StartDate: 2023-12-11 06:38:11+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 03c4f52a6f60150613a1441cdb885f0593e76f8d CommitTime: 2023-12-10 23:08:35 +0100 CommitAuthor: Ole Schütt CommitSubject: Manual: Migrate howto:gemc from wiki #################### Building Image cp2k-cmake #################### Dockerfile: /tools/docker/Dockerfile.test_cmake Build-Path: / Build-Args: GIT_COMMIT_SHA=03c4f52a6f60150613a1441cdb885f0593e76f8d 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 388.3MB Step 1/23 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 5e8117c0bd28: Pulling fs layer 5e8117c0bd28: Verifying Checksum 5e8117c0bd28: Download complete 5e8117c0bd28: Pull complete Digest: sha256:8eab65df33a6de2844c9aefd19efe8ddb87b7df5e9185a4ab73af936225685bb Status: Downloaded newer image for ubuntu:22.04 ---> b6548eacb063 Step 2/23 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends autoconf autogen automake autotools-dev bzip2 ca-certificates g++ gcc gfortran git less libtool libtool-bin make nano ninja-build patch pkgconf python3 unzip wget xxd zlib1g-dev cmake gnupg m4 xz-utils libssl-dev libssh-dev mpich libmpich-dev && rm -rf /var/lib/apt/lists/* ---> Running in 5c0525d41c96 debconf: delaying package configuration, since apt-utils is not installed (Reading database ... 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Preparing to unpack .../libc6_2.35-0ubuntu3.5_amd64.deb ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (Can't locate Term/ReadLine.pm in @INC (you may need to install the Term::ReadLine module) (@INC contains: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.34.0 /usr/local/share/perl/5.34.0 /usr/lib/x86_64-linux-gnu/perl5/5.34 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.34 /usr/share/perl/5.34 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 7.) debconf: falling back to frontend: Teletype Unpacking libc6:amd64 (2.35-0ubuntu3.5) over (2.35-0ubuntu3.4) ... Setting up libc6:amd64 (2.35-0ubuntu3.5) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (Can't locate Term/ReadLine.pm in @INC (you may need to install the Term::ReadLine module) (@INC contains: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.34.0 /usr/local/share/perl/5.34.0 /usr/lib/x86_64-linux-gnu/perl5/5.34 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.34 /usr/share/perl/5.34 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 7.) debconf: falling back to frontend: Teletype Selecting previously unselected package libpython3.10-minimal:amd64. (Reading database ... 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Adding 'diversion of /usr/bin/pkg-config to /usr/bin/pkg-config.real by pkgconf' Adding 'diversion of /usr/share/aclocal/pkg.m4 to /usr/share/aclocal/pkg.real.m4 by pkgconf' Adding 'diversion of /usr/share/man/man1/pkg-config.1.gz to /usr/share/man/man1/pkg-config.real.1.gz by pkgconf' Adding 'diversion of /usr/share/pkg-config-crosswrapper to /usr/share/pkg-config-crosswrapper.real by pkgconf' Unpacking pkgconf (1.8.0-1) ... Selecting previously unselected package unzip. Preparing to unpack .../127-unzip_6.0-26ubuntu3.1_amd64.deb ... Unpacking unzip (6.0-26ubuntu3.1) ... Selecting previously unselected package hwloc-nox. Preparing to unpack .../128-hwloc-nox_2.7.0-2ubuntu1_amd64.deb ... Unpacking hwloc-nox (2.7.0-2ubuntu1) ... Selecting previously unselected package libmpich12:amd64. Preparing to unpack .../129-libmpich12_4.0-3_amd64.deb ... Unpacking libmpich12:amd64 (4.0-3) ... Selecting previously unselected package mpich. Preparing to unpack .../130-mpich_4.0-3_amd64.deb ... 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Setting up libnpth0:amd64 (1.6-3build2) ... Setting up file (1:5.41-3ubuntu0.1) ... Setting up libassuan0:amd64 (2.5.5-1build1) ... Setting up libgomp1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up perl-modules-5.34 (5.34.0-3ubuntu1.3) ... Setting up bzip2 (1.0.8-5build1) ... Setting up libopts25:amd64 (1:5.18.16-4) ... Setting up xxd (2:8.2.3995-1ubuntu2.13) ... Setting up ninja-build (1.10.1-1) ... Setting up libasan6:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libsasl2-modules-db:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up autotools-dev (20220109.1) ... Setting up libtirpc-dev:amd64 (1.3.2-2ubuntu0.1) ... Setting up libpkgconf3:amd64 (1.8.0-1) ... Setting up libuv1:amd64 (1.43.0-1) ... Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... Setting up emacsen-common (3.0.4) ... Setting up make (4.3-4.1build1) ... Setting up libmpfr6:amd64 (4.1.0-3build3) ... Setting up gnupg-l10n (2.2.27-3ubuntu2.1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build4) ... Setting up dh-elpa-helper (2.0.9ubuntu1) ... Setting up libsigsegv2:amd64 (2.13-1ubuntu3) ... Setting up xz-utils (5.2.5-2ubuntu1) ... 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 libquadmath0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libssl-dev:amd64 (3.0.2-0ubuntu1.12) ... Setting up libhwloc15:amd64 (2.7.0-2ubuntu1) ... Setting up libmpc3:amd64 (1.2.1-2build1) ... Setting up libatomic1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up patch (2.7.6-7build2) ... Setting up libjsoncpp25:amd64 (1.9.5-3) ... Setting up libgc1:amd64 (1:8.0.6-1.1build1) ... Setting up libltdl7:amd64 (2.4.6-15build2) ... Setting up libsasl2-2:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up libssh-4:amd64 (0.9.6-2ubuntu0.22.04.1) ... Setting up libgfortran5:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libubsan1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up nano (6.2-1) ... 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 libnuma1:amd64 (2.0.14-3ubuntu2) ... Setting up libnsl-dev:amd64 (1.3.0-2build2) ... Setting up librhash0:amd64 (1.4.2-1ubuntu1) ... Setting up libcrypt-dev:amd64 (1:4.4.27-1) ... Setting up libnl-3-200:amd64 (3.5.0-0.1) ... Setting up libmpdec3:amd64 (2.5.1-2build2) ... Setting up libpsm2-2 (11.2.185-1) ... Setting up git-man (1:2.34.1-1ubuntu1.10) ... Setting up cmake-data (3.22.1-1ubuntu1.22.04.1) ... Setting up libpsm-infinipath1 (3.3+20.604758e7-6.1) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up libbinutils:amd64 (2.38-4ubuntu2.3) ... Setting up libisl23:amd64 (0.24-2build1) ... Setting up libc-dev-bin (2.35-0ubuntu3.5) ... Setting up openssl (3.0.2-0ubuntu1.12) ... Setting up readline-common (8.1.2-1) ... Setting up libcc1-0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up liblsan0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libitm1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libgdbm6:amd64 (1.23-1) ... Setting up libicu70:amd64 (70.1-2) ... Setting up libtsan0:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libctf0:amd64 (2.38-4ubuntu2.3) ... Setting up pinentry-curses (1.1.1-1build2) ... Setting up cpp-11 (11.4.0-1ubuntu1~22.04) ... Setting up libopts25-dev:amd64 (1:5.18.16-4) ... Setting up libreadline8:amd64 (8.1.2-1) ... Setting up hwloc-nox (2.7.0-2ubuntu1) ... Setting up m4 (1.4.18-5ubuntu2) ... Setting up libldap-2.5-0:amd64 (2.5.16+dfsg-0ubuntu0.22.04.1) ... Setting up libnl-route-3-200:amd64 (3.5.0-0.1) ... Setting up libpython3.10-stdlib:amd64 (3.10.12-1~22.04.3) ... Setting up ca-certificates (20230311ubuntu0.22.04.1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Updating certificates in /etc/ssl/certs... 