StartDate: 2026-02-18 06:04:04+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 2064daf5fd3962f4cfa5dcce2bfa3d6108bed819 CommitTime: 2026-02-17 18:11:09 +0100 CommitAuthor: Mathieu Taillefumier CommitSubject: Add DBCSR cmake configuration check. Apply only to DBCSR > 2.9.1 #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Path: / Build-Args: GIT_COMMIT_SHA=2064daf5fd3962f4cfa5dcce2bfa3d6108bed819 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 409.6MB Step 1/41 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 01d7766a2e4a: Pulling fs layer 01d7766a2e4a: Verifying Checksum 01d7766a2e4a: Download complete 01d7766a2e4a: Pull complete Digest: sha256:d1e2e92c075e5ca139d51a140fff46f84315c0fdce203eab2807c7e495eff4f9 Status: Downloaded newer image for ubuntu:24.04 ---> bbdabce66f1b Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Running in 610d8a0c31cd ---> Removed intermediate container 610d8a0c31cd ---> 6f4909ccba7d Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> 843f7a1c7cf1 Step 4/41 : RUN ./install_requirements.sh ubuntu:24.04 ---> Running in d0fd8c9660ec Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.12-minimal:amd64. (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 ... 4381 files and directories currently installed.) Preparing to unpack .../libpython3.12-minimal_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking libpython3.12-minimal:amd64 (3.12.3-1ubuntu0.11) ... Selecting previously unselected package libexpat1:amd64. Preparing to unpack .../libexpat1_2.6.1-2ubuntu0.4_amd64.deb ... Unpacking libexpat1:amd64 (2.6.1-2ubuntu0.4) ... Selecting previously unselected package python3.12-minimal. Preparing to unpack .../python3.12-minimal_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking python3.12-minimal (3.12.3-1ubuntu0.11) ... Setting up libpython3.12-minimal:amd64 (3.12.3-1ubuntu0.11) ... Setting up libexpat1:amd64 (2.6.1-2ubuntu0.4) ... Setting up python3.12-minimal (3.12.3-1ubuntu0.11) ... Selecting previously unselected package python3-minimal. (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 ... 4700 files and directories currently installed.) Preparing to unpack .../0-python3-minimal_3.12.3-0ubuntu2.1_amd64.deb ... Unpacking python3-minimal (3.12.3-0ubuntu2.1) ... Selecting previously unselected package media-types. Preparing to unpack .../1-media-types_10.1.0_all.deb ... Unpacking media-types (10.1.0) ... Selecting previously unselected package netbase. Preparing to unpack .../2-netbase_6.4_all.deb ... Unpacking netbase (6.4) ... Selecting previously unselected package tzdata. Preparing to unpack .../3-tzdata_2025b-0ubuntu0.24.04.1_all.deb ... Unpacking tzdata (2025b-0ubuntu0.24.04.1) ... Selecting previously unselected package readline-common. Preparing to unpack .../4-readline-common_8.2-4build1_all.deb ... Unpacking readline-common (8.2-4build1) ... Selecting previously unselected package libreadline8t64:amd64. Preparing to unpack .../5-libreadline8t64_8.2-4build1_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.2-4build1) ... Selecting previously unselected package libsqlite3-0:amd64. Preparing to unpack .../6-libsqlite3-0_3.45.1-1ubuntu2.5_amd64.deb ... Unpacking libsqlite3-0:amd64 (3.45.1-1ubuntu2.5) ... Selecting previously unselected package libpython3.12-stdlib:amd64. Preparing to unpack .../7-libpython3.12-stdlib_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.11) ... Selecting previously unselected package python3.12. Preparing to unpack .../8-python3.12_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking python3.12 (3.12.3-1ubuntu0.11) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../9-libpython3-stdlib_3.12.3-0ubuntu2.1_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.12.3-0ubuntu2.1) ... Setting up python3-minimal (3.12.3-0ubuntu2.1) ... Selecting previously unselected package python3. (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 ... 5706 files and directories currently installed.) Preparing to unpack .../0-python3_3.12.3-0ubuntu2.1_amd64.deb ... Unpacking python3 (3.12.3-0ubuntu2.1) ... Selecting previously unselected package perl-modules-5.38. Preparing to unpack .../1-perl-modules-5.38_5.38.2-3.2ubuntu0.2_all.deb ... Unpacking perl-modules-5.38 (5.38.2-3.2ubuntu0.2) ... Selecting previously unselected package libgdbm6t64:amd64. Preparing to unpack .../2-libgdbm6t64_1.23-5.1build1_amd64.deb ... Unpacking libgdbm6t64:amd64 (1.23-5.1build1) ... Selecting previously unselected package libgdbm-compat4t64:amd64. Preparing to unpack .../3-libgdbm-compat4t64_1.23-5.1build1_amd64.deb ... Unpacking libgdbm-compat4t64:amd64 (1.23-5.1build1) ... Selecting previously unselected package libperl5.38t64:amd64. Preparing to unpack .../4-libperl5.38t64_5.38.2-3.2ubuntu0.2_amd64.deb ... Unpacking libperl5.38t64:amd64 (5.38.2-3.2ubuntu0.2) ... Selecting previously unselected package perl. Preparing to unpack .../5-perl_5.38.2-3.2ubuntu0.2_amd64.deb ... Unpacking perl (5.38.2-3.2ubuntu0.2) ... Preparing to unpack .../6-gcc-14-base_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking gcc-14-base:amd64 (14.2.0-4ubuntu2~24.04.1) over (14.2.0-4ubuntu2~24.04) ... Setting up gcc-14-base:amd64 (14.2.0-4ubuntu2~24.04.1) ... (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 ... 7739 files and directories currently installed.) Preparing to unpack .../libstdc++6_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libstdc++6:amd64 (14.2.0-4ubuntu2~24.04.1) over (14.2.0-4ubuntu2~24.04) ... Setting up libstdc++6:amd64 (14.2.0-4ubuntu2~24.04.1) ... (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 ... 7739 files and directories currently installed.) Preparing to unpack .../libgcc-s1_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libgcc-s1:amd64 (14.2.0-4ubuntu2~24.04.1) over (14.2.0-4ubuntu2~24.04) ... Setting up libgcc-s1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package openssl. (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 ... 7739 files and directories currently installed.) Preparing to unpack .../000-openssl_3.0.13-0ubuntu3.7_amd64.deb ... Unpacking openssl (3.0.13-0ubuntu3.7) ... Selecting previously unselected package ca-certificates. Preparing to unpack .../001-ca-certificates_20240203_all.deb ... Unpacking ca-certificates (20240203) ... Selecting previously unselected package less. Preparing to unpack .../002-less_590-2ubuntu2.1_amd64.deb ... Unpacking less (590-2ubuntu2.1) ... Selecting previously unselected package libkrb5support0:amd64. Preparing to unpack .../003-libkrb5support0_1.20.1-6ubuntu2.6_amd64.deb ... Unpacking libkrb5support0:amd64 (1.20.1-6ubuntu2.6) ... Selecting previously unselected package libk5crypto3:amd64. Preparing to unpack .../004-libk5crypto3_1.20.1-6ubuntu2.6_amd64.deb ... Unpacking libk5crypto3:amd64 (1.20.1-6ubuntu2.6) ... Selecting previously unselected package libkeyutils1:amd64. Preparing to unpack .../005-libkeyutils1_1.6.3-3build1_amd64.deb ... Unpacking libkeyutils1:amd64 (1.6.3-3build1) ... Selecting previously unselected package libkrb5-3:amd64. Preparing to unpack .../006-libkrb5-3_1.20.1-6ubuntu2.6_amd64.deb ... Unpacking libkrb5-3:amd64 (1.20.1-6ubuntu2.6) ... Selecting previously unselected package libgssapi-krb5-2:amd64. Preparing to unpack .../007-libgssapi-krb5-2_1.20.1-6ubuntu2.6_amd64.deb ... Unpacking libgssapi-krb5-2:amd64 (1.20.1-6ubuntu2.6) ... Selecting previously unselected package libicu74:amd64. Preparing to unpack .../008-libicu74_74.2-1ubuntu3.1_amd64.deb ... Unpacking libicu74:amd64 (74.2-1ubuntu3.1) ... Selecting previously unselected package libxml2:amd64. Preparing to unpack .../009-libxml2_2.9.14+dfsg-1.3ubuntu3.7_amd64.deb ... Unpacking libxml2:amd64 (2.9.14+dfsg-1.3ubuntu3.7) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../010-python3-pkg-resources_68.1.2-2ubuntu1.2_all.deb ... Unpacking python3-pkg-resources (68.1.2-2ubuntu1.2) ... Selecting previously unselected package xxd. Preparing to unpack .../011-xxd_2%3a9.1.0016-1ubuntu7.9_amd64.deb ... Unpacking xxd (2:9.1.0016-1ubuntu7.9) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../012-libmagic-mgc_1%3a5.45-3build1_amd64.deb ... Unpacking libmagic-mgc (1:5.45-3build1) ... Selecting previously unselected package libmagic1t64:amd64. Preparing to unpack .../013-libmagic1t64_1%3a5.45-3build1_amd64.deb ... Unpacking libmagic1t64:amd64 (1:5.45-3build1) ... Selecting previously unselected package file. Preparing to unpack .../014-file_1%3a5.45-3build1_amd64.deb ... Unpacking file (1:5.45-3build1) ... Selecting previously unselected package libjansson4:amd64. Preparing to unpack .../015-libjansson4_2.14-2build2_amd64.deb ... Unpacking libjansson4:amd64 (2.14-2build2) ... Selecting previously unselected package libnghttp2-14:amd64. Preparing to unpack .../016-libnghttp2-14_1.59.0-1ubuntu0.2_amd64.deb ... Unpacking libnghttp2-14:amd64 (1.59.0-1ubuntu0.2) ... Selecting previously unselected package libpsl5t64:amd64. Preparing to unpack .../017-libpsl5t64_0.21.2-1.1build1_amd64.deb ... Unpacking libpsl5t64:amd64 (0.21.2-1.1build1) ... Selecting previously unselected package nano. Preparing to unpack .../018-nano_7.2-2ubuntu0.1_amd64.deb ... Unpacking nano (7.2-2ubuntu0.1) ... Selecting previously unselected package wget. Preparing to unpack .../019-wget_1.21.4-1ubuntu4.1_amd64.deb ... Unpacking wget (1.21.4-1ubuntu4.1) ... Selecting previously unselected package xz-utils. Preparing to unpack .../020-xz-utils_5.6.1+really5.4.5-1ubuntu0.2_amd64.deb ... Unpacking xz-utils (5.6.1+really5.4.5-1ubuntu0.2) ... Selecting previously unselected package m4. Preparing to unpack .../021-m4_1.4.19-4build1_amd64.deb ... Unpacking m4 (1.4.19-4build1) ... Selecting previously unselected package autoconf. Preparing to unpack .../022-autoconf_2.71-3_all.deb ... Unpacking autoconf (2.71-3) ... Selecting previously unselected package libgc1:amd64. Preparing to unpack .../023-libgc1_1%3a8.2.6-1build1_amd64.deb ... Unpacking libgc1:amd64 (1:8.2.6-1build1) ... Selecting previously unselected package guile-3.0-libs:amd64. Preparing to unpack .../024-guile-3.0-libs_3.0.9-1build2_amd64.deb ... Unpacking guile-3.0-libs:amd64 (3.0.9-1build2) ... Selecting previously unselected package libopts25:amd64. Preparing to unpack .../025-libopts25_1%3a5.18.16-5build1_amd64.deb ... Unpacking libopts25:amd64 (1:5.18.16-5build1) ... Selecting previously unselected package libopts25-dev:amd64. Preparing to unpack .../026-libopts25-dev_1%3a5.18.16-5build1_amd64.deb ... Unpacking libopts25-dev:amd64 (1:5.18.16-5build1) ... Selecting