNU General Public License for more details. 561s 561s You should have received a copy of the GNU General Public License along 561s with this program; if not, write to the Free Software Foundation, Inc., 561s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 561s 562s Stats: nIt(DAVIDSON) = 6 562s Energy at sites (10, 11) is -101.906157814737 562s Stats: nIt(DAVIDSON) = 9 562s Energy at sites (9, 10) is -102.391397557367 562s Stats: nIt(DAVIDSON) = 25 562s Energy at sites (8, 9) is -103.65200452388 562s Stats: nIt(DAVIDSON) = 14 562s Energy at sites (7, 8) is -104.976545116119 563s Stats: nIt(DAVIDSON) = 29 563s Energy at sites (6, 7) is -107.891457923163 568s Stats: nIt(DAVIDSON) = 37 568s Energy at sites (5, 6) is -109.151040042106 568s Stats: nIt(DAVIDSON) = 8 568s Energy at sites (4, 5) is -109.151043508008 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (3, 4) is -109.151043508008 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (2, 3) is -109.151043508008 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (1, 2) is -109.151043508008 568s ****************************************************************** 568s *** Information on left sweep 0 of instruction 0: 568s *** Elapsed wall time = 6.785514 seconds 568s *** |--> S.join = 0.002587 seconds 568s *** |--> S.solve = 6.557095 seconds 568s *** |--> S.split = 0.019431 seconds 568s *** |--> Tensor update = 0.205906 seconds 568s *** |--> create = 0.029067 seconds 568s *** |--> destroy = 0.003695 seconds 568s *** |--> disk write = 0.01749 seconds 568s *** |--> disk read = 0.01201 seconds 568s *** |--> calc = 0.143623 seconds 568s *** Disk write bandwidth = 1083.76487177941 MB/s 568s *** Disk read bandwidth = 1578.51982275513 MB/s 568s *** Minimum energy = -109.151043508008 568s *** Maximum discarded weight = 0 568s ****************************************************************** 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (0, 1) is -109.151043508008 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (1, 2) is -109.151043508008 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (2, 3) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (3, 4) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (4, 5) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (5, 6) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (6, 7) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (7, 8) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (8, 9) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (9, 10) is -109.151043508008 569s ****************************************************************** 569s *** Information on right sweep 0 of instruction 0: 569s *** Elapsed wall time = 0.503083 seconds 569s *** |--> S.join = 0.001871 seconds 569s *** |--> S.solve = 0.277141 seconds 569s *** |--> S.split = 0.011998 seconds 569s *** |--> Tensor update = 0.211769 seconds 569s *** |--> create = 0.030311 seconds 569s *** |--> destroy = 0.002573 seconds 569s *** |--> disk write = 0.019904 seconds 569s *** |--> disk read = 0.017498 seconds 569s *** |--> calc = 0.141464 seconds 569s *** Disk write bandwidth = 952.473024080037 MB/s 569s *** Disk read bandwidth = 1083.26937978179 MB/s 569s *** Minimum energy = -109.151043508008 569s *** Maximum discarded weight = 0 569s *** Energy difference with respect to previous leftright sweep = 109.151043508008 569s ****************************************************************** 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (10, 11) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (9, 10) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (8, 9) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (7, 8) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (6, 7) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (5, 6) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (4, 5) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (3, 4) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (2, 3) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (1, 2) is -109.151043508008 569s ****************************************************************** 569s *** Information on left sweep 1 of instruction 0: 569s *** Elapsed wall time = 0.496034 seconds 569s *** |--> S.join = 0.001907 seconds 569s *** |--> S.solve = 0.275311 seconds 569s *** |--> S.split = 0.013059 seconds 569s *** |--> Tensor update = 0.203806 seconds 569s *** |--> create = 0.031757 seconds 569s *** |--> destroy = 0.002581 seconds 569s *** |--> disk write = 0.024095 seconds 569s *** |--> disk