137 added, 0 removed; done. Setting up libgdbm-compat4:amd64 (1.23-1) ... Setting up libgcc-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up cpp (4:11.2.0-1ubuntu1) ... Setting up gpgconf (2.2.27-3ubuntu2.1) ... Setting up libcurl4:amd64 (7.81.0-1ubuntu1.15) ... Setting up libc6-dev:amd64 (2.35-0ubuntu3.5) ... Setting up libxml2:amd64 (2.9.13+dfsg-1ubuntu0.3) ... Setting up gpg (2.2.27-3ubuntu2.1) ... Setting up guile-2.2-libs:amd64 (2.2.7+1-6build2) ... Setting up libpython3-stdlib:amd64 (3.10.6-1~22.04) ... Setting up gnupg-utils (2.2.27-3ubuntu2.1) ... Setting up binutils-x86-64-linux-gnu (2.38-4ubuntu2.3) ... Setting up libibverbs1:amd64 (39.0-1) ... Setting up libperl5.34:amd64 (5.34.0-3ubuntu1.3) ... Setting up gpg-agent (2.2.27-3ubuntu2.1) ... Setting up python3.10 (3.10.12-1~22.04.3) ... Setting up ibverbs-providers:amd64 (39.0-1) ... Setting up libarchive13:amd64 (3.6.0-1ubuntu1) ... Setting up libgfortran-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up gpgsm (2.2.27-3ubuntu2.1) ... Setting up libcurl3-gnutls:amd64 (7.81.0-1ubuntu1.15) ... Setting up python3 (3.10.6-1~22.04) ... running python rtupdate hooks for python3.10... running python post-rtupdate hooks for python3.10... Setting up binutils (2.38-4ubuntu2.3) ... Setting up dirmngr (2.2.27-3ubuntu2.1) ... Setting up perl (5.34.0-3ubuntu1.3) ... Setting up libdpkg-perl (1.21.1ubuntu2.2) ... Setting up autoconf (2.71-2) ... Setting up libstdc++-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up gpg-wks-server (2.2.27-3ubuntu2.1) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu9.2) ... Setting up gcc-11 (11.4.0-1ubuntu1~22.04) ... Setting up cmake (3.22.1-1ubuntu1.22.04.1) ... Setting up automake (1:1.16.5-1.3) ... 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 librdmacm1:amd64 (39.0-1) ... Setting up gpg-wks-client (2.2.27-3ubuntu2.1) ... Setting up libtool (2.4.6-15build2) ... Setting up g++-11 (11.4.0-1ubuntu1~22.04) ... Setting up gcc (4:11.2.0-1ubuntu1) ... Setting up autogen (1:5.18.16-4) ... Setting up dpkg-dev (1.21.1ubuntu2.2) ... Setting up pkgconf (1.8.0-1) ... Setting up liberror-perl (0.17029-1) ... Setting up libssh-dev:amd64 (0.9.6-2ubuntu0.22.04.1) ... Setting up git (1:2.34.1-1ubuntu1.10) ... Setting up gfortran-11 (11.4.0-1ubuntu1~22.04) ... Setting up g++ (4:11.2.0-1ubuntu1) ... 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 Setting up gnupg (2.2.27-3ubuntu2.1) ... Setting up libfabric1:amd64 (1.11.0-3) ... Setting up libtool-bin (2.4.6-15build2) ... Setting up gfortran (4:11.2.0-1ubuntu1) ... 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 libmpich12:amd64 (4.0-3) ... Setting up mpich (4.0-3) ... update-alternatives: using /usr/bin/mpicc.mpich to provide /usr/bin/mpicc (mpi) in auto mode update-alternatives: using /usr/bin/mpirun.mpich to provide /usr/bin/mpirun (mpirun) in auto mode Setting up libmpich-dev:amd64 (4.0-3) ... update-alternatives: using /usr/include/x86_64-linux-gnu/mpich to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Processing triggers for libc-bin (2.35-0ubuntu3.4) ... Processing triggers for ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Removing intermediate container 5c0525d41c96 ---> 5dd5cb0fe7c6 Step 3/23 : WORKDIR /opt/spack ---> Running in 043349eb8997 Removing intermediate container 043349eb8997 ---> 602e3d775391 Step 4/23 : RUN git init --quiet && git remote add origin https://github.com/spack/spack.git && git fetch --quiet --depth 1 origin 8bcb1f8766ffbf097ec685bdafad53bc8b6e9e30 && git checkout --quiet FETCH_HEAD ---> Running in bf3677abd59f Removing intermediate container bf3677abd59f ---> d95d83f12b82 Step 5/23 : ENV PATH="/opt/spack/bin:${PATH}" ---> Running in 80a504f70c5e Removing intermediate container 80a504f70c5e ---> dfa10987b06c Step 6/23 : RUN spack external find --all --not-buildable ---> Running in 55dbbec1a1f7 ==> The following specs have been detected on this system and added to /root/.spack/packages.yaml autoconf@2.71 automake@1.16.5 bash@5.1.16 binutils@2.38 bzip2@1.0.8 cmake@3.22.1 coreutils@8.32 diffutils@3.8 file@5.41 findutils@4.8.0 gcc@11.4.0 git@2.34.1 gmake@4.3 hwloc@2.7.0 libtool@2.4.6 m4@1.4.18 mpich@4.0 ninja@1.10.1 openssl@3.0.2 perl@5.34.0 pkgconf@1.8.0 python@3.10.12 sed@4.8 tar@1.34 xz@5.2.5 Removing intermediate container 55dbbec1a1f7 ---> 7ff7ca851d83 Step 7/23 : RUN spack compiler find ---> Running in aab7a61ea291 ==> Added 1 new compiler to /root/.spack/linux/compilers.yaml gcc@11.4.0 ==> Compilers are defined in the following files: /root/.spack/linux/compilers.yaml Removing intermediate container aab7a61ea291 ---> 1cba2412fcdd Step 8/23 : WORKDIR / ---> Running in 259e668cc602 Removing intermediate container 259e668cc602 ---> b5dcd20fb1d3 Step 9/23 : COPY ./tools/spack/cp2k-dependencies.yaml . ---> 208818f143b6 Step 10/23 : RUN spack env create myenv ./cp2k-dependencies.yaml ---> Running in 9d1d57de48d0 ==> Created environment 'myenv' in /opt/spack/var/spack/environments/myenv ==> You can activate this environment with: ==> spack env activate myenv Removing intermediate container 9d1d57de48d0 ---> da194e4c1a6c Step 11/23 : RUN spack --env=myenv install ---> Running in d7dfd782b53b ==> Fetching https://mirror.spack.io/bootstrap/github-actions/v0.5/build_cache/linux-centos7-x86_64-gcc-10.2.1-patchelf-0.18.0-afv7arjarb7nzmlh7c5slkfxykybuqce.spec.json ==> Fetching https://mirror.spack.io/bootstrap/github-actions/v0.5/build_cache/linux-centos7-x86_64/gcc-10.2.1/patchelf-0.18.0/linux-centos7-x86_64-gcc-10.2.1-patchelf-0.18.0-afv7arjarb7nzmlh7c5slkfxykybuqce.spack ==> Installing "patchelf@=0.18.0%gcc@=10.2.1 ldflags="-static-libstdc++ -static-libgcc" build_system=autotools arch=linux-centos7-x86_64" from a buildcache ==> Fetching https://mirror.spack.io/bootstrap/github-actions/v0.5/build_cache/linux-centos7-x86_64-gcc-10.2.1-clingo-bootstrap-spack-smkmkb5xqz4v2f7tl22g4e2ghamglox5.spec.json ==> Fetching https://mirror.spack.io/bootstrap/github-actions/v0.5/build_cache/linux-centos7-x86_64/gcc-10.2.1/clingo-bootstrap-spack/linux-centos7-x86_64-gcc-10.2.1-clingo-bootstrap-spack-smkmkb5xqz4v2f7tl22g4e2ghamglox5.spack ==> Installing "clingo-bootstrap@=spack%gcc@=10.2.1~docs+ipo+optimized+python+static_libstdcpp build_system=cmake build_type=Release generator=make patches=bebb819,ec99431 arch=linux-centos7-x86_64" from a buildcache ==> Concretized libxsmm@1.17 - dtssr7w libxsmm@1.17%gcc@11.4.0~debug~generator~header-only~large_jit_buffer~shared blas=default build_system=makefile arch=linux-ubuntu22.04-zen2 [e] gamlizh ^binutils@2.38%gcc@11.4.0+gas~gold~headers~interwork+ld~libiberty~lto~nls~pgo+plugins build_system=autotools compress_debug_sections=zlib libs=shared,static arch=linux-ubuntu22.04-zen2 [e] s6usixu ^gmake@4.3%gcc@11.4.0~guile build_system=generic patches=599f134 arch=linux-ubuntu22.04-zen2 [e] phawg2r ^python@3.10.12%gcc@11.4.0+bz2+crypt+ctypes+dbm~debug+libxml2+lzma+nis~optimizations+pic+pyexpat~pythoncmd+readline+shared+sqlite3+ssl~tkinter+uuid+zlib build_system=generic patches=0d98e93,7d40923,ebdca64,f2fd060 arch=linux-ubuntu22.04-zen2 ==> Concretized libxc@6.2.2 - myk6mt3 libxc@6.2.2%gcc@11.4.0~cuda~kxc~lxc+shared build_system=autotools arch=linux-ubuntu22.04-zen2 [e] lgtrxuh ^autoconf@2.71%gcc@11.4.0 build_system=autotools arch=linux-ubuntu22.04-zen2 [e] kdwxgg3 ^automake@1.16.5%gcc@11.4.0 build_system=autotools arch=linux-ubuntu22.04-zen2 [e] s6usixu ^gmake@4.3%gcc@11.4.0~guile build_system=generic patches=599f134 arch=linux-ubuntu22.04-zen2 [e] sgxck5a ^libtool@2.4.6%gcc@11.4.0 build_system=autotools arch=linux-ubuntu22.04-zen2 [e] ofslifi ^perl@5.34.0%gcc@11.4.0~cpanm+opcode+open+shared+threads build_system=generic arch=linux-ubuntu22.04-zen2 ==> Concretized fftw@3.3.10+openmp - qlblwbu fftw@3.3.10%gcc@11.4.0+mpi+openmp~pfft_patches build_system=autotools precision=double,float arch=linux-ubuntu22.04-zen2 [e] s6usixu ^gmake@4.3%gcc@11.4.0~guile build_system=generic patches=599f134 arch=linux-ubuntu22.04-zen2 [e] 3y34bvk ^mpich@4.0%gcc@11.4.0~argobots~cuda+fortran+hwloc+hydra+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath build_system=autotools datatype-engine=auto device=ch4 netmod=ofi patches=d4c0e99,db4173c,de0de41 pmi=pmi arch=linux-ubuntu22.04-zen2 ==> Concretized openblas@0.3.24+fortran threads=openmp - srksqvl