previously unselected package autogen. Preparing to unpack .../027-autogen_1%3a5.18.16-5build1_amd64.deb ... Unpacking autogen (1:5.18.16-5build1) ... Replaced by files in installed package libopts25-dev:amd64 (1:5.18.16-5build1) ... Selecting previously unselected package autotools-dev. Preparing to unpack .../028-autotools-dev_20220109.1_all.deb ... Unpacking autotools-dev (20220109.1) ... Selecting previously unselected package automake. Preparing to unpack .../029-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... Unpacking automake (1:1.16.5-1.3ubuntu1) ... Selecting previously unselected package binutils-common:amd64. Preparing to unpack .../030-binutils-common_2.42-4ubuntu2.8_amd64.deb ... Unpacking binutils-common:amd64 (2.42-4ubuntu2.8) ... Selecting previously unselected package libsframe1:amd64. Preparing to unpack .../031-libsframe1_2.42-4ubuntu2.8_amd64.deb ... Unpacking libsframe1:amd64 (2.42-4ubuntu2.8) ... Selecting previously unselected package libbinutils:amd64. Preparing to unpack .../032-libbinutils_2.42-4ubuntu2.8_amd64.deb ... Unpacking libbinutils:amd64 (2.42-4ubuntu2.8) ... Selecting previously unselected package libctf-nobfd0:amd64. Preparing to unpack .../033-libctf-nobfd0_2.42-4ubuntu2.8_amd64.deb ... Unpacking libctf-nobfd0:amd64 (2.42-4ubuntu2.8) ... Selecting previously unselected package libctf0:amd64. Preparing to unpack .../034-libctf0_2.42-4ubuntu2.8_amd64.deb ... Unpacking libctf0:amd64 (2.42-4ubuntu2.8) ... Selecting previously unselected package libgprofng0:amd64. Preparing to unpack .../035-libgprofng0_2.42-4ubuntu2.8_amd64.deb ... Unpacking libgprofng0:amd64 (2.42-4ubuntu2.8) ... Selecting previously unselected package binutils-x86-64-linux-gnu. Preparing to unpack .../036-binutils-x86-64-linux-gnu_2.42-4ubuntu2.8_amd64.deb ... Unpacking binutils-x86-64-linux-gnu (2.42-4ubuntu2.8) ... Selecting previously unselected package binutils. Preparing to unpack .../037-binutils_2.42-4ubuntu2.8_amd64.deb ... Unpacking binutils (2.42-4ubuntu2.8) ... Selecting previously unselected package bzip2. Preparing to unpack .../038-bzip2_1.0.8-5.1build0.1_amd64.deb ... Unpacking bzip2 (1.0.8-5.1build0.1) ... Selecting previously unselected package gcc-13-base:amd64. Preparing to unpack .../039-gcc-13-base_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking gcc-13-base:amd64 (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package libisl23:amd64. Preparing to unpack .../040-libisl23_0.26-3build1.1_amd64.deb ... Unpacking libisl23:amd64 (0.26-3build1.1) ... Selecting previously unselected package libmpfr6:amd64. Preparing to unpack .../041-libmpfr6_4.2.1-1build1.1_amd64.deb ... Unpacking libmpfr6:amd64 (4.2.1-1build1.1) ... Selecting previously unselected package libmpc3:amd64. Preparing to unpack .../042-libmpc3_1.3.1-1build1.1_amd64.deb ... Unpacking libmpc3:amd64 (1.3.1-1build1.1) ... Selecting previously unselected package cpp-13-x86-64-linux-gnu. Preparing to unpack .../043-cpp-13-x86-64-linux-gnu_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking cpp-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package cpp-13. Preparing to unpack .../044-cpp-13_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking cpp-13 (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package cpp-x86-64-linux-gnu. Preparing to unpack .../045-cpp-x86-64-linux-gnu_4%3a13.2.0-7ubuntu1_amd64.deb ... Unpacking cpp-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Selecting previously unselected package cpp. Preparing to unpack .../046-cpp_4%3a13.2.0-7ubuntu1_amd64.deb ... Unpacking cpp (4:13.2.0-7ubuntu1) ... Selecting previously unselected package libcc1-0:amd64. Preparing to unpack .../047-libcc1-0_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libcc1-0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libgomp1:amd64. Preparing to unpack .../048-libgomp1_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libgomp1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libitm1:amd64. Preparing to unpack .../049-libitm1_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libitm1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libatomic1:amd64. Preparing to unpack .../050-libatomic1_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libatomic1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libasan8:amd64. Preparing to unpack .../051-libasan8_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libasan8:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package liblsan0:amd64. Preparing to unpack .../052-liblsan0_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking liblsan0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libtsan2:amd64. Preparing to unpack .../053-libtsan2_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libtsan2:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libubsan1:amd64. Preparing to unpack .../054-libubsan1_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libubsan1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libhwasan0:amd64. Preparing to unpack .../055-libhwasan0_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libhwasan0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libquadmath0:amd64. Preparing to unpack .../056-libquadmath0_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libquadmath0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libgcc-13-dev:amd64. Preparing to unpack .../057-libgcc-13-dev_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking libgcc-13-dev:amd64 (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package gcc-13-x86-64-linux-gnu. Preparing to unpack .../058-gcc-13-x86-64-linux-gnu_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking gcc-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package gcc-13. Preparing to unpack .../059-gcc-13_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking gcc-13 (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package gcc-x86-64-linux-gnu. Preparing to unpack .../060-gcc-x86-64-linux-gnu_4%3a13.2.0-7ubuntu1_amd64.deb ... Unpacking gcc-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Selecting previously unselected package gcc. Preparing to unpack .../061-gcc_4%3a13.2.0-7ubuntu1_amd64.deb ... Unpacking gcc (4:13.2.0-7ubuntu1) ... Selecting previously unselected package libc-dev-bin. Preparing to unpack .../062-libc-dev-bin_2.39-0ubuntu8.7_amd64.deb ... Unpacking libc-dev-bin (2.39-0ubuntu8.7) ... Selecting previously unselected package linux-libc-dev:amd64. Preparing to unpack .../063-linux-libc-dev_6.8.0-100.100_amd64.deb ... Unpacking linux-libc-dev:amd64 (6.8.0-100.100) ... Selecting previously unselected package libcrypt-dev:amd64. Preparing to unpack .../064-libcrypt-dev_1%3a4.4.36-4build1_amd64.deb ... Unpacking libcrypt-dev:amd64 (1:4.4.36-4build1) ... Selecting previously unselected package rpcsvc-proto. Preparing to unpack .../065-rpcsvc-proto_1.4.2-0ubuntu7_amd64.deb ... Unpacking rpcsvc-proto (1.4.2-0ubuntu7) ... Selecting previously unselected package libc6-dev:amd64. Preparing to unpack .../066-libc6-dev_2.39-0ubuntu8.7_amd64.deb ... Unpacking libc6-dev:amd64 (2.39-0ubuntu8.7) ... Selecting previously unselected package libstdc++-13-dev:amd64. Preparing to unpack .../067-libstdc++-13-dev_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking libstdc++-13-dev:amd64 (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package g++-13-x86-64-linux-gnu. Preparing to unpack .../068-g++-13-x86-64-linux-gnu_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking g++-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package g++-13. Preparing to unpack .../069-g++-13_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking g++-13 (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package g++-x86-64-linux-gnu. Preparing to unpack .../070-g++-x86-64-linux-gnu_4%3a13.2.0-7ubuntu1_amd64.deb ... Unpacking g++-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Selecting previously unselected package g++. Preparing to unpack .../071-g++_4%3a13.2.0-7ubuntu1_amd64.deb ... Unpacking g++ (4:13.2.0-7ubuntu1) ... Selecting previously unselected package libgfortran5:amd64. Preparing to unpack .../072-libgfortran5_14.2.0-4ubuntu2~24.04.1_amd64.deb ... Unpacking libgfortran5:amd64 (14.2.0-4ubuntu2~24.04.1) ... Selecting previously unselected package libgfortran-13-dev:amd64. Preparing to unpack .../073-libgfortran-13-dev_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking libgfortran-13-dev:amd64 (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package gfortran-13-x86-64-linux-gnu. Preparing to unpack .../074-gfortran-13-x86-64-linux-gnu_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking gfortran-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package gfortran-13. Preparing to unpack .../075-gfortran-13_13.3.0-6ubuntu2~24.04.1_amd64.deb ... Unpacking gfortran-13 (13.3.0-6ubuntu2~24.04.1) ... Selecting previously unselected package gfortran-x86-64-linux-gnu. Preparing to unpack .../076-gfortran-x86-64-linux-gnu_4%3a13.2.0-7ubuntu1_amd64.deb ... Unpacking gfortran-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Selecting previously unselected package gfortran. Preparing to unpack .../077-gfortran_4%3a13.2.0-7ubuntu1_amd64.deb ... Unpacking gfortran (4:13.2.0-7ubuntu1) ... Selecting previously unselected package libbrotli1:amd64. Preparing to unpack .../078-libbrotli1_1.1.0-2build2_amd64.deb ... Unpacking libbrotli1:amd64 (1.1.0-2build2) ... Selecting previously unselected package libsasl2-modules-db:amd64. Preparing to unpack .../079-libsasl2-modules-db_2.1.28+dfsg1-5ubuntu3.1_amd64.deb ... Unpacking libsasl2-modules-db:amd64 (2.1.28+dfsg1-5ubuntu3.1) ... Selecting previously unselected package libsasl2-2:amd64. Preparing to unpack .../080-libsasl2-2_2.1.28+dfsg1-5ubuntu3.1_amd64.deb ... Unpacking libsasl2-2:amd64 (2.1.28+dfsg1-5ubuntu3.1) ... Selecting previously unselected package libldap2:amd64. Preparing to unpack .../081-libldap2_2.6.10+dfsg-0ubuntu0.24.04.1_amd64.deb ... Unpacking libldap2:amd64 (2.6.10+dfsg-0ubuntu0.24.04.1) ... Selecting previously unselected package librtmp1:amd64. Preparing to unpack .../082-librtmp1_2.4+20151223.gitfa8646d.1-2build7_amd64.deb ... Unpacking librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build7) ... Selecting previously unselected package libssh-4:amd64. Preparing to unpack .../083-libssh-4_0.10.6-2ubuntu0.2_amd64.deb ... Unpacking libssh-4:amd64 (0.10.6-2ubuntu0.2) ... Selecting previously unselected package libcurl3t64-gnutls:amd64. Preparing