read = 0.011059 seconds 569s *** |--> calc = 0.134295 seconds 569s *** Disk write bandwidth = 786.679709791321 MB/s 569s *** Disk read bandwidth = 1714.26196503202 MB/s 569s *** Minimum energy = -109.151043508008 569s *** Maximum discarded weight = 0 569s ****************************************************************** 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (0, 1) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (1, 2) is -109.151043508008 569s Stats: nIt(DAVIDSON) = 1 569s Energy at sites (2, 3) is -109.151043508008 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (3, 4) is -109.151043508008 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (4, 5) is -109.151043508008 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (5, 6) is -109.151043508008 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (6, 7) is -109.151043508008 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (7, 8) is -109.151043508008 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (8, 9) is -109.151043508008 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (9, 10) is -109.151043508008 570s ****************************************************************** 570s *** Information on right sweep 1 of instruction 0: 570s *** Elapsed wall time = 0.605651 seconds 570s *** |--> S.join = 0.004118 seconds 570s *** |--> S.solve = 0.35664 seconds 570s *** |--> S.split = 0.008694 seconds 570s *** |--> Tensor update = 0.235724 seconds 570s *** |--> create = 0.0277 seconds 570s *** |--> destroy = 0.003559 seconds 570s *** |--> disk write = 0.026488 seconds 570s *** |--> disk read = 0.011559 seconds 570s *** |--> calc = 0.166367 seconds 570s *** Disk write bandwidth = 715.721197194543 MB/s 570s *** Disk read bandwidth = 1639.85185633895 MB/s 570s *** Minimum energy = -109.151043508008 570s *** Maximum discarded weight = 0 570s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-14 570s ****************************************************************** 570s *** Information on completed instruction 0: 570s *** The reduced virtual dimension DSU(2) = 500 570s *** The total number of reduced MPS variables = 42088 570s *** Minimum energy encountered during all instructions = -109.151043508008 570s *** Minimum energy encountered during the last sweep = -109.151043508008 570s *** Maximum discarded weight during the last sweep = 0 570s ****************************************************************** 570s Stats: nIt(DAVIDSON) = 6 570s Energy at sites (10, 11) is -109.151043508009 570s Stats: nIt(DAVIDSON) = 8 570s Energy at sites (9, 10) is -109.151043508011 570s Stats: nIt(DAVIDSON) = 8 570s Energy at sites (8, 9) is -109.151043508012 570s Stats: nIt(DAVIDSON) = 12 570s Energy at sites (7, 8) is -109.151043508013 571s Stats: nIt(DAVIDSON) = 15 571s Energy at sites (6, 7) is -109.151043508017 572s Stats: nIt(DAVIDSON) = 15 572s Energy at sites (5, 6) is -109.15104350802 573s Stats: nIt(DAVIDSON) = 9 573s Energy at sites (4, 5) is -109.15104350802 573s Stats: nIt(DAVIDSON) = 1 573s Energy at sites (3, 4) is -109.15104350802 573s Stats: nIt(DAVIDSON) = 1 573s Energy at sites (2, 3) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (1, 2) is -109.15104350802 574s ****************************************************************** 574s *** Information on left sweep 0 of instruction 1: 574s *** Elapsed wall time = 3.454232 seconds 574s *** |--> S.join = 0.004061 seconds 574s *** |--> S.solve = 3.223324 seconds 574s *** |--> S.split = 0.011662 seconds 574s *** |--> Tensor update = 0.213979 seconds 574s *** |--> create = 0.043436 seconds 574s *** |--> destroy = 0.002972 seconds 574s *** |--> disk write = 0.021632 seconds 574s *** |--> disk read = 0.021434 seconds 574s *** |--> calc = 0.124424 seconds 574s *** Disk write bandwidth = 876.250351674458 MB/s 574s *** Disk read bandwidth = 884.483674129377 MB/s 574s *** Minimum energy = -109.15104350802 574s *** Maximum discarded weight = 0 574s ****************************************************************** 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (0, 1) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (1, 2) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (2, 3) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (3, 4) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (4, 5) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (5, 6) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (6, 7) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (7, 8) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (8, 