openblas@0.3.24%gcc@11.4.0~bignuma~consistent_fpcsr+fortran~ilp64+locking+pic+shared build_system=makefile symbol_suffix=none threads=openmp arch=linux-ubuntu22.04-zen2 [e] s6usixu ^gmake@4.3%gcc@11.4.0~guile build_system=generic patches=599f134 arch=linux-ubuntu22.04-zen2 [e] ofslifi ^perl@5.34.0%gcc@11.4.0~cpanm+opcode+open+shared+threads build_system=generic arch=linux-ubuntu22.04-zen2 ==> Concretized cmake@3.22: [e] pv7l273 cmake@3.22.1%gcc@11.4.0~doc+ncurses+ownlibs build_system=generic build_type=Release arch=linux-ubuntu22.04-zen2 ==> Concretized dbcsr@2.6.0+mpi+openmp - xzecqms dbcsr@2.6.0%gcc@11.4.0~cuda~cuda_arch_35_k20x~ipo+mpi~mpi_f08~opencl+openmp~rocm+shared build_system=cmake build_type=Release generator=ninja smm=libxsmm arch=linux-ubuntu22.04-zen2 [e] pv7l273 ^cmake@3.22.1%gcc@11.4.0~doc+ncurses+ownlibs build_system=generic build_type=Release arch=linux-ubuntu22.04-zen2 - dtssr7w ^libxsmm@1.17%gcc@11.4.0~debug~generator~header-only~large_jit_buffer~shared blas=default build_system=makefile arch=linux-ubuntu22.04-zen2 [e] gamlizh ^binutils@2.38%gcc@11.4.0+gas~gold~headers~interwork+ld~libiberty~lto~nls~pgo+plugins build_system=autotools compress_debug_sections=zlib libs=shared,static arch=linux-ubuntu22.04-zen2 [e] s6usixu ^gmake@4.3%gcc@11.4.0~guile build_system=generic patches=599f134 arch=linux-ubuntu22.04-zen2 [e] phawg2r ^python@3.10.12%gcc@11.4.0+bz2+crypt+ctypes+dbm~debug+libxml2+lzma+nis~optimizations+pic+pyexpat~pythoncmd+readline+shared+sqlite3+ssl~tkinter+uuid+zlib build_system=generic patches=0d98e93,7d40923,ebdca64,f2fd060 arch=linux-ubuntu22.04-zen2 [e] 3y34bvk ^mpich@4.0%gcc@11.4.0~argobots~cuda+fortran+hwloc+hydra+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath build_system=autotools datatype-engine=auto device=ch4 netmod=ofi patches=d4c0e99,db4173c,de0de41 pmi=pmi arch=linux-ubuntu22.04-zen2 [e] jomdhnn ^ninja@1.10.1%gcc@11.4.0+re2c build_system=generic arch=linux-ubuntu22.04-zen2 - srksqvl ^openblas@0.3.24%gcc@11.4.0~bignuma~consistent_fpcsr+fortran~ilp64+locking+pic+shared build_system=makefile symbol_suffix=none threads=openmp arch=linux-ubuntu22.04-zen2 [e] ofslifi ^perl@5.34.0%gcc@11.4.0~cpanm+opcode+open+shared+threads build_system=generic arch=linux-ubuntu22.04-zen2 [e] 46gkv3e ^pkgconf@1.8.0%gcc@11.4.0 build_system=autotools arch=linux-ubuntu22.04-zen2 - htyawgt ^py-fypp@3.1%gcc@11.4.0 build_system=python_pip arch=linux-ubuntu22.04-zen2 - 3emkasz ^py-pip@23.1.2%gcc@11.4.0 build_system=generic arch=linux-ubuntu22.04-zen2 - 4lcd6m3 ^py-setuptools@68.0.0%gcc@11.4.0 build_system=generic arch=linux-ubuntu22.04-zen2 - yzttfkh ^py-wheel@0.41.2%gcc@11.4.0 build_system=generic arch=linux-ubuntu22.04-zen2 ==> Concretized mpi@4 [e] 3y34bvk mpich@4.0%gcc@11.4.0~argobots~cuda+fortran+hwloc+hydra+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath build_system=autotools datatype-engine=auto device=ch4 netmod=ofi patches=d4c0e99,db4173c,de0de41 pmi=pmi arch=linux-ubuntu22.04-zen2 ==> Concretized netlib-scalapack@2.2.0 - ymhryoi netlib-scalapack@2.2.0%gcc@11.4.0~ipo~pic+shared build_system=cmake build_type=Release generator=make patches=072b006,1c9ce5f,244a9aa arch=linux-ubuntu22.04-zen2 [e] pv7l273 ^cmake@3.22.1%gcc@11.4.0~doc+ncurses+ownlibs build_system=generic build_type=Release arch=linux-ubuntu22.04-zen2 [e] s6usixu ^gmake@4.3%gcc@11.4.0~guile build_system=generic patches=599f134 arch=linux-ubuntu22.04-zen2 [e] 3y34bvk ^mpich@4.0%gcc@11.4.0~argobots~cuda+fortran+hwloc+hydra+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath build_system=autotools datatype-engine=auto device=ch4 netmod=ofi patches=d4c0e99,db4173c,de0de41 pmi=pmi arch=linux-ubuntu22.04-zen2 - srksqvl ^openblas@0.3.24%gcc@11.4.0~bignuma~consistent_fpcsr+fortran~ilp64+locking+pic+shared build_system=makefile symbol_suffix=none threads=openmp arch=linux-ubuntu22.04-zen2 [e] ofslifi ^perl@5.34.0%gcc@11.4.0~cpanm+opcode+open+shared+threads build_system=generic arch=linux-ubuntu22.04-zen2 ==> Concretized spglib@1.16.2 - pexxjxz spglib@1.16.2%gcc@11.4.0~ipo+openmp build_system=cmake build_type=Release generator=make arch=linux-ubuntu22.04-zen2 [e] pv7l273 ^cmake@3.22.1%gcc@11.4.0~doc+ncurses+ownlibs build_system=generic build_type=Release arch=linux-ubuntu22.04-zen2 [e] s6usixu ^gmake@4.3%gcc@11.4.0~guile build_system=generic patches=599f134 arch=linux-ubuntu22.04-zen2 [+] /usr (external cmake-3.22.1-pv7l273qjz6ut6t3iuhrwmfbd4dvbu7d) [+] /usr (external mpich-4.0-3y34bvk2t2l4zeomknob46acnjgyshrv) [+] /usr (external binutils-2.38-gamlizh6ru6cehrnx4jyzmjmywvjm74a) [+] /usr (external gmake-4.3-s6usixuks4fxvtfztk3ogesbw23qmr4f) [+] /usr (external python-3.10.12-phawg2rqzcoykzuw6ij36n3mfqaqkiki) [+] /usr (external autoconf-2.71-lgtrxuhyvpq2qk222xjpzjwfdmfv5sac) [+] /usr (external automake-1.16.5-kdwxgg3c6kgsc3r6h26jsjnlwoovyxb2) [+] /usr (external libtool-2.4.6-sgxck5aotltjhscu5pvh5uzlnu3vdni7) [+] /usr (external perl-5.34.0-ofslifi5z63kkb5leyjptsnmpjxmbj23) [+] /usr (external mpich-4.0-3y34bvk2t2l4zeomknob46acnjgyshrv) [+] /usr (external ninja-1.10.1-jomdhnnicfmdgcdzzrozxnan5qsmorkh) [+] /usr (external pkgconf-1.8.0-46gkv3eylswoqdbyjvgh3lowpco4jxv6) ==> Installing spglib-1.16.2-pexxjxzvjuz4yuywupv2h6nddst52toi [11/21] ==> No binary for spglib-1.16.2-pexxjxzvjuz4yuywupv2h6nddst52toi found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/57/5723789bee7371ebba91d78c729d2a608f198fad5e1c95eebe18fda9f2914ec8.tar.gz ==> No patches needed for spglib ==> spglib: Executing phase: 'cmake' ==> spglib: Executing phase: 'build' ==> spglib: Executing phase: 'install' ==> spglib: Successfully installed spglib-1.16.2-pexxjxzvjuz4yuywupv2h6nddst52toi Stage: 0.26s. Cmake: 0.28s. Build: 0.52s. Install: 0.06s. Post-install: 0.12s. Total: 1.31s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/spglib-1.16.2-pexxjxzvjuz4yuywupv2h6nddst52toi ==> Installing fftw-3.3.10-qlblwbupd4zjf6bnalsj5ugfjnnamvze [12/21] ==> No binary for fftw-3.3.10-qlblwbupd4zjf6bnalsj5ugfjnnamvze found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/56/56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467.tar.gz ==> Ran patch() for fftw ==> fftw: Executing phase: 'autoreconf' ==> fftw: Executing phase: 'configure' ==> fftw: Executing phase: 'build' ==> fftw: Executing phase: 'install' ==> fftw: Successfully installed fftw-3.3.10-qlblwbupd4zjf6bnalsj5ugfjnnamvze Stage: 0.32s. Autoreconf: 0.00s. Configure: 29.54s. Build: 1m 27.20s. Install: 3.84s. Post-install: 0.15s. Total: 2m 1.14s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/fftw-3.3.10-qlblwbupd4zjf6bnalsj5ugfjnnamvze ==> Installing py-pip-23.1.2-3emkaszdhaehtamoc4rrjz5iehewgrhy [13/21] ==> No binary for py-pip-23.1.2-3emkaszdhaehtamoc4rrjz5iehewgrhy found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/3e/3ef6ac33239e4027d9a5598a381b9d30880a1477e50039db2eac6e8a8f6d1b18 ==> No patches needed for py-pip ==> py-pip: Executing phase: 'install' ==> py-pip: Successfully installed py-pip-23.1.2-3emkaszdhaehtamoc4rrjz5iehewgrhy Stage: 0.20s. Install: 2.46s. Post-install: 0.33s. Total: 3.01s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/py-pip-23.1.2-3emkaszdhaehtamoc4rrjz5iehewgrhy ==> Installing libxsmm-1.17-dtssr7w4btl7cyj7mhboitqtjnan6sm6 [14/21] ==> No binary for libxsmm-1.17-dtssr7w4btl7cyj7mhboitqtjnan6sm6 found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/8b/8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92.tar.gz ==> No patches needed for libxsmm ==> libxsmm: Executing phase: 'edit' ==> libxsmm: Executing phase: 'build' ==> libxsmm: Executing phase: 'install' ==> libxsmm: Successfully installed libxsmm-1.17-dtssr7w4btl7cyj7mhboitqtjnan6sm6 Stage: 0.22s. Edit: 0.00s. Build: 33.26s. Install: 0.04s. Post-install: 0.15s. Total: 33.73s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/libxsmm-1.17-dtssr7w4btl7cyj7mhboitqtjnan6sm6 ==> Installing openblas-0.3.24-srksqvlza3ayywxk7mp4vwhiewvcufes [15/21] ==> No binary for openblas-0.3.24-srksqvlza3ayywxk7mp4vwhiewvcufes found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/ce/ceadc5065da97bd92404cac7254da66cc6eb192679cf1002098688978d4d5132.tar.gz ==> No patches needed for openblas ==> openblas: Executing phase: 'edit' ==> openblas: Executing phase: 'build' ==> openblas: Executing phase: 'install' ==> openblas: Successfully installed openblas-0.3.24-srksqvlza3ayywxk7mp4vwhiewvcufes Stage: 1.21s. Edit: 0.00s. Build: 1m 17.89s. Install: 1.46s. Post-install: 0.15s. Total: 1m 20.78s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/openblas-0.3.24-srksqvlza3ayywxk7mp4vwhiewvcufes ==> Installing libxc-6.2.2-myk6mt3kjh3psjouwoiapqw2xy6g6z3z [16/21] ==> No binary for libxc-6.2.2-myk6mt3kjh3psjouwoiapqw2xy6g6z3z found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/3b/3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc.tar.gz ==> No patches needed for libxc ==> libxc: Executing phase: 'autoreconf' ==> libxc: Executing phase: 'configure' ==> libxc: Executing phase: 'build' ==> libxc: Executing phase: 'install' ==> libxc: Successfully installed libxc-6.2.2-myk6mt3kjh3psjouwoiapqw2xy6g6z3z Stage: 2.42s. Autoreconf: 4.81s. Configure: 4.91s. Build: 9.70s. Install: 1.30s. Post-install: 0.17s. Total: 23.39s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/libxc-6.2.2-myk6mt3kjh3psjouwoiapqw2xy6g6z3z ==> Installing py-wheel-0.41.2-yzttfkhgbilahal3blqalzzlikejcah6 [17/21] ==> No binary for py-wheel-0.41.2-yzttfkhgbilahal3blqalzzlikejcah6 found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/75/75909db2664838d015e3d9139004ee16711748a52c8f336b52882266540215d8 ==> No patches needed for py-wheel ==> py-wheel: Executing phase: 'install' ==> py-wheel: Successfully installed py-wheel-0.41.2-yzttfkhgbilahal3blqalzzlikejcah6 Stage: 0.10s. Install: 0.46s. Post-install: 0.13s. Total: 0.71s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/py-wheel-0.41.2-yzttfkhgbilahal3blqalzzlikejcah6 ==> Installing py-setuptools-68.0.0-4lcd6m3ob23zp3ivuvzegtnlmuwukthb [18/21] ==> No binary for py-setuptools-68.0.0-4lcd6m3ob23zp3ivuvzegtnlmuwukthb found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/11/11e52c67415a381d10d6b462ced9cfb97066179f0e871399e006c4ab101fc85f ==> No patches needed for py-setuptools ==> py-setuptools: Executing phase: 'install' ==> py-setuptools: Successfully installed py-setuptools-68.0.0-4lcd6m3ob23zp3ivuvzegtnlmuwukthb Stage: 0.14s. Install: 0.83s. Post-install: 0.21s. Total: 1.21s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/py-setuptools-68.0.0-4lcd6m3ob23zp3ivuvzegtnlmuwukthb ==> Installing netlib-scalapack-2.2.0-ymhryoi2axrvmbjqaxcrvss2jwi6liwa [19/21] ==> No binary for netlib-scalapack-2.2.0-ymhryoi2axrvmbjqaxcrvss2jwi6liwa found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/40/40b9406c20735a9a3009d863318cb8d3e496fb073d201c5463df810e01ab2a57.tgz ==> Fetching https://mirror.spack.io/_source-cache/archive/07/072b006e485f0ca4cba56096912a986e4d3da73aae51c2205928aa5eb842cefd ==> Applied patch /opt/spack/var/spack/repos/builtin/packages/netlib-scalapack/gcc10-compatibility.patch ==> Applied patch https://github.com/Reference-ScaLAPACK/scalapack/commit/d4d0066c041cf19a23f8b3aa62fbcf5f0a33c166.patch?full_index=1 ==> Applied patch /opt/spack/var/spack/repos/builtin/packages/netlib-scalapack/fix-build-macos.patch ==> netlib-scalapack: Executing phase: 'cmake' ==> netlib-scalapack: Executing phase: 'build' ==> netlib-scalapack: Executing phase: 'install' ==> netlib-scalapack: Successfully installed netlib-scalapack-2.2.0-ymhryoi2axrvmbjqaxcrvss2jwi6liwa Stage: 0.42s. Cmake: 2.20s. Build: 16.51s. Install: 0.80s. Post-install: 0.13s. Total: 20.13s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/netlib-scalapack-2.2.0-ymhryoi2axrvmbjqaxcrvss2jwi6liwa ==> Installing py-fypp-3.1-htyawgt2xqdbmuurb6e34cz2n4z57t4v [20/21] ==> No binary for py-fypp-3.1-htyawgt2xqdbmuurb6e34cz2n4z57t4v found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/ba/bac9d02be308b6bff7fd17da835f01fb9ce9b2dddaaad1ccd22ac7628b2dc53c.zip ==> No patches needed for py-fypp ==> py-fypp: Executing phase: 'install' ==> py-fypp: Successfully installed py-fypp-3.1-htyawgt2xqdbmuurb6e34cz2n4z57t4v Stage: 0.40s. Install: 0.78s. Post-install: 0.12s. Total: 1.33s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/py-fypp-3.1-htyawgt2xqdbmuurb6e34cz2n4z57t4v ==> Installing dbcsr-2.6.0-xzecqms53orlx4btprca2js5wxvy4j6j [21/21] ==> No binary for dbcsr-2.6.0-xzecqms53orlx4btprca2js5wxvy4j6j found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/c6/c67b02ff9abc7c1f529af446a9f01f3ef9e5b0574f220259128da8d5ca7e9dc6.tar.gz ==> No patches needed for dbcsr ==> dbcsr: Executing phase: 'cmake' ==> dbcsr: Executing phase: 'build' ==> dbcsr: Executing phase: 'install' ==> dbcsr: Successfully installed dbcsr-2.6.0-xzecqms53orlx4btprca2js5wxvy4j6j Stage: 1.07s. Cmake: 4.19s. Build: 2m 19.63s. Install: 0.04s. Post-install: 0.13s. Total: 2m 25.14s [+] /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/dbcsr-2.6.0-xzecqms53orlx4btprca2js5wxvy4j6j ==> Warning: Skipping external package: mpich@4.0%gcc@11.4.0~argobots~cuda+fortran+hwloc+hydra+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath build_system=autotools datatype-engine=auto device=ch4 netmod=ofi patches=d4c0e99,db4173c,de0de41 pmi=pmi arch=linux-ubuntu22.04-zen2/3y34bvk ==> Warning: Skipping external package: cmake@3.22.1%gcc@11.4.0~doc+ncurses+ownlibs build_system=generic build_type=Release arch=linux-ubuntu22.04-zen2/pv7l273 ==> Updating view at /opt/spack/var/spack/environments/myenv/.spack-env/view Removing intermediate container d7dfd782b53b ---> 0681d693db96 Step 12/23 : WORKDIR /opt/cp2k ---> Running in 911b3a5ca0df Removing intermediate container 911b3a5ca0df ---> c4c6d6fbcdc6 Step 13/23 : COPY ./src ./src ---> 5356993a38ea Step 14/23 : COPY ./data ./data ---> de33f349bcc0 Step 15/23 : COPY ./tests ./tests ---> 12fc660184da Step 16/23 : COPY ./tools/build_utils ./tools/build_utils ---> 89e6fd912f04 Step 17/23 : COPY ./cmake ./cmake ---> 309f15f4e4ec Step 18/23 : COPY ./CMakeLists.txt . ---> f8da9c54a99b Step 19/23 : ARG TESTOPTS="" ---> Running in 9197cb1e100e Removing intermediate container 9197cb1e100e ---> ae05387af04b Step 20/23 : COPY ./tools/docker/scripts/test_regtest_cmake.sh ./ ---> 9af1c3906591 Step 21/23 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest_cmake.sh |& tee report.log && rm -rf regtesting" ---> Running in fda1b4cf8adb -- The Fortran compiler identification is GNU 11.4.0 -- The C compiler identification is GNU 11.4.0 -- The CXX compiler identification is GNU 11.4.