to unpack .../084-libcurl3t64-gnutls_8.5.0-2ubuntu10.6_amd64.deb ... Unpacking libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.6) ... Selecting previously unselected package liberror-perl. Preparing to unpack .../085-liberror-perl_0.17029-2_all.deb ... Unpacking liberror-perl (0.17029-2) ... Selecting previously unselected package git-man. Preparing to unpack .../086-git-man_1%3a2.43.0-1ubuntu7.3_all.deb ... Unpacking git-man (1:2.43.0-1ubuntu7.3) ... Selecting previously unselected package git. Preparing to unpack .../087-git_1%3a2.43.0-1ubuntu7.3_amd64.deb ... Unpacking git (1:2.43.0-1ubuntu7.3) ... Selecting previously unselected package libexpat1-dev:amd64. Preparing to unpack .../088-libexpat1-dev_2.6.1-2ubuntu0.4_amd64.deb ... Unpacking libexpat1-dev:amd64 (2.6.1-2ubuntu0.4) ... Selecting previously unselected package libjs-jquery. Preparing to unpack .../089-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Selecting previously unselected package libjs-underscore. Preparing to unpack .../090-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Selecting previously unselected package libjs-sphinxdoc. Preparing to unpack .../091-libjs-sphinxdoc_7.2.6-6_all.deb ... Unpacking libjs-sphinxdoc (7.2.6-6) ... Selecting previously unselected package libpkgconf3:amd64. Preparing to unpack .../092-libpkgconf3_1.8.1-2build1_amd64.deb ... Unpacking libpkgconf3:amd64 (1.8.1-2build1) ... Selecting previously unselected package libpython3.12t64:amd64. Preparing to unpack .../093-libpython3.12t64_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking libpython3.12t64:amd64 (3.12.3-1ubuntu0.11) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../094-zlib1g-dev_1%3a1.3.dfsg-3.1ubuntu2.1_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2.1) ... Selecting previously unselected package libpython3.12-dev:amd64. Preparing to unpack .../095-libpython3.12-dev_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking libpython3.12-dev:amd64 (3.12.3-1ubuntu0.11) ... Selecting previously unselected package libpython3-dev:amd64. Preparing to unpack .../096-libpython3-dev_3.12.3-0ubuntu2.1_amd64.deb ... Unpacking libpython3-dev:amd64 (3.12.3-0ubuntu2.1) ... Selecting previously unselected package libtool. Preparing to unpack .../097-libtool_2.4.7-7build1_all.deb ... Unpacking libtool (2.4.7-7build1) ... Selecting previously unselected package libtool-bin. Preparing to unpack .../098-libtool-bin_2.4.7-7build1_amd64.deb ... Unpacking libtool-bin (2.4.7-7build1) ... Selecting previously unselected package make. Preparing to unpack .../099-make_4.3-4.1build2_amd64.deb ... Unpacking make (4.3-4.1build2) ... Selecting previously unselected package ninja-build. Preparing to unpack .../100-ninja-build_1.11.1-2_amd64.deb ... Unpacking ninja-build (1.11.1-2) ... Selecting previously unselected package patch. Preparing to unpack .../101-patch_2.7.6-7build3_amd64.deb ... Unpacking patch (2.7.6-7build3) ... Selecting previously unselected package pkgconf-bin. Preparing to unpack .../102-pkgconf-bin_1.8.1-2build1_amd64.deb ... Unpacking pkgconf-bin (1.8.1-2build1) ... Selecting previously unselected package pkgconf:amd64. Preparing to unpack .../103-pkgconf_1.8.1-2build1_amd64.deb ... Unpacking pkgconf:amd64 (1.8.1-2build1) ... Selecting previously unselected package pkg-config:amd64. Preparing to unpack .../104-pkg-config_1.8.1-2build1_amd64.deb ... Unpacking pkg-config:amd64 (1.8.1-2build1) ... Selecting previously unselected package python3.12-dev. Preparing to unpack .../105-python3.12-dev_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking python3.12-dev (3.12.3-1ubuntu0.11) ... Selecting previously unselected package python3-dev. Preparing to unpack .../106-python3-dev_3.12.3-0ubuntu2.1_amd64.deb ... Unpacking python3-dev (3.12.3-0ubuntu2.1) ... Selecting previously unselected package python3-setuptools. Preparing to unpack .../107-python3-setuptools_68.1.2-2ubuntu1.2_all.deb ... Unpacking python3-setuptools (68.1.2-2ubuntu1.2) ... Selecting previously unselected package python3-wheel. Preparing to unpack .../108-python3-wheel_0.42.0-2_all.deb ... Unpacking python3-wheel (0.42.0-2) ... Selecting previously unselected package python3-pip. Preparing to unpack .../109-python3-pip_24.0+dfsg-1ubuntu1.3_all.deb ... Unpacking python3-pip (24.0+dfsg-1ubuntu1.3) ... Selecting previously unselected package unzip. Preparing to unpack .../110-unzip_6.0-28ubuntu4.1_amd64.deb ... Unpacking unzip (6.0-28ubuntu4.1) ... Setting up media-types (10.1.0) ... Setting up libkeyutils1:amd64 (1.6.3-3build1) ... Setting up libgdbm6t64:amd64 (1.23-5.1build1) ... Setting up libgdbm-compat4t64:amd64 (1.23-5.1build1) ... Setting up libmagic-mgc (1:5.45-3build1) ... Setting up unzip (6.0-28ubuntu4.1) ... Setting up libbrotli1:amd64 (1.1.0-2build2) ... Setting up libsqlite3-0:amd64 (3.45.1-1ubuntu2.5) ... Setting up libmagic1t64:amd64 (1:5.45-3build1) ... Setting up binutils-common:amd64 (2.42-4ubuntu2.8) ... Setting up libpsl5t64:amd64 (0.21.2-1.1build1) ... Setting up libnghttp2-14:amd64 (1.59.0-1ubuntu0.2) ... Setting up less (590-2ubuntu2.1) ... Setting up linux-libc-dev:amd64 (6.8.0-100.100) ... Setting up libctf-nobfd0:amd64 (2.42-4ubuntu2.8) ... Setting up m4 (1.4.19-4build1) ... Setting up file (1:5.45-3build1) ... Setting up libgomp1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up bzip2 (1.0.8-5.1build0.1) ... Setting up libopts25:amd64 (1:5.18.16-5build1) ... Setting up xxd (2:9.1.0016-1ubuntu7.9) ... Setting up libsframe1:amd64 (2.42-4ubuntu2.8) ... Setting up ninja-build (1.11.1-2) ... Setting up libjansson4:amd64 (2.14-2build2) ... Setting up libkrb5support0:amd64 (1.20.1-6ubuntu2.6) ... Setting up libsasl2-modules-db:amd64 (2.1.28+dfsg1-5ubuntu3.1) ... Setting up tzdata (2025b-0ubuntu0.24.04.1) ... Current default time zone: 'Etc/UTC' Local time is now: Wed Feb 18 06:08:43 UTC 2026. Universal Time is now: Wed Feb 18 06:08:43 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... Setting up libpkgconf3:amd64 (1.8.1-2build1) ... Setting up rpcsvc-proto (1.4.2-0ubuntu7) ... Setting up gcc-13-base:amd64 (13.3.0-6ubuntu2~24.04.1) ... Setting up make (4.3-4.1build2) ... Setting up libmpfr6:amd64 (4.2.1-1build1.1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build7) ... Setting up xz-utils (5.6.1+really5.4.5-1ubuntu0.2) ... update-alternatives: using /usr/bin/xz to provide /usr/bin/lzma (lzma) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/lzma.1.gz because associated file /usr/share/man/man1/xz.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/unlzma.1.gz because associated file /usr/share/man/man1/unxz.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcat.1.gz because associated file /usr/share/man/man1/xzcat.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzmore.1.gz because associated file /usr/share/man/man1/xzmore.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzless.1.gz because associated file /usr/share/man/man1/xzless.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzdiff.1.gz because associated file /usr/share/man/man1/xzdiff.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcmp.1.gz because associated file /usr/share/man/man1/xzcmp.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzgrep.1.gz because associated file /usr/share/man/man1/xzgrep.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzegrep.1.gz because associated file /usr/share/man/man1/xzegrep.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzfgrep.1.gz because associated file /usr/share/man/man1/xzfgrep.1.gz (of link group lzma) doesn't exist Setting up perl-modules-5.38 (5.38.2-3.2ubuntu0.2) ... Setting up libquadmath0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libmpc3:amd64 (1.3.1-1build1.1) ... Setting up libatomic1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up patch (2.7.6-7build3) ... Setting up pkgconf-bin (1.8.1-2build1) ... Setting up libk5crypto3:amd64 (1.20.1-6ubuntu2.6) ... Setting up libgc1:amd64 (1:8.2.6-1build1) ... Setting up libsasl2-2:amd64 (2.1.28+dfsg1-5ubuntu3.1) ... Setting up libgfortran5:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libubsan1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libicu74:amd64 (74.2-1ubuntu3.1) ... Setting up nano (7.2-2ubuntu0.1) ... update-alternatives: using /bin/nano to provide /usr/bin/editor (editor) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/editor.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group editor) doesn't exist update-alternatives: using /bin/nano to provide /usr/bin/pico (pico) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/pico.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group pico) doesn't exist Setting up libhwasan0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libcrypt-dev:amd64 (1:4.4.36-4build1) ... Setting up libasan8:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up git-man (1:2.43.0-1ubuntu7.3) ... Setting up netbase (6.4) ... Setting up libkrb5-3:amd64 (1.20.1-6ubuntu2.6) ... Setting up libperl5.38t64:amd64 (5.38.2-3.2ubuntu0.2) ... Setting up libtsan2:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up libbinutils:amd64 (2.42-4ubuntu2.8) ... Setting up libisl23:amd64 (0.26-3build1.1) ... Setting up libc-dev-bin (2.39-0ubuntu8.7) ... Setting up openssl (3.0.13-0ubuntu3.7) ... Setting up readline-common (8.2-4build1) ... Setting up libxml2:amd64 (2.9.14+dfsg-1.3ubuntu3.7) ... Setting up libcc1-0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libldap2:amd64 (2.6.10+dfsg-0ubuntu0.24.04.1) ... Setting up liblsan0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libitm1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up libctf0:amd64 (2.42-4ubuntu2.8) ... Setting up wget (1.21.4-1ubuntu4.1) ... Setting up libopts25-dev:amd64 (1:5.18.16-5build1) ... Setting up cpp-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Setting up pkgconf:amd64 (1.8.1-2build1) ... Setting up ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 146 added, 0 removed; done. Setting up perl (5.38.2-3.2ubuntu0.2) ... Setting up libgprofng0:amd64 (2.42-4ubuntu2.8) ... Setting up libgssapi-krb5-2:amd64 (1.20.1-6ubuntu2.6) ... Setting up pkg-config:amd64 (1.8.1-2build1) ... Setting up libjs-sphinxdoc (7.2.6-6) ... Setting up libssh-4:amd64 (0.10.6-2ubuntu0.2) ... Setting up autoconf (2.71-3) ... Setting up libreadline8t64:amd64 (8.2-4build1) ... Setting up libgcc-13-dev:amd64 (13.3.0-6ubuntu2~24.04.1) ... Setting up libc6-dev:amd64 (2.39-0ubuntu8.7) ... Setting up libgfortran-13-dev:amd64 (13.3.0-6ubuntu2~24.04.1) ... Setting up libstdc++-13-dev:amd64 (13.3.0-6ubuntu2~24.04.1) ... Setting up binutils-x86-64-linux-gnu (2.42-4ubuntu2.8) ... Setting up cpp-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Setting up automake (1:1.16.5-1.3ubuntu1) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.16.1.gz (of link group automake) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.16.1.gz (of link group automake) doesn't exist Setting up libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.11) ... Setting up cpp-13 (13.3.0-6ubuntu2~24.04.1) ... Setting up guile-3.0-libs:amd64 (3.0.9-1build2) ... Setting up gcc-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Setting up python3.12 (3.12.3-1ubuntu0.11) ... Setting up libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.6) ... Setting up binutils (2.42-4ubuntu2.8) ... Setting up gfortran-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Setting up autogen (1:5.18.16-5build1) ... Setting up liberror-perl (0.17029-2) ... Setting up libpython3.12t64:amd64 (3.12.3-1ubuntu0.11) ... Setting up libexpat1-dev:amd64 (2.6.1-2ubuntu0.4) ... Setting up gcc-13 (13.3.0-6ubuntu2~24.04.1) ... Setting up git (1:2.43.0-1ubuntu7.3) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2.1) ... Setting up cpp (4:13.2.0-7ubuntu1) ... Setting up libpython3-stdlib:amd64 (3.12.3-0ubuntu2.1) ... Setting up g++-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Setting up gcc-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Setting up libtool (2.4.7-7build1) ... Setting up python3 (3.12.3-0ubuntu2.1) ... Setting up libpython3.12-dev:amd64 (3.12.3-1ubuntu0.11) ... Setting up gfortran-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Setting up python3-wheel (0.42.0-2) ... Setting up gcc (4:13.2.0-7ubuntu1) ... Setting up gfortran-13 (13.3.0-6ubuntu2~24.04.1) ... Setting up python3.12-dev (3.12.3-1ubuntu0.11) ... Setting up g++-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Setting up python3-pkg-resources (68.1.2-2ubuntu1.2) ... Setting up g++-13 (13.3.0-6ubuntu2~24.04.1) ... Setting up libtool-bin (2.4.7-7build1) ... Setting up libpython3-dev:amd64 (3.12.3-0ubuntu2.1) ... Setting up python3-setuptools (68.1.2-2ubuntu1.2) ... Setting up gfortran (4:13.2.0-7ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) doesn't exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) doesn't exist Setting up python3-dev (3.12.3-0ubuntu2.1) ... Setting up python3-pip (24.0+dfsg-1ubuntu1.3) ... Setting up g++ (4:13.2.0-7ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) doesn't exist Processing triggers for libc-bin (2.39-0ubuntu8.7) ... Processing triggers for ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. ---> Removed intermediate container d0fd8c9660ec ---> 49b393246fc8 Step 5/41 : RUN mkdir scripts ---> Running in b2243526c3eb ---> Removed intermediate container b2243526c3eb ---> ed9b038e097e Step 6/41 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./tools/toolchain/scripts/generate_cmake_options.sh ./scripts/ ---> 24b81fc7cf0f Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 46431a3f7fe3 Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=no --with-dbcsr --with-gcc=system --dry-run ---> Running in ad9dd3501dab No MPI installation detected. (Ignore this message if a fresh MPI installation is requested.) Toolchain script received the following options: --install-all --mpi-mode=no --with-dbcsr --with-gcc=system --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 892) Not using MPI, so ScaLAPACK is disabled. WARNING: (./install_cp2k_toolchain.sh, line 896) Not using MPI, so ELPA is disabled. WARNING: (./install_cp2k_toolchain.sh, line 900) Not using MPI, so PLUMED is disabled. WARNING: (./install_cp2k_toolchain.sh, line 904) Not using MPI, so libsmeagol is disabled. WARNING: (./install_cp2k_toolchain.sh, line 908) Not using MPI, so SIRIUS is disabled. WARNING: (./install_cp2k_toolchain.sh, line 912) Not using MPI, so SpFFT is disabled. WARNING: (./install_cp2k_toolchain.sh, line 916) Not using MPI, so SpLA is disabled. WARNING: (./install_cp2k_toolchain.sh, line 920) Not using MPI, so COSMA is disabled. WARNING: (./install_cp2k_toolchain.sh, line 924) Not using MPI, so MCL is disabled. WARNING: (./install_cp2k_toolchain.sh, line 998) When using tblite, do not use standalone dft-d4. With --dry-run option, this script concludes with a report. The setup, toolchain env and conf files are written to ./install. System specifications: -j = 32 --target-cpu = native --gpu-ver = no --mpi-mode = no --math-mode = openblas --enable-tsan = __FALSE__ --enable-cuda = __FALSE__ --enable-hip = __FALSE__ --enable-opencl = __FALSE__ --enable-cray = __FALSE__ List of effective settings after resolving package conflicts: --with-gcc = __SYSTEM__ --with-intel = __DONTUSE__ --with-amd = __DONTUSE__ --with-cmake = __INSTALL__ --with-ninja = __INSTALL__ --with-mpich = __INSTALL__ --with-openmpi = __INSTALL__ --with-intelmpi = __DONTUSE__ --with-mkl = __INSTALL__ --with-acml = __INSTALL__ --with-openblas = __INSTALL__ --with-fftw = __INSTALL__ --with-libint = __INSTALL__ --with-libxc = __INSTALL__ --with-libxsmm = __INSTALL__ --with-cosma = __DONTUSE__ --with-scalapack = __DONTUSE__ --with-elpa = __DONTUSE__ --with-dbcsr = __INSTALL__ --with-cusolvermp = __INSTALL__ --with-plumed = __DONTUSE__ --with-spfft = __DONTUSE__ --with-spla = __DONTUSE__ --with-gsl = __INSTALL__ --with-spglib = __INSTALL__ --with-hdf5 = __INSTALL__ --with-libvdwxc = __DONTUSE__ --with-sirius = __DONTUSE__ --with-libvori = __INSTALL__ --with-libtorch = __INSTALL__ --with-deepmd = __INSTALL__ --with-ace = __INSTALL__ --with-dftd4 = __DONTUSE__ --with-tblite = __INSTALL__ --with-pugixml = __DONTUSE__ --with-libsmeagol = __DONTUSE__ --with-trexio = __INSTALL__ --with-greenx = __INSTALL__ --with-gmp = __INSTALL__ --with-mcl = __DONTUSE__ sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory Suggested cmake command if toolchain is built with your options: cmake .. -DCMAKE_INSTALL_PREFIX=../install -DCP2K_DATA_DIR=//data -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF ---> Removed intermediate container ad9dd3501dab ---> aedba6ff53ec Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> e944d20bf12f Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 0a7fc261b04e ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Found include directory /usr/include Found lib directory /usr/lib/x86_64-linux-gnu Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.31.tar.gz -O OpenBLAS-0.3.31.tar.gz OpenBLAS-0.3.31.tar.gz: OK Checksum of OpenBLAS-0.3.31.tar.gz Ok OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.31.7-linux-x86_64.sh -O cmake-3.31.7-linux-x86_64.sh cmake-3.31.7-linux-x86_64.sh: OK Checksum of cmake-3.31.7-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.31.7 Step cmake took 5.00 seconds. ==================== Installing Ninja ==================== wget --quiet https://www.cp2k.org/static/downloads/ninja-v1.13.1.tar.gz -O ninja-v1.13.1.tar.gz ninja-v1.13.1.tar.gz: OK Checksum of ninja-v1.13.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.13.1 Step ninja took 10.00 seconds. ---> Removed intermediate container 0a7fc261b04e ---> 2cc4ce67bee4 Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 7629de8707fa Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in f8dc5c290dab ---> Removed intermediate container f8dc5c290dab ---> 0f22577b659f Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 82f1c1d2f9a0 Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in ebc339700557 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.31.tar.gz -O OpenBLAS-0.3.31.tar.gz OpenBLAS-0.3.31.tar.gz: OK Checksum of OpenBLAS-0.3.31.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.31 Installing OpenBLAS library for target ZEN Step openblas took 189.00 seconds. ==================== Installing GMP ==================== wget --quiet https://www.cp2k.org/static/downloads/gmp-6.3.0.tar.gz -O gmp-6.3.0.tar.gz gmp-6.3.0.tar.gz: OK Checksum of gmp-6.3.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gmp-6.3.0 Step gmp took 30.00 seconds. ---> Removed intermediate container ebc339700557 ---> a885ae52b22f Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 675a224d3fae Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in bb1e31c47620 ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz -O fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 87.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 1063.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 606.00 seconds. ==================== Installing GreenX ==================== wget --quiet https://www.cp2k.org/static/downloads/greenX-2.2.tar.gz -O greenX-2.2.tar.gz greenX-2.2.tar.gz: OK Checksum of greenX-2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/greenX-2.2 Step greenx took 5.00 seconds. ---> Removed intermediate container bb1e31c47620 ---> 0d63aba2c9ca Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> d988e708317d Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 5b7dc5ddfa53 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 16.00 seconds. Step scalapack took 0.00 seconds. Step cosma took 0.00 seconds. ---> Removed intermediate container 5b7dc5ddfa53 ---> 584b75b8fd2c Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> b1e793255af8 Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in bcac4c88a12f WARNING: (./scripts/stage5/install_elpa.sh, line 28) MPI is disabled, skipping ELPA installation  ---> Removed intermediate container bcac4c88a12f ---> 867047aff95b Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> c89eee14bcd7 Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 9f0a1d7feb99 ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 50.00 seconds. WARNING: (./scripts/stage6/install_plumed.sh, line 29) MPI is disabled, skipping PLUMED installation ==================== Installing libtorch ==================== wget --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip -O libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-2.7.1 Step libtorch took 12.00 seconds. ==================== Installing DeePMD ==================== wget --quiet https://www.cp2k.org/static/downloads/deepmd-kit-3.1.0.tar.gz -O deepmd-kit-3.1.0.tar.gz deepmd-kit-3.1.0.tar.gz: OK Checksum of deepmd-kit-3.