9) is -109.15104350802 574s Stats: nIt(DAVIDSON) = 1 574s Energy at sites (9, 10) is -109.15104350802 574s ****************************************************************** 574s *** Information on right sweep 0 of instruction 1: 574s *** Elapsed wall time = 0.506195 seconds 574s *** |--> S.join = 0.002091 seconds 574s *** |--> S.solve = 0.290294 seconds 574s *** |--> S.split = 0.008473 seconds 574s *** |--> Tensor update = 0.204899 seconds 574s *** |--> create = 0.032886 seconds 574s *** |--> destroy = 0.002132 seconds 574s *** |--> disk write = 0.020221 seconds 574s *** |--> disk read = 0.015211 seconds 574s *** |--> calc = 0.134423 seconds 574s *** Disk write bandwidth = 937.54132195683 MB/s 574s *** Disk read bandwidth = 1246.14079333521 MB/s 574s *** Minimum energy = -109.15104350802 574s *** Maximum discarded weight = 0 574s *** Energy difference with respect to previous leftright sweep = 1.16386900117504e-11 574s ****************************************************************** 574s *** Information on completed instruction 1: 574s *** The reduced virtual dimension DSU(2) = 1000 574s *** The total number of reduced MPS variables = 42088 574s *** Minimum energy encountered during all instructions = -109.15104350802 574s *** Minimum energy encountered during the last sweep = -109.15104350802 574s *** Maximum discarded weight during the last sweep = 0 574s ****************************************************************** 574s ******************************************** 574s *** 2-RDM and Correlations calculation *** 574s ******************************************** 574s N(N-1) = 90 574s Double trace of DMRG 2-RDM = 90 574s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 574s NOON of irrep Ag = [ 1.98871063372116 , 1.97536197527765 , 0.00984591697119312 , 0.00470461413437919 ]. 574s NOON of irrep B2g = [ 0.0697523322163207 ]. 574s NOON of irrep B3g = [ 0.0697523322165734 ]. 574s NOON of irrep B1u = [ 1.97776169570266 , 0.0233211324912765 , 0.00720716802287281 , 0.00159956992347787 ]. 574s NOON of irrep B2u = [ 1.93599131466115 ]. 574s NOON of irrep B3u = [ 1.93599131466129 ]. 575s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463352490002 , 1.33874659821454 , 1.37978703823802 , 1.2042175141529 , 0.251356901224209 , 0.25135690122466 , 0.22583008399997 , 1.27404308852414 , 1.36623613778173 , 1.04222964153985 , 0.240067153810292 , 0.240067153810031 ]. 575s Idistance(0) = 8.93660094790289 575s Idistance(1) = 11.6776626913094 575s Idistance(2) = 19.6073908730371 575s *************************************************** 575s *** Timing information 2-RDM and Correlations *** 575s *************************************************** 575s *** Elapsed wall time = 0.665123 seconds 575s *** |--> MPS gauge change = 0.005297 seconds 575s *** |--> Diagram calc = 0.179967 seconds 575s *** |--> Tensor update = 0.479092 seconds 575s *** |--> create = 0.0636329999999999 seconds 575s *** |--> destroy = 0.006677 seconds 575s *** |--> disk write = 0.038563 seconds 575s *** |--> disk read = 0.02825 seconds 575s *** |--> calc = 0.341867 seconds 575s *** Disk write bandwidth = 983.765939952358 MB/s 575s *** Disk read bandwidth = 1342.90144928789 MB/s 575s *************************************************** 575s Info on DMRG::operators rm call to system: 0 575s DMRGSCF::construct_gradient : Norm of the gradient = 7.71180494885539e-08 575s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 20 Davidson iterations. 575s DMRGSCF::augmentedHessianNR : Norm of the update = 1.21113505192986e-07 575s No file /tmp/CheMPS2_eri_temp.h5 found. 575s 575s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 575s Copyright (C) 2013-2021 Sebastian Wouters 575s 575s This program is free software; you can redistribute it and/or modify 575s it under the terms of the GNU General Public License as published by 575s the Free Software Foundation; either version 2 of the License, or 575s (at your option) any later version. 575s 575s This program is distributed in the hope that it will be useful, 575s but WITHOUT ANY WARRANTY; without even the implied warranty of 575s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 575s GNU General Public License for more details. 