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/f95 - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/cc - 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/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.0") -- Found Python: /usr/bin/python3.10 (found version "3.10.12") found components: Interpreter fatal: not a git repository (or any of the parent directories): .git -- Found MPI_C: /usr/lib/x86_64-linux-gnu/libmpich.so (found version "4.0") -- Found MPI_CXX: /usr/lib/x86_64-linux-gnu/libmpichcxx.so (found version "4.0") -- Found MPI_Fortran: /usr/lib/x86_64-linux-gnu/libmpichfort.so (found version "4.0") -- Found MPI: TRUE (found version "4.0") found components: C CXX Fortran -- Checking for module 'openblas' -- Found openblas, version 0.3.24 -- Found OpenBLAS: /opt/spack/var/spack/environments/myenv/.spack-env/view/include -- Found Blas: /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/openblas-0.3.24-srksqvlza3ayywxk7mp4vwhiewvcufes/lib/libopenblas.so -- Found Lapack: /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/openblas-0.3.24-srksqvlza3ayywxk7mp4vwhiewvcufes/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/spack/var/spack/environments/myenv/.spack-env/view/lib/libscalapack.so -- 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 -- Found MPI: TRUE (found version "4.0") -- 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 -- Checking for modules 'libxcf90;libxcf03;libxc>=6' -- Found libxcf90, version 6.2.2 -- Found libxcf03, version 6.2.2 -- Found libxc, version 6.2.2 -- Found LibXC: 1 (Required is exact version "6") -- 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/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/fftw-3.3.10-qlblwbupd4zjf6bnalsj5ugfjnnamvze/include -- Checking for module 'spglib' -- Package 'spglib', required by 'virtual:world', not found -- Found LibSPG: /opt/spack/var/spack/environments/myenv/.spack-env/view/lib/libsymspg.so -- 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 AND LAPACK - vendor : OpenBLAS - include directories : - libraries : /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/openblas-0.3.24-srksqvlza3ayywxk7mp4vwhiewvcufes/lib/libopenblas.so /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/openblas-0.3.24-srksqvlza3ayywxk7mp4vwhiewvcufes/lib/libopenblas.so - MPI - include directories : - libraries : /usr/lib/x86_64-linux-gnu/libmpichcxx.so;/usr/lib/x86_64-linux-gnu/libmpich.so - MPI_08 is supposed by MPI but turned off by default. To use it add -DCP2K_USE_MPI_F08=ON to the cmake command line - SCALAPACK: - libraries : /opt/spack/var/spack/environments/myenv/.spack-env/view/lib/libscalapack.so - LIBXC (note to package managers : libxc can be build with cmake as well) - include directories : /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/libxc-6.2.2-myk6mt3kjh3psjouwoiapqw2xy6g6z3z/include - libraries : /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/libxc-6.2.2-myk6mt3kjh3psjouwoiapqw2xy6g6z3z/lib/libxcf90.so;/opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/libxc-6.2.2-myk6mt3kjh3psjouwoiapqw2xy6g6z3z/lib/libxcf03.so;/opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/libxc-6.2.2-myk6mt3kjh3psjouwoiapqw2xy6g6z3z/lib/libxc.so - FFTW3 - include directories : /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/fftw-3.3.10-qlblwbupd4zjf6bnalsj5ugfjnnamvze/include - libraries : /opt/spack/opt/spack/linux-ubuntu22.04-zen2/gcc-11.4.0/fftw-3.3.10-qlblwbupd4zjf6bnalsj5ugfjnnamvze/lib/libfftw3.so - spglib - include directories : /opt/spack/var/spack/environments/myenv/.spack-env/view/include - libraries : /opt/spack/var/spack/environments/myenv/.spack-env/view/lib/libsymspg.so -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - SIRIUS - COSMA - SPLA - GPU acceleration is disabled - ELPA - PLUMED - QUIP - LIBXSMM - LIBINT2 - LIBVORI - PEXSI - SUPERLU - libtorch To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py local psmp -- Configuring done -- Generating done -- Build files have been written to: /opt/cp2k/build Compiling cp2k...done. ========== Running Regtests ========== + ./tests/do_regtest.py local psmp *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 0 Workers: 8 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56 MPI exec: ['mpiexec'] Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False ARCH: local VERSION: psmp Flags: ndebug,omp,fftw3,libxc,parallel,scalapack,spglib ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping QS/regtest-as-3 because its requirements are not satisfied. Skipping QS/regtest-as-2 because its requirements are not satisfied. Skipping QS/regtest-dcdft-force because its requirements are not satisfied. Skipping QS/regtest-dcdft-hfx because its requirements are not satisfied. Skipping QS/regtest-dcdft-stress because its requirements are not satisfied. Skipping QS/regtest-ec-stress because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-grad because its requirements are not satisfied. Skipping QS/regtest-sos-mp2-grad because its requirements are not satisfied. Skipping QS/regtest-ri-rpa because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-solvers because its requirements are not satisfied. Skipping QS/regtest-rpa-cubic-scaling because its requirements are not satisfied. Skipping QS/regtest-rpa-cubic-scaling-2 because its requirements are not satisfied. Skipping QS/regtest-admm-libxc because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-stress-numer because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-grad-numer because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-stress because its requirements are not satisfied. Skipping QS/regtest-mp2-lr-grad because its requirements are not satisfied. Skipping QS/regtest-mp2-lr-stress because its requirements are not satisfied. Skipping QS/regtest-ri-mp2-opt because its requirements are not satisfied. Skipping QS/regtest-mp2-block because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-grad because its requirements are not satisfied. Skipping QS/regtest-hfx-ri-2 because its requirements are not satisfied. Skipping QS/regtest-rma because its requirements are not satisfied. Skipping QS/regtest-gapw_xc because its requirements are not satisfied. Skipping LIBTEST/libvori because its requirements are not satisfied. Skipping LIBTEST/libbqb because its requirements are not satisfied. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping QS/regtest-admm-gapw because its requirements are not satisfied. Skipping QS/regtest-rs-dhft because its requirements are not satisfied. Skipping QS/regtest-sos-mp2-lr because its requirements are not satisfied. Skipping QS/regtest-rpa-lr because its requirements are not satisfied. Skipping QS/regtest-mp2-lr because its requirements are not satisfied. Skipping QS/regtest-xastdp because its requirements are not satisfied. Skipping QS/regtest-gw2x because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-axk because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-rse because its requirements are not satisfied. Skipping SIRIUS/regtest-1 because its requirements are not satisfied. Skipping QS/regtest-embed because its requirements are not satisfied. Skipping QS/regtest-tddfpt because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-gapw because its requirements are not satisfied. Skipping QS/regtest-tddfpt-gapw because its requirements are not satisfied. Skipping QS/regtest-tddfpt-admm because its requirements are not satisfied. Skipping QS/regtest-debug-2 because its requirements are not satisfied. Skipping QS/regtest-debug-3 because its requirements are not satisfied. Skipping QS/regtest-debug-4 because its requirements are not satisfied. Skipping QS/regtest-debug-5 because its requirements are not satisfied. Skipping QS/regtest-debug-6 because its requirements are not satisfied. Skipping QS/regtest-debug-7 because its requirements are not satisfied. Skipping QS/regtest-stda-force because its requirements are not satisfied. Skipping QS/regtest-stda-force-2 because its requirements are not satisfied. Skipping QS/regtest-stda-force-3 because its requirements are not satisfied. Skipping QS/regtest-stda-force-4 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-3 because its requirements are not satisfied. Skipping QS/regtest-elpa-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-3 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-4 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-soc because its requirements are not satisfied. Skipping QS/regtest-stda because its requirements are not satisfied. Skipping QS/regtest-mp2-stress because its requirements are not satisfied. Skipping QS/regtest-ec because its requirements are not satisfied. Skipping QS/regtest-ec-force because its requirements are not satisfied. Skipping QS/regtest-hfx because its requirements are not satisfied. Skipping QS/regtest-admm-type because