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/deepmd-kit-3.1.0 Step deepmd took 128.00 seconds. ==================== Installing Ace ======================= wget --quiet https://www.cp2k.org/static/downloads/ace-2023.11.25.fix2.tar.gz -O ace-2023.11.25.fix2.tar.gz ace-2023.11.25.fix2.tar.gz: OK Checksum of ace-2023.11.25.fix2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2 Step ace took 20.00 seconds. ---> Removed intermediate container 9f0a1d7feb99 ---> 8e1fc609abda Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 6fcdd4c6af08 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in dd42a2c93c84 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.6.tar.gz -O hdf5-1.14.6.tar.gz hdf5-1.14.6.tar.gz: OK Checksum of hdf5-1.14.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.6 Step hdf5 took 102.00 seconds. Step libvdwxc took 0.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 18.00 seconds. WARNING: (./scripts/stage7/install_libsmeagol.sh, line 23) MPI is disabled, skipping libsmeagol installation  ---> Removed intermediate container dd42a2c93c84 ---> f041e95cdbeb Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> c46b01337a68 Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 4b9692ac1ed1 Step pugixml took 0.00 seconds. Step spfft took 0.00 seconds. Step spla took 0.00 seconds. WARNING: (./scripts/stage8/install_sirius.sh, line 19) MPI is disabled, skipping sirius installation Step dftd4 took 0.00 seconds. ==================== Installing TREXIO ==================== Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.6.0 wget --quiet https://www.cp2k.org/static/downloads/trexio-2.6.0.tar.gz -O trexio-2.6.0.tar.gz trexio-2.6.0.tar.gz: OK Checksum of trexio-2.6.0.tar.gz Ok Step trexio took 26.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.5.0.tar.xz -O tblite-0.5.0.tar.xz tblite-0.5.0.tar.xz: OK Checksum of tblite-0.5.0.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/tblite-0.5.0 Step tblite took 28.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 4b9692ac1ed1 ---> 5f4899944693 Step 27/41 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> b9be89185278 Step 28/41 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 66a22b181e5a ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.9.0.tar.gz -O dbcsr-2.9.0.tar.gz dbcsr-2.9.0.tar.gz: OK Checksum of dbcsr-2.9.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.9.0 Step DBCSR took 36.00 seconds. ---> Removed intermediate container 66a22b181e5a ---> 027a7cd34ce7 Step 29/41 : WORKDIR /opt/cp2k ---> Running in 70b7adb68078 ---> Removed intermediate container 70b7adb68078 ---> 1a8645a65562 Step 30/41 : COPY ./src ./src ---> 45cb855d4c00 Step 31/41 : COPY ./data ./data ---> bcd66c7796d3 Step 32/41 : COPY ./tools/build_utils ./tools/build_utils ---> 833613b65abc Step 33/41 : COPY ./cmake ./cmake ---> ebeea523a01f Step 34/41 : COPY ./CMakeLists.txt . ---> bb73440eda80 Step 35/41 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> 5bfafed5d87d Step 36/41 : RUN ./build_cp2k.sh toolchain ssmp ---> Running in 9fdf2110ef70 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.31 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.31/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Checking for module 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.6") found components: C Fortran -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- mctc-lib: Find installed package -- multicharge: Find installed package -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Found Torch: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so -- Checking for module 'trexio' -- Found trexio, version 2.6.0 -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.6.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.6/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so;-lm;-ldl -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.31/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.31/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - Spglib - include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - LibTorch - extra CXX flags: -D_GLIBCXX_USE_CXX11_ABI=1 - include directories: /opt/cp2k-toolchain/install/libtorch-2.7.1/include;/opt/cp2k-toolchain/install/libtorch-2.7.1/include/torch/csrc/api/include - libraries: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so - HDF5 - version: 1.14.6 - include directories: /opt/cp2k-toolchain/install/hdf5-1.14.6/include - libraries: hdf5-shared;hdf5_fortran-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - DFTD4 - include directories : /opt/cp2k-toolchain/install/tblite-0.5.0/include;/opt/cp2k-toolchain/install/tblite-0.5.0/include/dftd4/GNU-13.3.0 - libraries : - DeePMD - ACE - include directories: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include - libraries: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a - TBLITE : - include directories : /opt/cp2k-toolchain/install/tblite-0.5.0/include;/opt/cp2k-toolchain/install/tblite-0.5.0/include/tblite/GNU-13.3.0 - tblite libraries : - Libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 - libraries: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a - Libvori - libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - TREXIO - include directories: /opt/cp2k-toolchain/install/trexio-2.6.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.6/include - libraries: /opt/cp2k-toolchain/install/trexio-2.6.0/lib/libtrexio.so;/opt/cp2k-toolchain/install/hdf5-1.14.6/lib/libhdf5.so - GreenX - include directories: /opt/cp2k-toolchain/install/greenX-2.2/include/modules - libraries: /opt/cp2k-toolchain/install/greenX-2.2/lib/libGXCommon.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_minimax.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - PEXSI - SIRIUS - LibSMEAGOL - COSMA - SpLA - MiMiC - openPMD - GPU acceleration is disabled - ELPA - DLA-Future - PLUMED After building CP2K the regtests can be run with the following command: ./tests/do_regtest.py /opt/cp2k/build/bin ssmp -- Configuring done (5.2s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 9fdf2110ef70 ---> 2fcd8540e349 Step 37/41 : COPY ./tests ./tests ---> 51cc4e0b8161 Step 38/41 : COPY ./tools/docker/scripts/test_i-pi.sh ./ ---> 29a9c2f510dc Step 39/41 : RUN ./test_i-pi.sh 2>&1 | tee report.log ---> Running in a8661c7420e6 ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package python3-pip-whl. (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 ... 15601 files and directories currently installed.) Preparing to unpack .../python3-pip-whl_24.0+dfsg-1ubuntu1.3_all.deb ... Unpacking python3-pip-whl (24.0+dfsg-1ubuntu1.3) ... Selecting previously unselected package python3-setuptools-whl. Preparing to unpack .../python3-setuptools-whl_68.1.2-2ubuntu1.2_all.deb ... Unpacking python3-setuptools-whl (68.1.2-2ubuntu1.2) ... Selecting previously unselected package python3.12-venv. Preparing to unpack .../python3.12-venv_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking python3.12-venv (3.12.3-1ubuntu0.11) ... Selecting previously unselected package python3-venv. Preparing to unpack .../python3-venv_3.12.3-0ubuntu2.1_amd64.deb ... Unpacking python3-venv (3.12.3-0ubuntu2.1) ... Setting up python3-setuptools-whl (68.1.2-2ubuntu1.2) ... Setting up python3-pip-whl (24.0+dfsg-1ubuntu1.3) ... Setting up python3.12-venv (3.12.3-1ubuntu0.11) ... Setting up python3-venv (3.12.3-0ubuntu2.1) ... ========== Installing i-Pi ========== ========== Running i-Pi Tests ========== DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-02-18 06:58:38.375 ***** ** *** *** ** PROGRAM STARTED ON a8661c7420e6 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 660 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 CP2K| version string: CP2K version 2026.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc ace deepmd xsmm spglib libdftd4 mctc-li CP2K| b tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-02-18 06:50:47 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/share/cp2k/data CP2K| Input file name ../in.cp2k GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../../basis/GTH_BASIS_SETS GLOBAL| Potential file name ../../basis/GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O GLOBAL| Run type DRIVER GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907776 131907776 131907776 131907776 MEMORY| MemFree 72447812 72447812 72447812 72447812 MEMORY| Buffers 644764 644764 644764 644764 MEMORY| Cached 53455928 53455928 53455928 53455928 MEMORY| Slab 3244372 3244372 3244372 3244372 MEMORY| SReclaimable 2822456 2822456 2822456 2822456 MEMORY| MemLikelyFree 129370960 129370960 129370960 129370960 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: localhost 21340 F @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: initial_guess Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.32892337 -15.4822254377 -1.55E+01 2 OT DIIS 0.15E+00 0.0 0.39486127 -16.1247656715 -6.43E-01 3 OT DIIS 0.15E+00 0.0 0.24244684 -16.8124428592 -6.88E-01 4 OT DIIS 0.15E+00 0.0 0.16957469 -16.9303009851 -1.18E-01 5 OT DIIS 0.15E+00 0.0 0.29475415 -16.9473363785 -1.70E-02 6 OT DIIS 0.15E+00 0.0 0.14087870 -17.0945521394 -1.47E-01 7 OT DIIS 0.15E+00 0.0 0.07722276 -17.1214695120 -2.69E-02 8 OT DIIS 0.15E+00 0.0 0.07715980 -17.1237733474 -2.30E-03 9 OT DIIS 0.15E+00 0.0 0.03703268 -17.1356684897 -1.19E-02 10 OT DIIS 0.15E+00 0.0 0.01161628 -17.1383070740 -2.64E-03 11 OT DIIS 0.15E+00 0.0 0.00513907 -17.1386959255 -3.89E-04 12 OT DIIS 0.15E+00 0.0 0.00082925 -17.1387469207 -5.10E-05 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9999991042 0.0000008958 Core density on regular grids: 8.0000000752 0.0000000752 Total charge density on r-space grids: 0.0000009710 Total charge density g-space grids: 0.0000009710 Overlap energy of the core charge distribution: 0.00000008696889 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00586552084396 Hartree energy: 17.86025730667649 Exchange-correlation energy: -4.17197928931149 Total energy: -17.13874692073699 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.138750708360824 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00396012 -17.1377616213 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00150340 -17.1379085161 -1.47E-04 3 OT DIIS 0.15E+00 0.0 0.00038613 -17.1379329032 -2.44E-05 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999991639 0.0000008361 Core density on regular grids: 8.0000000381 0.0000000381 Total charge density on r-space grids: 0.0000008742 Total charge density g-space grids: 0.0000008742 Overlap energy of the core charge distribution: 0.00000010101120 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00919301162573 Hartree energy: 17.85834051072410 Exchange-correlation energy: -4.17257598066299 Total energy: -17.13793290321680 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.137933646773767 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00126969 -17.1363349853 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00061004 -17.1363465162 -1.15E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992087 0.0000007913 Core density on regular grids: 8.0000000017 0.0000000017 Total charge density on r-space grids: 0.0000007930 Total charge density g-space grids: 0.0000007930 Overlap energy of the core charge distribution: 0.00000012254491 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00549662107137 Hartree energy: 17.86204484265410 Exchange-correlation energy: -4.17099755651432 Total energy: -17.13634651615878 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.136348634386948 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00264323 -17.1348051113 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00120043 -17.1348580616 -5.30E-05 3 OT DIIS 0.15E+00 0.0 0.00055517 -17.1348666610 -8.60E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992422 0.0000007578 Core density on regular grids: 7.9999999987 -0.0000000013 Total charge density on r-space grids: 0.0000007565 Total charge density g-space grids: 0.0000007565 Overlap energy of the core charge distribution: 0.00000010950432 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.99330584475685 Hartree energy: 17.87073323479613 Exchange-correlation energy: -4.16601530415410 Total energy: -17.13486666101164 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.134868928847240 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00133441 -17.1333606868 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00050813 -17.1333775033 -1.68E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992630 0.0000007370 Core density on regular grids: 8.0000000108 0.0000000108 Total charge density on r-space grids: 0.0000007478 Total charge density g-space grids: 0.0000007478 Overlap energy of the core charge distribution: 0.00000008939780 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.96581237786339 Hartree energy: 17.89185897138742 Exchange-correlation energy: -4.15815839601993 Total energy: -17.13337750328615 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133380399481211 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00089478 -17.1316315674 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992793 0.0000007207 Core density on regular grids: 8.0000000048 0.0000000048 Total charge density on r-space grids: 0.0000007254 Total charge density g-space grids: 0.0000007254 Overlap energy of the core charge distribution: 0.00000006471645 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.93950478167720 Hartree energy: 17.91170154127656 Exchange-correlation energy: -4.14994740913091 Total energy: -17.13163156737554 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.131638865310133 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00205316 -17.1303504756 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00106585 -17.1303779972 -2.75E-05 3 OT DIIS 0.15E+00 0.0 0.00040818 -17.1303837513 -5.75E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992972 0.0000007028 Core density on regular grids: 8.0000000134 0.0000000134 Total charge density on r-space grids: 0.0000007162 Total charge density g-space grids: 0.0000007162 Overlap energy of the core charge distribution: 0.00000005821794 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.92232409924620 Hartree energy: 17.92537274083163 Exchange-correlation energy: -4.14519010369515 Total energy: -17.13038375131422 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130385143539343 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00107189 -17.1297592843 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00042819 -17.1297698981 -1.06E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999993085 0.0000006915 Core density on regular grids: 8.0000000241 0.0000000241 Total charge density on r-space grids: 0.0000007155 Total charge density g-space grids: 0.0000007155 Overlap energy of the core charge distribution: 0.00000005322772 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91775469301730 Hartree energy: 17.92864375805672 Exchange-correlation energy: -4.14327785649718 Total energy: -17.12976989811028 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.129771632381104 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00245394 -17.1307830896 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00107332 -17.1308322894 -4.92E-05 3 OT DIIS 0.15E+00 0.0 0.00056931 -17.1308398634 -7.57E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999993157 0.0000006843 Core density on regular grids: 8.0000000387 0.0000000387 Total charge density on r-space grids: 0.0000007230 Total charge density g-space grids: 0.0000007230 Overlap energy of the core charge distribution: 0.00000004357142 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91038953436417 Hartree energy: 17.93376364674501 Exchange-correlation energy: -4.14210254211804 Total energy: -17.13083986335227 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130841965814369 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00090080 -17.1322332995 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999993296 0.0000006704 Core density on regular grids: 8.0000000382 0.0000000382 Total charge density on r-space grids: 0.0000007086 Total charge density g-space grids: 0.0000007086 Overlap energy of the core charge distribution: 0.00000003392715 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91487485241302 Hartree energy: 17.92901877654940 Exchange-correlation energy: -4.14323641647764 Total energy: -17.13223329950290 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.132240779438074 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00210297 -17.1339255210 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00106186 -17.1339553195 -2.98E-05 3 OT DIIS 0.15E+00 0.0 0.00042122 -17.1339611938 -5.87E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999993480 0.0000006520 Core density on regular grids: 8.0000000119 0.0000000119 Total charge density on r-space grids: 0.0000006639 Total charge density g-space grids: 0.0000006639 Overlap energy of the core charge distribution: 0.00000003556321 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.93029878219796 Hartree energy: 17.91701561716690 Exchange-correlation energy: -4.14838508280951 Total energy: -17.13396119379628 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133962641761958 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 3.1.8 -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ # Unable to retrieve Git information. # # Simulation information: # Machine Name: a8661c7420e6 # Working Directory: /opt/i-pi/examples/clients/cp2k/nvt_cl # Date and Time: 2026-02-18 06:58:28 @system: Initializing system object @simulation: Initializing simulation object @ RANDOM SEED: The seed used in this calculation was 20222 @initializer: Initializer (stage 1) parsing positions object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing masses object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing labels object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing cell object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing momenta object. @initializer: Resampling velocities at temperature 750.0 kelvin --- begin input file content --- [step, time{femtosecond}, conserved, potential, kinetic_cv, pressure_cv, volume, temperature{kelvin}, kinetic_md, pressure_md ] x_centroid{atomic_unit} positions velocities forces 10 20222
localhost
21340 0.01 5000 init.xyz 750 750 5 50 100 0.5 True --- end input file content --- @system.bind: Binding the forces @initializer: Initializer (stage 2) parsing positions object. @initializer: Initializer (stage 2) parsing masses object. @initializer: Initializer (stage 2) parsing labels object. @initializer: Initializer (stage 2) parsing cell object. @initializer: Initializer (stage 2) parsing momenta object. @interfacesocket.open: Created inet socket with address localhost and port number 21340 @ForceField (driver): Starting the polling thread main loop. @interfacesocket.pool_update: Client asked for connection from ('127.0.0.1', 49370). Now hand-shaking. @interfacesocket.pool_update: Handshaking was successful. Added to the client list. @interfacesocket.dispatch_free_client: 26/02/18-06:58:39 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 49370)) @interfacesocket.dispatch_free_client: 26/02/18-06:58:39 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2068.786222994188 @simulation.run: Average timings at MD step 0. t/step: 1.57639e-01 @interfacesocket.dispatch_free_client: 26/02/18-06:58:39 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2069.2926796832476 @simulation.run: Average timings at MD step 1. t/step: 1.36160e-01 @interfacesocket.dispatch_free_client: 26/02/18-06:58:39 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2068.850625295787 @simulation.run: Average timings at MD step 2. t/step: 1.38130e-01 @interfacesocket.dispatch_free_client: 26/02/18-06:58:39 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2067.450226558274 @simulation.run: Average timings at MD step 3. t/step: 1.26634e-01 @interfacesocket.dispatch_free_client: 26/02/18-06:58:40 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2065.1170096593883 @simulation.run: Average timings at MD step 4. t/step: 1.06496e-01 @interfacesocket.dispatch_free_client: 26/02/18-06:58:40 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2059.645869241274 @simulation.run: Average timings at MD step 5. t/step: 1.58683e-01 @interfacesocket.dispatch_free_client: 26/02/18-06:58:40 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2052.9473842629377 @simulation.run: Average timings at MD step 6. t/step: 1.28988e-01 @interfacesocket.dispatch_free_client: 26/02/18-06:58:40 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2050.733957020511 @simulation.run: Average timings at MD step 7. t/step: 1.46647e-01 @interfacesocket.dispatch_free_client: 26/02/18-06:58:40 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2050.64861207538 @simulation.run: Average timings at MD step 8. t/step: 1.16386e-01 @interfacesocket.dispatch_free_client: 26/02/18-06:58:40 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49370)) ThermoCL inherent dissipation time scale: 2049.5569903494393 @simulation.run: Average timings at MD step 9. t/step: 1.36766e-01 @softexit.trigger: SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 137075376801600)> @ SIMULATION: Exiting cleanly. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 4 x 4 25600 0.0% 100.0% 0.0% flops 13 x 5 x 4 29640 0.0% 100.0% 0.0% flops 5 x 13 x 4 29640 0.0% 100.0% 0.0% flops 5 x 5 x 4 34200 0.0% 100.0% 0.0% flops 13 x 13 x 4 77064 0.0% 100.0% 0.0% flops 4 x 4 x 23 111136 0.0% 100.0% 0.0% flops 5 x 4 x 5 135200 0.0% 100.0% 0.0% flops 23 x 4 x 4 136896 0.0% 100.0% 0.0% flops 13 x 4 x 5 175760 0.0% 100.0% 0.0% flops 5 x 4 x 13 175760 0.0% 100.0% 0.0% flops 13 x 4 x 13 228488 0.0% 100.0% 0.0% flops 23 x 4 x 23 389344 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.548728E+06 0.0% 100.0% 0.0% flops max/rank 1.548728E+06 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2492 0.0% 100.0% 0.0% number of processed stacks 1533 0.0% 100.0% 0.0% average stack size 0.0 1.6 0.0 marketing flops 1.627504E+06 ------------------------------------------------------------------------------- # multiplications 866 max memory usage/rank 1.376408E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 18835 18.91% 0 collocate ortho CPU 16446 16.51% 1 integrate ortho CPU 14338 14.40% 0 integrate ortho CPU 12492 12.54% 2 collocate ortho CPU 11122 11.17% 2 integrate ortho CPU 8470 8.51% 3 integrate ortho CPU 6264 6.29% 4 integrate ortho CPU 4742 4.76% 3 collocate ortho CPU 3036 3.05% 5 integrate ortho CPU 2652 2.66% 6 integrate ortho CPU 726 0.73% 4 collocate ortho CPU 322 0.32% 7 integrate ortho CPU 77 0.08% 0 collocate general CPU 33 0.03% 3 integrate general CPU 33 0.03% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] Device 6 0 0 Host 6 0 0 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 263 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.1 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Ceriotti, J. More, D. E. Manolopoulos. Comput. Phys. Commun. 185, 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2013.10.027 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 2.259 2.259 run_driver 1 2.0 0.002 0.002 2.231 2.231 readbuffer_s 57 3.0 1.127 1.127 1.127 1.127 qs_forces 11 3.0 0.001 0.001 1.100 1.100 qs_energies 11 4.0 0.000 0.000 0.887 0.887 scf_env_do_scf 11 5.0 0.000 0.000 0.748 0.748 scf_env_do_scf_inner_loop 35 6.0 0.001 0.001 0.616 0.616 rebuild_ks_matrix 46 7.3 0.000 0.000 0.418 0.418 qs_ks_build_kohn_sham_matrix 46 8.3 0.002 0.002 0.418 0.418 sum_up_and_integrate 46 9.3 0.000 0.000 0.291 0.291 integrate_v_rspace 46 10.3 0.001 0.001 0.290 0.290 qs_rho_update_rho_low 46 7.2 0.000 0.000 0.267 0.267 calculate_rho_elec 46 8.2 0.008 0.008 0.267 0.267 dbcsr_multiply_generic 866 11.7 0.018 0.018 0.259 0.259 qs_ks_update_qs_env 46 7.0 0.000 0.000 0.243 0.243 grid_integrate_task_list 46 11.3 0.241 0.241 0.241 0.241 qs_scf_new_mos 35 7.0 0.000 0.000 0.236 0.236 qs_scf_loop_do_ot 35 8.0 0.000 0.000 0.236 0.236 ot_scf_mini 35 9.0 0.000 0.000 0.225 0.225 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.177 0.177 grid_collocate_task_list 46 9.2 0.171 0.171 0.171 0.171 fft_wrap_pw1pw2 471 10.9 0.001 0.001 0.166 0.166 ot_mini 35 10.0 0.000 0.000 0.155 0.155 fft_wrap_pw1pw2_100 195 11.4 0.008 0.008 0.148 0.148 init_scf_loop 11 6.0 0.000 0.000 0.131 0.131 qs_ot_get_derivative 35 11.0 0.000 0.000 0.124 0.124 make_m2s 1732 12.7 0.008 0.008 0.108 0.108 fft3d_s 472 12.9 0.098 0.098 0.100 0.100 density_rs2pw 46 9.2 0.001 0.001 0.087 0.087 init_scf_run 11 5.0 0.000 0.000 0.085 0.085 scf_env_initial_rho_setup 11 6.0 0.000 0.000 0.084 0.084 wfi_extrapolate 11 7.0 0.000 0.000 0.071 0.071 multiply_cannon 866 12.7 0.039 0.039 0.068 0.068 make_images 1732 13.7 0.021 0.021 0.061 0.061 potential_pw2rs 46 11.3 0.001 0.001 0.048 0.048 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-02-18 06:58:40.822 ***** ** *** *** ** PROGRAM RAN ON a8661c7420e6 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 660 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 !W! Soft exit has been requested with message: ' @ SIMULATION: Exiting cleanly. I-PI reports success. Restartable as is: NO.'. Cleaning up. @interfacesocket.close: Shutting down the driver interface. @simulation.softexit: Saving the latest status at the end of the step CP2K exit code: 0 i-Pi exit code: 0 i-Pi commit 1e04c3b works fine. ========== Running i-Pi Protocol Tests ========== DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-02-18 06:58:42.055 ***** ** *** *** ** PROGRAM STARTED ON a8661c7420e6 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 668 **** ** ******* ** PROGRAM STARTED IN /opt/run_server CP2K| version string: CP2K version 2026.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc ace deepmd xsmm spglib libdftd4 mctc-li CP2K| b tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-02-18 06:50:47 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name /opt/cp2k/tests/i-PI/ipi_server.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name PROJECT GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907776 131907776 131907776 131907776 MEMORY| MemFree 72093248 72093248 72093248 72093248 MEMORY| Buffers 645944 645944 645944 645944 MEMORY| Cached 53647728 53647728 53647728 53647728 MEMORY| Slab 3248948 3248948 3248948 3248948 MEMORY| SReclaimable 2823812 2823812 2823812 2823812 MEMORY| MemLikelyFree 129210732 129210732 129210732 129210732 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. @ i-PI SERVER BEING STARTED @ HOSTNAME: /tmp/qiskit_myHost @ PORT: 8421 @ UNIX SOCKET: T DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-02-18 06:58:52.036 ***** ** *** *** ** PROGRAM STARTED ON a8661c7420e6 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 671 **** ** ******* ** PROGRAM STARTED IN /opt/run_client CP2K| version string: CP2K version 2026.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc ace deepmd xsmm spglib libdftd4 mctc-li CP2K| b tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-02-18 06:50:47 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name /opt/cp2k/tests/i-PI/ipi_client.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name PROJECT GLOBAL| Run type DRIVER GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907776 131907776 131907776 131907776 MEMORY| MemFree 70548672 70548672 70548672 70548672 MEMORY| Buffers 647216 647216 647216 647216 MEMORY| Cached 53675720 53675720 53675720 53675720 MEMORY| Slab 3249260 3249260 3249260 3249260 MEMORY| SReclaimable 2827392 2827392 2827392 2827392 MEMORY| MemLikelyFree 127699000 127699000 127699000 127699000 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### GFN1-xTB Version 1.1 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 44 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: myHost 8421 T @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: initial_guess Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.12522521 -5.7227159615 -5.72E+00 2 OT DIIS 0.15E+00 0.0 0.00467603 -5.7621051801 -3.94E-02 3 OT DIIS 0.15E+00 0.0 0.00054488 -5.7621602713 -5.51E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.87367785001194 Repulsive potential energy: 0.06300023657029 Electronic energy: 0.04859851671148 DFTB3 3rd order energy: 0.00005638274334 Dispersion energy: -0.00013755733921 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76216027132602 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.762161297442042 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.762161297442042 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7621612974 OPT| Used time [s] 0.041 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 233 -------------------------- OPTIMIZATION STEP: 1 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.01274948 -5.7677695772 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00449677 -5.7682821955 -5.13E-04 3 OT DIIS 0.15E+00 0.0 0.00076413 -5.7683604972 -7.83E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.86048486840489 Repulsive potential energy: 0.04244445934026 Electronic energy: 0.04976469021931 DFTB3 3rd order energy: 0.00005281100609 Dispersion energy: -0.00013758941066 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76836049724988 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768362824631735 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768362824631735 OPT| ************************************************************************** OPT| Step number 1 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7683628246 OPT| Effective energy change [hartree] -0.0062015272 OPT| Predicted energy change [hartree] -0.0053645751 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0551920110 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.031 OPT| OPT| Maximum step size 0.0551920110 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0306943252 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0168506590 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0077978934 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 233 -------------------------- OPTIMIZATION STEP: 2 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00709821 -5.7685471865 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00229467 -5.7686992615 -1.52E-04 3 OT DIIS 0.15E+00 0.0 0.00056150 -5.7687190950 -1.98E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85695636506013 Repulsive potential energy: 0.03833955889284 Electronic energy: 0.04998384756894 DFTB3 3rd order energy: 0.00005147795733 Dispersion energy: -0.00013761432075 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76871909496177 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768720358096846 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768720358096846 OPT| ************************************************************************** OPT| Step number 2 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7687203581 OPT| Effective energy change [hartree] -0.0003575335 OPT| Predicted energy change [hartree] -0.0003408064 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0325192876 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.032 OPT| OPT| Maximum step size 0.0325192876 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0139386424 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0012648921 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0007305486 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 233 -------------------------- OPTIMIZATION STEP: 3 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00336997 -5.7686792808 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00134659 -5.7687174155 -3.81E-05 3 OT DIIS 0.15E+00 0.0 