575s 575s You should have received a copy of the GNU General Public License along 575s with this program; if not, write to the Free Software Foundation, Inc., 575s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 575s 575s Stats: nIt(DAVIDSON) = 8 575s Energy at sites (10, 11) is -102.07681412754 575s Stats: nIt(DAVIDSON) = 12 575s Energy at sites (9, 10) is -102.798552351793 575s Stats: nIt(DAVIDSON) = 14 575s Energy at sites (8, 9) is -103.092371703826 575s Stats: nIt(DAVIDSON) = 21 575s Energy at sites (7, 8) is -105.055966585359 576s Stats: nIt(DAVIDSON) = 27 576s Energy at sites (6, 7) is -107.924114041951 581s Stats: nIt(DAVIDSON) = 37 581s Energy at sites (5, 6) is -109.151040546893 582s Stats: nIt(DAVIDSON) = 8 582s Energy at sites (4, 5) is -109.151043508006 582s Stats: nIt(DAVIDSON) = 1 582s Energy at sites (3, 4) is -109.151043508006 582s Stats: nIt(DAVIDSON) = 1 582s Energy at sites (2, 3) is -109.151043508006 582s Stats: nIt(DAVIDSON) = 1 582s Energy at sites (1, 2) is -109.151043508006 582s ****************************************************************** 582s *** Information on left sweep 0 of instruction 0: 582s *** Elapsed wall time = 7.45254 seconds 582s *** |--> S.join = 0.007683 seconds 582s *** |--> S.solve = 7.155807 seconds 582s *** |--> S.split = 0.012345 seconds 582s *** |--> Tensor update = 0.276355 seconds 582s *** |--> create = 0.033514 seconds 582s *** |--> destroy = 0.002585 seconds 582s *** |--> disk write = 0.030807 seconds 582s *** |--> disk read = 0.013469 seconds 582s *** |--> calc = 0.195946 seconds 582s *** Disk write bandwidth = 615.283786393413 MB/s 582s *** Disk read bandwidth = 1407.53011146255 MB/s 582s *** Minimum energy = -109.151043508006 582s *** Maximum discarded weight = 0 582s ****************************************************************** 582s Stats: nIt(DAVIDSON) = 1 582s Energy at sites (0, 1) is -109.151043508006 582s Stats: nIt(DAVIDSON) = 1 582s Energy at sites (1, 2) is -109.151043508006 582s Stats: nIt(DAVIDSON) = 1 582s Energy at sites (2, 3) is -109.151043508006 582s Stats: nIt(DAVIDSON) = 1 582s Energy at sites (3, 4) is -109.151043508006 582s Stats: nIt(DAVIDSON) = 1 582s Energy at sites (4, 5) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (5, 6) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (6, 7) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (7, 8) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (8, 9) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (9, 10) is -109.151043508006 583s ****************************************************************** 583s *** Information on right sweep 0 of instruction 0: 583s *** Elapsed wall time = 0.439032 seconds 583s *** |--> S.join = 0.002652 seconds 583s *** |--> S.solve = 0.25344 seconds 583s *** |--> S.split = 0.007259 seconds 583s *** |--> Tensor update = 0.175337 seconds 583s *** |--> create = 0.026841 seconds 583s *** |--> destroy = 0.002267 seconds 583s *** |--> disk write = 0.015866 seconds 583s *** |--> disk read = 0.00901 seconds 583s *** |--> calc = 0.121338 seconds 583s *** Disk write bandwidth = 1194.88359203889 MB/s 583s *** Disk read bandwidth = 2103.77886874827 MB/s 583s *** Minimum energy = -109.151043508006 583s *** Maximum discarded weight = 0 583s *** Energy difference with respect to previous leftright sweep = 109.151043508006 583s ****************************************************************** 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (10, 11) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (9, 10) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (8, 9) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (7, 8) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (6, 7) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (5, 6) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (4, 5) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (3, 4) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (2, 3) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (1, 2) is -109.151043508006 583s ****************************************************************** 583s *** Information on left sweep 1 of instruction 0: 583s *** Elapsed wall time = 0.439862 seconds 583s *** |--> S.join = 0.001756 seconds 583s *** |--> S.solve = 0.261858 seconds 583s *** |--> S.split = 0.007384 seconds 583s *** |--> Tensor update = 0.168515 seconds 583s *** |--> create = 0.026519 seconds 583s *** |--> destroy = 0.004535 seconds 583s *** |--> disk write = 0.016469 seconds 583s *** |--> disk read = 0.01144 seconds 583s *** |--> calc = 0.109535 seconds 583s *** Disk write bandwidth = 1150.95316093399 MB/s 583s *** Disk read bandwidth = 1657.1698488889 MB/s 583s *** Minimum energy = -109.151043508006 583s *** Maximum discarded weight = 0 583s ****************************************************************** 