its requirements are not satisfied. Skipping QS/regtest-admm-qps because its requirements are not satisfied. Skipping QS/regtest-admm-qps-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-1 because its requirements are not satisfied. Skipping QS/regtest-as-1 because its requirements are not satisfied. Skipping QS/regtest-libxc because its requirements are not satisfied. Skipping QS/regtest-gw-cubic because its requirements are not satisfied. Skipping QS/regtest-gw-kpoints because its requirements are not satisfied. Skipping QS/regtest-scalable-gw because its requirements are not satisfied. Skipping QS/regtest-kp-1 because its requirements are not satisfied. Skipping QS/regtest-kp-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-wfn-fitting because its requirements are not satisfied. Skipping QS/regtest-gapw because its requirements are not satisfied. Skipping QS/regtest-hfx-periodic because its requirements are not satisfied. Skipping QS/regtest-tddfpt-stda because its requirements are not satisfied. Skipping QS/regtest-tddfpt-lri because its requirements are not satisfied. Skipping QS/regtest-gpw-1 because its requirements are not satisfied. Skipping QS/regtest-gapw-4 because its requirements are not satisfied. Skipping QS/regtest-ri-mp2 because its requirements are not satisfied. Skipping QS/regtest-admm-4 because its requirements are not satisfied. Skipping QS/regtest-hfx-ri because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-2 because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-admm because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-admm-2 because its requirements are not satisfied. Skipping QS/regtest-gw because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-2 because its requirements are not satisfied. Skipping QS/regtest-hybrid-4 because its requirements are not satisfied. Skipping QS/regtest-mom-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-block because its requirements are not satisfied. Skipping QS/regtest-admm-1 because its requirements are not satisfied. Skipping QS/regtest-admm-3 because its requirements are not satisfied. Skipping QS/regtest-admm-2 because its requirements are not satisfied. Skipping QS/regtest-admm-dm because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-sparsity because its requirements are not satisfied. Skipping QS/regtest-hybrid-3 because its requirements are not satisfied. Skipping QS/regtest-hfx-stress because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2 because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2-cubic because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2-cubic-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-4 because its requirements are not satisfied. Skipping QS/regtest-mp2-2 because its requirements are not satisfied. Skipping QMMM/QS/regtest-gapw because its requirements are not satisfied. Skipping QS/regtest-mp2-3 because its requirements are not satisfied. Skipping QS/regtest-hybrid-2 because its requirements are not satisfied. Skipping QS/regtest-as because its requirements are not satisfied. Skipping QS/regtest-as-dft because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-3 because its requirements are not satisfied. Skipping QS/regtest-gw-ic-model because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-1 because its requirements are not satisfied. Skipping QS/regtest-lsroks because its requirements are not satisfied. Skipping QS/regtest-mp2-1 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-2 because its requirements are not satisfied. Skipping QS/regtest-ed because its requirements are not satisfied. Skipping QS/regtest-hfx-2 because its requirements are not satisfied. Skipping QS/regtest-hybrid-1 because its requirements are not satisfied. Skipping QS/regtest-elpa-qr because its requirements are not satisfied. Skipping QS/regtest-elpa because its requirements are not satisfied. Skipping QS/regtest-cusolver because its requirements are not satisfied. Skipping Fist/regtest-plumed2 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Launched 228 test directories and 8 worker... >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.23 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/memory_utilities_unittest (1 of 228) done in 0.23 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/grid_unittest grid_unittest - OK ( 0.26 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/grid_unittest (2 of 228) done in 0.26 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.29 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/parallel_rng_types_unittest (3 of 228) done in 0.29 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.43 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/dbt_tas_unittest (4 of 228) done in 0.43 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.61 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/libcp2k_unittest (5 of 228) done in 0.61 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.62 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-wfn-restart (6 of 228) done in 0.62 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/dbt_unittest dbt_unittest - OK ( 1.20 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/UNIT/dbt_unittest (7 of 228) done in 1.20 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 25.48475769 OK ( 1.92 sec) CH3_tpss_mp2_numer.inp -1.978803939 OK ( 2.33 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress-numer-meta (8 of 228) done in 4.25 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 25.48691942 OK ( 1.67 sec) CH3_tpss_mp2_an.inp -2.548305507 OK ( 2.34 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress-meta (9 of 228) done in 4.00 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 25.54239949 OK ( 2.55 sec) CH3_br89_mp2_numer.inp -2.036081343 OK ( 2.85 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress-numer-laplace (10 of 228) done in 5.40 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900574084 OK ( 1.56 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 2.14 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress-numer (11 of 228) done in 3.71 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900598645 OK ( 1.32 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 1.91 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-stress (12 of 228) done in 3.23 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 3.14 sec) CH_br89_mp2.inp -6.993666589 OK ( 5.66 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad-laplace (13 of 228) done in 8.80 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 3.16 sec) CH_tpss_mp2.inp -7.008734724 OK ( 5.29 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad-meta (14 of 228) done in 8.45 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 3.80 sec) CH_tpss_mp2.inp -7.570243547 OK ( 6.47 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad-numer-meta (15 of 228) done in 10.27 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-loc_powf run.inp 94.87436555 OK ( 12.09 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-loc_powf (16 of 228) done in 12.09 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.66 sec) TMC_ana_density.inp 0.139659294 OK ( 0.51 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 0.52 sec) TMC_ana_dip_cl.inp - OK ( 0.53 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 0.51 sec) TMC_ana_all.inp 0.7681257138 OK ( 0.53 sec) TMC_ana_extend_trajectory.inp - OK ( 0.68 sec) TMC_ana_restart.inp 0.7576606992 OK ( 0.53 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/TMC/regtest_ana_post_proc (17 of 228) done in 4.47 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 4.58 sec) CH_pbe_mp2.inp -7.566477297 OK ( 4.54 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad-numer (18 of 228) done in 