0.00000422 -5.7687246688 -7.25E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85661660109656 Repulsive potential energy: 0.03796258421535 Electronic energy: 0.05001551957796 DFTB3 3rd order energy: 0.00005144383237 Dispersion energy: -0.00013761534616 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76872466881704 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768724668876700 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768724668876700 OPT| ************************************************************************** OPT| Step number 3 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7687246689 OPT| Effective energy change [hartree] -0.0000043108 OPT| Predicted energy change [hartree] -0.0000036300 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0032523008 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.032 OPT| OPT| Maximum step size 0.0032523008 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0015540710 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0002356056 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0001240169 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 233 -------------------------- OPTIMIZATION STEP: 4 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00368049 -5.7686719042 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00142979 -5.7687166716 -4.48E-05 3 OT DIIS 0.15E+00 0.0 0.00008318 -5.7687248175 -8.15E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85655112863467 Repulsive potential energy: 0.03788826097763 Electronic energy: 0.05002421771167 DFTB3 3rd order energy: 0.00005144789596 Dispersion energy: -0.00013761543496 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76872481748435 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768724845135206 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768724845135206 OPT| ************************************************************************** OPT| Step number 4 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7687248451 OPT| Effective energy change [hartree] -0.0000001763 OPT| Predicted energy change [hartree] -0.0000001811 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0009360271 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.033 OPT| OPT| Maximum step size 0.0009360271 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged YES OPT| OPT| RMS step size 0.0004686839 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged YES OPT| OPT| Maximum gradient 0.0000025492 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0000010549 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 233 ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00212125 -5.7687074337 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00081371 -5.7687221961 -1.48E-05 *** SCF run converged in 2 steps *** Core Hamiltonian energy: -5.85654987679350 Repulsive potential energy: 0.03788826097763 Electronic energy: 0.05002557640752 DFTB3 3rd order energy: 0.00005145872806 Dispersion energy: -0.00013761543496 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76872219611524 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768724827840833 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768724827840833 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 234 @ i–PI: Shutting down server. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 2 x 4 1856 0.0% 100.0% 0.0% flops 2 x 2 x 4 2784 0.0% 100.0% 0.0% flops 4 x 4 x 2 11648 0.0% 100.0% 0.0% flops 2 x 4 x 2 11648 0.0% 100.0% 0.0% flops 2 x 4 x 4 13504 0.0% 100.0% 0.0% flops 4 x 4 x 8 18944 0.0% 100.0% 0.0% flops 8 x 4 x 4 23296 0.0% 100.0% 0.0% flops 8 x 4 x 8 23552 0.0% 100.0% 0.0% flops 4 x 4 x 4 28160 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 135.392000E+03 0.0% 100.0% 0.0% flops max/rank 135.392000E+03 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 1304 0.0% 100.0% 0.0% number of processed stacks 791 0.0% 100.0% 0.0% average stack size 0.0 1.6 0.0 marketing flops 141.568000E+03 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- # multiplications 437 max memory usage/rank 1.232253E+09 - - # max total images/rank 1 - R E F E R E N C E S - # max 3D layers 1 - - # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- CP2K version 2026.1 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. ------------------------------------------------------------------------------- Proceedings of Intl. Supercomputing Conference, 981-991 (2016). - - LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 - OFFLOAD MEMPOOL STATISTICS - J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. - - WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. ------------------------------------------------------------------------------- https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Memory consumption Number of allocations Used [MiB] Size [MiB] Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 Device 1 0 0 M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). Host 1 0 0 The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 248 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.003 0.003 10.225 10.225 ipi_init 1 2.0 0.000 0.000 10.026 10.026 start_server 1 3.0 10.025 10.025 10.025 10.025 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-02-18 06:58:52.464 ***** ** *** *** ** PROGRAM RAN ON a8661c7420e6 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 668 **** ** ******* ** PROGRAM STOPPED IN /opt/run_server ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.1 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme. ChemRxiv, (2019). A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules. https://doi.org/10.26434/chemrxiv.8326202.v1 S. Grimme, C. Bannwarth, P. Shushkov. J. Chem. Theory Comput. 13, 1989 (2017). A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86). https://doi.org/10.1021/acs.jctc.7b00118 L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme. Phys. Chem. Chem. Phys. 19, 32184-32215 (2017). A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. https://doi.org/10.1039/C7CP04913G V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Ceriotti, J. More, D. E. Manolopoulos. Comput. Phys. Commun. 185, 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2013.10.027 S. Grimme, S. Ehrlich, L. Goerigk. J. Comput. Chem. 32, 1456 (2011). Effect of the damping function in dispersion corrected density functional theory. https://doi.org/10.1002/jcc.21759 S. Grimme, J. Antony, S. Ehrlich, H. Krieg. J. Chem. Phys. 132, 154104 (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. https://doi.org/10.1063/1.3382344 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 0.247 0.247 run_driver 1 2.0 0.001 0.001 0.196 0.196 qs_forces 6 3.0 0.000 0.000 0.189 0.189 qs_energies 6 4.0 0.000 0.000 0.185 0.185 scf_env_do_scf 6 5.0 0.000 0.000 0.165 0.165 dbcsr_multiply_generic 437 11.6 0.009 0.009 0.136 0.136 scf_env_do_scf_inner_loop 17 6.0 0.001 0.001 0.131 0.131 qs_scf_new_mos 17 7.0 0.000 0.000 0.121 0.121 qs_scf_loop_do_ot 17 8.0 0.000 0.000 0.121 0.121 ot_scf_mini 17 9.0 0.000 0.000 0.115 0.115 ot_mini 17 10.0 0.000 0.000 0.080 0.080 qs_ot_get_derivative 17 11.0 0.000 0.000 0.066 0.066 make_m2s 874 12.6 0.005 0.005 0.058 0.058 qs_init_subsys 1 2.0 0.001 0.001 0.046 0.046 qs_ot_get_derivative_taylor 17 12.0 0.000 0.000 0.041 0.041 qs_dispersion_pairpot_init 1 3.0 0.039 0.039 0.039 0.039 multiply_cannon 437 12.6 0.021 0.021 0.036 0.036 init_scf_loop 6 6.0 0.000 0.000 0.033 0.033 make_images 874 13.6 0.012 0.012 0.032 0.032 prepare_preconditioner 6 7.0 0.000 0.000 0.024 0.024 qs_ot_get_p 23 9.5 0.000 0.000 0.022 0.022 dbcsr_finalize 1119 12.1 0.005 0.005 0.020 0.020 cp_dbcsr_sm_fm_multiply 33 9.4 0.000 0.000 0.016 0.016 apply_preconditioner_dbcsr 23 12.0 0.000 0.000 0.015 0.015 apply_all 23 13.0 0.000 0.000 0.015 0.015 dbcsr_make_dense_low 991 14.8 0.003 0.003 0.015 0.015 dbcsr_create_new 5280 13.6 0.011 0.011 0.015 0.015 dbcsr_make_images_dense 680 14.0 0.002 0.002 0.015 0.015 subspace_eigenvalues_ks_dbcsr 12 8.5 0.000 0.000 0.015 0.015 make_preconditioner 6 8.0 0.000 0.000 0.014 0.014 ot_diis_step 17 11.0 0.000 0.000 0.014 0.014 init_scf_run 6 5.0 0.000 0.000 0.013 0.013 scf_env_initial_rho_setup 6 6.0 0.000 0.000 0.012 0.012 copy_dbcsr_to_fm 101 9.7 0.001 0.001 0.012 0.012 qs_ot_get_orbitals 17 10.0 0.000 0.000 0.012 0.012 dbcsr_merge_all 864 13.9 0.010 0.010 0.011 0.011 qs_ot_p2m_taylor 23 10.5 0.000 0.000 0.011 0.011 dbcsr_complete_redistribute 194 10.9 0.004 0.004 0.011 0.011 make_dense_data 991 15.8 0.004 0.004 0.011 0.011 wfi_extrapolate 6 7.0 0.000 0.000 0.010 0.010 dbcsr_iterator_start 5124 14.5 0.009 0.009 0.010 0.010 calculate_dm_sparse 23 8.7 0.000 0.000 0.009 0.009 dbcsr_add_d 250 12.4 0.000 0.000 0.009 0.009 dbcsr_add_anytype 250 13.4 0.001 0.001 0.009 0.009 cp_dbcsr_sm_fm_multiply_core 33 10.4 0.000 0.000 0.008 0.008 make_full_all 6 9.0 0.000 0.000 0.008 0.008 copy_fm_to_dbcsr 93 10.0 0.000 0.000 0.007 0.007 make_images_data 874 14.6 0.002 0.002 0.007 0.007 rebuild_ks_matrix 23 7.2 0.000 0.000 0.007 0.007 build_gfn1_xtb_ks_matrix 23 8.2 0.000 0.000 0.007 0.007 cp_dbcsr_plus_fm_fm_t 12 8.0 0.000 0.000 0.006 0.006 dbcsr_destroy 5085 12.8 0.005 0.005 0.006 0.006 readbuffer_s 26 3.0 0.006 0.006 0.006 0.006 dbcsr_data_release 26660 14.8 0.006 0.006 0.006 0.006 dbcsr_iterator_stop 5124 14.5 0.005 0.005 0.006 0.006 ot_scf_init 6 7.0 0.000 0.000 0.006 0.006 dbcsr_make_undense 311 13.3 0.003 0.003 0.006 0.006 dbcsr_make_dense 311 13.3 0.001 0.001 0.006 0.006 qs_ks_update_qs_env 23 7.0 0.000 0.000 0.005 0.005 write_mo_set_to_restart 17 7.0 0.001 0.001 0.005 0.005 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-02-18 06:58:52.467 ***** ** *** *** ** PROGRAM RAN ON a8661c7420e6 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 671 **** ** ******* ** PROGRAM STOPPED IN /opt/run_client Client CP2K exit code: 0 Server CP2K exit code: 0 i-Pi communication works fine. Summary: i-Pi commit 1e04c3b works fine. Status: OK ---> Removed intermediate container a8661c7420e6 ---> 92f850e82864 Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 0cfb64b54fe3 ---> Removed intermediate container 0cfb64b54fe3 ---> 848f6ca65974 Step 41/41 : ENTRYPOINT [] ---> Running in 9a9003b04025 ---> Removed intermediate container 9a9003b04025 ---> 0a4586280100 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 0a4586280100 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-i-pi:master Pushing new image... done. #################### Running Image cp2k-i-pi #################### EndDate: 2026-02-18 07:00:10+00:00