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (0, 1) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (1, 2) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (2, 3) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (3, 4) is -109.151043508006 583s Stats: nIt(DAVIDSON) = 1 583s Energy at sites (4, 5) is -109.151043508006 584s Stats: nIt(DAVIDSON) = 1 584s Energy at sites (5, 6) is -109.151043508006 584s Stats: nIt(DAVIDSON) = 1 584s Energy at sites (6, 7) is -109.151043508006 584s Stats: nIt(DAVIDSON) = 1 584s Energy at sites (7, 8) is -109.151043508006 584s Stats: nIt(DAVIDSON) = 1 584s Energy at sites (8, 9) is -109.151043508006 584s Stats: nIt(DAVIDSON) = 1 584s Energy at sites (9, 10) is -109.151043508006 584s ****************************************************************** 584s *** Information on right sweep 1 of instruction 0: 584s *** Elapsed wall time = 0.482185 seconds 584s *** |--> S.join = 0.002715 seconds 584s *** |--> S.solve = 0.280917 seconds 584s *** |--> S.split = 0.00823 seconds 584s *** |--> Tensor update = 0.190131 seconds 584s *** |--> create = 0.026335 seconds 584s *** |--> destroy = 0.004162 seconds 584s *** |--> disk write = 0.015102 seconds 584s *** |--> disk read = 0.009658 seconds 584s *** |--> calc = 0.134857 seconds 584s *** Disk write bandwidth = 1255.33194750954 MB/s 584s *** Disk read bandwidth = 1962.62659012444 MB/s 584s *** Minimum energy = -109.151043508006 584s *** Maximum discarded weight = 0 584s *** Energy difference with respect to previous leftright sweep = 0 584s ****************************************************************** 584s *** Information on completed instruction 0: 584s *** The reduced virtual dimension DSU(2) = 500 584s *** The total number of reduced MPS variables = 42088 584s *** Minimum energy encountered during all instructions = -109.151043508006 584s *** Minimum energy encountered during the last sweep = -109.151043508006 584s *** Maximum discarded weight during the last sweep = 0 584s ****************************************************************** 584s Stats: nIt(DAVIDSON) = 6 584s Energy at sites (10, 11) is -109.151043508007 584s Stats: nIt(DAVIDSON) = 8 584s Energy at sites (9, 10) is -109.151043508011 584s Stats: nIt(DAVIDSON) = 9 584s Energy at sites (8, 9) is -109.151043508012 584s Stats: nIt(DAVIDSON) = 12 584s Energy at sites (7, 8) is -109.151043508013 584s Stats: nIt(DAVIDSON) = 15 584s Energy at sites (6, 7) is -109.151043508016 586s Stats: nIt(DAVIDSON) = 15 586s Energy at sites (5, 6) is -109.15104350802 587s Stats: nIt(DAVIDSON) = 9 587s Energy at sites (4, 5) is -109.15104350802 587s Stats: nIt(DAVIDSON) = 1 587s Energy at sites (3, 4) is -109.15104350802 587s Stats: nIt(DAVIDSON) = 1 587s Energy at sites (2, 3) is -109.15104350802 587s Stats: nIt(DAVIDSON) = 1 587s Energy at sites (1, 2) is -109.15104350802 587s ****************************************************************** 587s *** Information on left sweep 0 of instruction 1: 587s *** Elapsed wall time = 3.351318 seconds 587s *** |--> S.join = 0.001977 seconds 587s *** |--> S.solve = 3.132886 seconds 587s *** |--> S.split = 0.011081 seconds 587s *** |--> Tensor update = 0.204955 seconds 587s *** |--> create = 0.031047 seconds 587s *** |--> destroy = 0.004973 seconds 587s *** |--> disk write = 0.021043 seconds 587s *** |--> disk read = 0.01255 seconds 587s *** |--> calc = 0.135318 seconds 587s *** Disk write bandwidth = 900.776866769086 MB/s 587s *** Disk read bandwidth = 1510.59944791148 MB/s 587s *** Minimum energy = -109.15104350802 587s *** Maximum discarded weight = 0 587s ****************************************************************** 587s Stats: nIt(DAVIDSON) = 1 587s Energy at sites (0, 1) is -109.15104350802 587s Stats: nIt(DAVIDSON) = 1 587s Energy at sites (1, 2) is -109.15104350802 587s Stats: nIt(DAVIDSON) = 1 587s Energy at sites (2, 3) is -109.15104350802 587s Stats: nIt(DAVIDSON) = 1 587s Energy at sites (3, 4) is -109.15104350802 587s Stats: nIt(DAVIDSON) = 1 587s Energy at sites (4, 5) is -109.15104350802 587s Stats: nIt(DAVIDSON) = 1 587s Energy at sites (5, 6) is -109.15104350802 588s Stats: nIt(DAVIDSON) = 1 588s Energy at sites (6, 7) is -109.15104350802 588s Stats: nIt(DAVIDSON) = 1 588s Energy at sites (7, 8) is -109.15104350802 588s Stats: nIt(DAVIDSON) = 1 588s Energy at sites (8, 9) is -109.15104350802 588s Stats: nIt(DAVIDSON) = 1 588s Energy at sites (9, 10) is -109.15104350802 588s ****************************************************************** 588s *** Information