9.11 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-negf li_chain.inp - OK ( 2.26 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-negf (19 of 228) done in 2.26 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 3.12 sec) CH_pbe_mp2.inp -7.494305861 OK ( 4.23 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-double-hybrid-grad (20 of 228) done in 7.35 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 1.34 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.16 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-hirshfeld-3 (21 of 228) done in 2.50 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-negf-fft li_chain_kp.inp - OK ( 3.66 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-negf-fft (22 of 228) done in 3.66 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 1.49 sec) N2_tpss_pade.inp -19.79549239 OK ( 2.42 sec) N2_pade_br89.inp -19.51904404 OK ( 1.60 sec) N2_br89_pade.inp -19.79537031 OK ( 3.39 sec) N2_pade_tpss_stress.inp -501.9698655 OK ( 1.62 sec) N2_tpss_pade_stress.inp -502.6524013 OK ( 2.34 sec) N2_pade_br89_stress.inp -503.2732521 OK ( 1.94 sec) N2_br89_pade_stress.inp -502.5432922 OK ( 3.41 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ec-meta (23 of 228) done in 18.21 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.19 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 5.77 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-corr_dipm (24 of 228) done in 7.96 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 2.49 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 0.51 sec) TMC_prot_reorder.inp 4.776191085 OK ( 0.89 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 0.59 sec) TMC_PT.inp 0.5502905115 OK ( 0.60 sec) TMC_NPT.inp 4.418352709 OK ( 0.63 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 1.01 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 0.94 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 0.74 sec) TMC_sub_box.inp - OK ( 0.94 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 0.55 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 0.56 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/TMC/regtest (25 of 228) done in 10.46 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 1.30 sec) He+-noconstraint.inp -2.050079345 OK ( 0.75 sec) H-noconstraint.inp -0.4573446578 OK ( 0.77 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.68 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.79 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.77 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-hirshfeld (26 of 228) done in 5.77 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 1.27 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 0.99 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 1.25 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 0.89 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 0.85 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 0.81 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.72 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-hirshfeld-2 (27 of 228) done in 6.80 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 0.63 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 0.66 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 0.61 sec) simple_non-ortho_grid_cpu.inp -18.04976254 OK ( 0.59 sec) simple_non-ortho_grid_dgemm.inp -18.05635371 OK ( 0.66 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.77 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.82 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.89 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.80 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.85 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 2.41 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 2.46 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 2.55 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 2.27 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 2.17 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 2.34 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-grid (28 of 228) done in 21.49 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 1.49 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.78 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.85 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 1.00 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.91 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.89 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.91 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.93 sec) H2O-xtb-tc2-1.inp -92.31466108 OK ( 0.87 sec) H2O-xtb-tc2-2.inp -92.31466108 OK ( 0.90 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.81 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.78 sec) h2o_vib.inp 1465.66469 OK ( 1.71 sec) tmol.inp -41.90845661 OK ( 0.86 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-4 (29 of 228) done in 13.70 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.61 sec) h2o_rtp.inp -5.765391523 OK ( 2.92 sec) h2o_emd.inp -5.766214838 OK ( 2.33 sec) si8_wan.inp -14.36325382 OK ( 1.11 sec) si_kp.inp -14.73032999 OK ( 1.60 sec) tmol.inp -41.90845661 OK ( 0.85 sec) ch2o.inp -7.844565703 OK ( 0.70 sec) ch2o_print.inp -7.844565703 OK ( 0.72 sec) ch2o_cube.inp -7.844565703 OK ( 0.78 sec) ch2o_dens.inp -7.844565703 OK ( 1.09 sec) ch2o_loc.inp -13.55045388 OK ( 1.10 sec) ch2o_mos.inp -7.844565703 OK ( 0.87 sec) si_print.inp -14.73032999 OK ( 1.67 sec) si_band.inp -14.73032999 OK ( 1.42 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.70 sec) graphite-stm.inp -7.914032283 OK ( 1.43 sec) si_dos.inp -14.73032999 OK ( 1.43 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-3 (30 of 228) done in 21.34 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 1.92 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.81 sec) H2O-field.inp - OK ( 3.65 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.83 sec) HF-field.inp -5.628133293 OK ( 1.18 sec) HF-field-gopt.inp -5.663678311 OK ( 2.07 sec) HF-field-debug.inp - OK ( 4.29 sec) HF-dfilter-debug.inp - OK ( 3.01 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.42 sec) HF-dfield.inp -5.660522424 OK ( 0.83 sec) HF-dfield-debug.inp - OK ( 2.61 sec) HF-loc-field.inp -5.652863033 OK ( 0.61 sec) HF-loc-field-gopt.inp -5.670046543 OK ( 1.68 sec) HF-loc-field-debug.inp - OK ( 1.50 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-2 (31 of 228) done in 27.43 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 4.53 sec) water_xTB_2.inp 0.186821 OK ( 4.51 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-stda (32 of 228) done in 9.04 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.80 sec) ch2o_t02.inp 1.089157505 OK ( 0.86 sec) ch2o_t03.inp 1.148191818 OK ( 1.24 sec) ch2o_t04.inp 1.098296622 OK ( 2.81 sec) ch2o_t05.inp 22.68436521 OK ( 0.85 sec) ch2o_t06.inp 22.97618887 OK ( 1.30 sec) ch2o_t07.inp 0.9541018349 OK ( 1.18 sec) ch2o_t08.inp 0.963128389 OK ( 3.49 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 1.24 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.63 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 3.14 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-debug (33 of 228) done in 17.55 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 5.15 sec) helium-pbe-4A.inp -5.080595413 OK ( 6.38 sec) helium-pbe-5A.inp -5.082976678 OK ( 5.04 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 6.18 sec) furane-pbe-4A.inp -80.83277823 OK ( 15.72 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pod (34 of 228) done in 38.47 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 4.64 sec) h2o_polar.inp 16.63476914 OK ( 5.02 sec) h2o_pdip.inp 0.9610185618 OK ( 4.05 sec) h2o_periodic.inp 13.97414407 OK ( 5.07 sec) h2o_gga.inp 16.51424715 OK ( 8.81 sec) h2o_gapw.inp 17.06084534 OK ( 5.20 sec) h2o_gapw_xc.inp 17.06560589 OK ( 5.43 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-debug-1 (35 of 228) done in 38.23 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.18 sec) ch2o_geo.inp -7.846529425 OK ( 0.73 sec) ch2o_lsd.inp -7.196501824 OK ( 1.69 sec) ch2o_smear.inp -7.196501824 OK ( 1.59 sec) tmol.inp -41.90845661 OK ( 0.88 sec) h2.inp -1.034582236 OK ( 2.45 sec) h2_kab.inp -0.9981670761 OK ( 2.40 sec) h2o-md.inp -185.1438571 OK ( 4.03 sec) h2o_str.inp -5.765246732 OK ( 2.40 sec) h2o_strsym.inp - OK ( 1.86 sec) h2o-atprop.inp -185.162622 OK ( 4.40 sec) h2o-atprop0.inp -187.4549931 OK ( 1.07 sec) si_geo.inp -14.51194887 OK ( 1.27 sec) si_kp.inp -14.73191413 OK ( 7.65 sec) h2o_dimer.inp -11.54506384 OK ( 1.63 sec) ghost.inp -1.034582219 OK ( 0.80 sec) tcif.inp -27.71649843 OK ( 0.74 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-1 (36 of 228) done in 36.77 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 4.95 sec) bn.inp -50.59995923 OK ( 3.07 sec) BNH2-sheet.inp -13.64184838 OK ( 2.80 sec) FH-chain.strong.inp -98.6388508 OK ( 1.