on right sweep 0 of instruction 1: 588s *** Elapsed wall time = 0.52134 seconds 588s *** |--> S.join = 0.003037 seconds 588s *** |--> S.solve = 0.287125 seconds 588s *** |--> S.split = 0.008585 seconds 588s *** |--> Tensor update = 0.221193 seconds 588s *** |--> create = 0.026678 seconds 588s *** |--> destroy = 0.005002 seconds 588s *** |--> disk write = 0.016902 seconds 588s *** |--> disk read = 0.009881 seconds 588s *** |--> calc = 0.162705 seconds 588s *** Disk write bandwidth = 1121.64377418584 MB/s 588s *** Disk read bandwidth = 1918.33292252018 MB/s 588s *** Minimum energy = -109.15104350802 588s *** Maximum discarded weight = 0 588s *** Energy difference with respect to previous leftright sweep = 1.39550593303284e-11 588s ****************************************************************** 588s *** Information on completed instruction 1: 588s *** The reduced virtual dimension DSU(2) = 1000 588s *** The total number of reduced MPS variables = 42088 588s *** Minimum energy encountered during all instructions = -109.15104350802 588s *** Minimum energy encountered during the last sweep = -109.15104350802 588s *** Maximum discarded weight during the last sweep = 0 588s ****************************************************************** 588s **************************************************** 588s *** 2-RDM, 3-RDM, and Correlations calculation *** 588s **************************************************** 588s N(N-1) = 90 588s Double trace of DMRG 2-RDM = 90.0000000000001 588s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 588s NOON of irrep Ag = [ 1.98871063372104 , 1.97536197527774 , 0.00984591697096476 , 0.00470461413439133 ]. 588s NOON of irrep B2g = [ 0.0697523322178003 ]. 588s NOON of irrep B3g = [ 0.069752332218051 ]. 588s NOON of irrep B1u = [ 1.97776169570315 , 0.0233211324910165 , 0.00720716802292621 , 0.00159956992352145 ]. 588s NOON of irrep B2u = [ 1.93599131465963 ]. 588s NOON of irrep B3u = [ 1.93599131465978 ]. 590s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463352489953 , 1.33874659821437 , 1.37978703823766 , 1.2042175141503 , 0.251356901226236 , 0.251356901226682 , 0.22583008399871 , 1.27404308852442 , 1.36623613778126 , 1.04222964154203 , 0.240067153812532 , 0.240067153812274 ]. 590s Idistance(0) = 8.93660094791225 590s Idistance(1) = 11.6776626913115 590s Idistance(2) = 19.6073908729938 590s N(N-1)(N-2) = 720 590s Triple trace of DMRG 3-RDM = 720.000000000001 590s *********************************************************** 590s *** Timing information 2-RDM, 3-RDM, and Correlations *** 590s *********************************************************** 590s *** Elapsed wall time = 1.945472 seconds 590s *** |--> MPS gauge change = 0.00502 seconds 590s *** |--> Diagram calc = 0.620868 seconds 590s *** |--> Tensor update = 1.308844 seconds 590s *** |--> create = 0.159323 seconds 590s *** |--> destroy = 0.0414650000000001 seconds 590s *** |--> disk write = 0.053054 seconds 590s *** |--> disk read = 0.040085 seconds 590s *** |--> calc = 1.0157 seconds 590s *** Disk write bandwidth = 715.063255218887 MB/s 590s *** Disk read bandwidth = 946.413020890179 MB/s 590s *********************************************************** 593s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 3.531061 seconds. 593s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 596s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 3.134501 seconds. 596s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 600s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 3.343247 seconds. 600s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 603s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 3.246277 seconds. 603s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 606s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 3.077869 seconds. 606s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 609s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 3.336264 seconds. 609s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 613s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 3.388632 seconds. 613s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 616s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 2.987696 seconds. 616s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 619s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 3.087683 seconds. 619s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 623s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 3.777069 seconds. 623s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 626s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 3.438614 seconds. 626s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 629s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 2.888561 seconds. 629s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 629s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 631s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 632s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 3.178849 seconds. 632s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 633s DMRG::solve_fock : Accuracy = 3.5527136788005e-15 634s DMRG::solve_fock : Accuracy = 3.88578058618805e-16 636s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 3.152534 seconds. 636s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 636s DMRG::solve_fock : Accuracy = 2.44249065417534e-15 637s DMRG::solve_fock : Accuracy = 5.55111512312578e-16 639s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 3.132975 seconds. 639s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 639s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 641s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 642s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 3.439317 seconds. 642s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 642s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 644s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 645s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 2.830753 seconds. 645s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 645s DMRG::solve_fock : Accuracy = 2.66453525910038e-15 646s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 648s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 2.607839 seconds. 648s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 648s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 649s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 651s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 2.951982 seconds. 651s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 651s DMRG::solve_fock : Accuracy = 1.66533453693773e-15 652s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 653s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 2.558238 seconds. 653s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 653s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 655s DMRG::solve_fock : Accuracy = 3.88578058618805e-16 656s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 2.901897 seconds. 656s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 656s DMRG::solve_fock : Accuracy = 3.5527136788005e-15 658s DMRG::solve_fock : Accuracy = 3.33066907387547e-15 659s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 3.22932 seconds. 659s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 659s DMRG::solve_fock : Accuracy = 4.44089209850063e-15 661s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 663s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 3.528179 seconds. 663s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 663s DMRG::solve_fock : Accuracy = 4.44089209850063e-15 665s DMRG::solve_fock : Accuracy = 1.99840144432528e-15 666s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 3.407641 seconds. 666s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 666s Info on DMRG::operators rm call to system: 0 666s CASPT2 : Deviation from pseudocanonical = 3.1138080510674 667s No file /tmp/CheMPS2_eri_temp.h5 found. 667s CASPT2 : Deviation from pseudocanonical = 5.2000700417072e-15 667s CASPT2 : Old size V_SD space = 7826 667s CASPT2 : Wall time tensors = 0.235019 seconds 670s CASPT2 : New size V_SD space = 7766 670s CASPT2 : Wall time diag(ovlp) = 3.496181 seconds 670s CASPT2 : Solution algorithm = Davidson 670s CASPT2 : Minimum(diagonal) = 1.24525740055854 670s CASPT2 : Number of iterations = 13 670s CASPT2 : Residual norm = 3.55077320546274e-11 670s CASPT2 : Reference weight = 0.971378386055868 670s CASPT2 : Wall time solution = 0.18323 seconds 670s CASPT2 : E2 [DIAGONAL] = -0.116186995161371 670s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484091594 670s CASPT2 : E2 [VARIATIONAL] = -0.116979484091603 670s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992112 670s Info on system( rm CheMPS2_DIIS.h5 ) = 0 670s 671s autopkgtest [02:55:02]: test bintest: -----------------------] 672s bintest PASS 672s autopkgtest [02:55:03]: test bintest: - - - - - - - - - - results - - - - - - - - - - 672s autopkgtest [02:55:03]: @@@@@@@@@@@@@@@@@@@@ summary 672s libtest PASS 672s pytest PASS 672s bintest PASS