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-strong (37 of 228) done in 12.31 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 1.35 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.56 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.60 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 1.09 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 1.13 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.18 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.05 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.10 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.10 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 1.39 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 1.46 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790137 OK ( 1.10 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 6.43 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 5.87 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 7.71 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 6.77 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 3.76 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-diag (38 of 228) done in 45.65 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 0.91 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 1.23 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 1.91 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 1.71 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 1.13 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 1.11 sec) He2H-mixed-cdft-2.inp -7.903685239 OK ( 1.07 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 0.96 sec) He2H-mixed-cdft-4.inp -6.736747339 OK ( 2.86 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-5 (39 of 228) done in 12.90 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 5.19 sec) h2o_f13.inp -5.768600886 OK ( 5.41 sec) h2o_f14.inp -5.768600886 OK ( 5.59 sec) h2o_f18.inp -5.769593107 OK ( 5.92 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-stda-force (40 of 228) done in 22.10 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.59 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.61 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 2.53 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 2.51 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 2.66 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.56 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.58 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.59 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.55 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.57 sec) he32_only.inp -2.141557593e-05 OK ( 1.97 sec) he32_only_restart.inp -1.437723666e-05 OK ( 1.75 sec) water-in-helium.inp 0.001071754682 OK ( 1.83 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.66 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.62 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.10 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 1.01 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Pimd/regtest-1 (41 of 228) done in 22.71 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.65 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.66 sec) w512_pint_nose.inp 9.578071153 OK ( 1.40 sec) w512_pint_gle.inp -3.5646497 OK ( 1.46 sec) w512_pint_pile.inp 3.107998057 OK ( 1.98 sec) w512_pint_piglet.inp 218.9911465 OK ( 3.98 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 2.30 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 2.66 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 3.22 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.73 sec) he32_density.inp -2.141557593e-05 OK ( 2.03 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.63 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.57 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.66 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.69 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 1.66 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Pimd/regtest-2 (42 of 228) done in 25.27 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 26.29 sec) ice.inp -46.30708081 OK ( 5.33 sec) ice2.inp -46.30708081 OK ( 6.87 sec) Ru_geo.inp -7.012454813 OK ( 6.79 sec) ef_stress1.inp - OK ( 5.48 sec) ef_stress2.inp - OK ( 2.05 sec) ef_stress3.inp - OK ( 8.11 sec) ef_stress4.inp - OK ( 2.88 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/xTB/regtest-5 (43 of 228) done in 63.80 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 1.56 sec) base2.inp -4.08612338 OK ( 2.60 sec) base3.inp -4.085204604 OK ( 3.31 sec) str1.inp -4.086129009 OK ( 3.65 sec) str2.inp -32.67545045 OK ( 6.99 sec) str3.inp -4.085216098 OK ( 5.83 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-scc-2 (44 of 228) done in 23.95 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-kg H2_MD.inp -3.154884545 OK ( 5.27 sec) H2_MD-2.inp -3.154887167 OK ( 4.24 sec) H2_MD-3.inp -2.128219655 OK ( 3.20 sec) H2-libxc.inp -3.045353064 OK ( 0.82 sec) H2-libxc-ot.inp -3.045353064 OK ( 1.64 sec) H2-libxc-diag.inp -3.045353064 OK ( 1.08 sec) geo-phase-1.inp -2.229629927 OK ( 6.56 sec) geo-phase-2.inp - OK ( 0.55 sec) H2_KG-1.inp -3.085715087 OK ( 0.83 sec) H2_KG-2.inp -3.22699819 OK ( 1.90 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 1.08 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 1.03 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 1.17 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 1.10 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 1.01 sec) H2_H2O_ks.inp -18.13022962 OK ( 1.26 sec) H2_H2O_lsks.inp -18.13022586 OK ( 1.32 sec) H2-none.inp -3.359680392 OK ( 1.38 sec) H2_H2O-vdW.inp -18.14900339 OK ( 1.06 sec) H2_H2O-lri.inp 0.00011458 OK ( 2.97 sec) H2_H2O-kglri.inp -18.31574306 OK ( 3.01 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-kg (45 of 228) done in 42.48 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 1.49 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 2.05 sec) H2O-field.inp -15.9032015 OK ( 0.81 sec) H2O-field-lsd.inp -15.92914916 OK ( 0.95 sec) HF-field.inp -24.70767796 OK ( 2.44 sec) HF-field-gopt.inp -24.70292863 OK ( 6.29 sec) HF-field-debug.inp - OK ( 10.27 sec) HF-dfilter-debug.inp - OK ( 7.03 sec) HF-dfield-gopt.inp -24.70417206 OK ( 4.82 sec) HF-dfield.inp -24.7040434 OK ( 2.74 sec) HF-dfield-debug.inp - OK ( 6.47 sec) HF-loc-field.inp -24.70412191 OK ( 2.60 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 6.29 sec) HF-loc-field-debug.inp - OK ( 6.03 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-p-efield (46 of 228) done in 60.29 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 2.40 sec) h2o-2.inp -75.93978939 OK ( 2.31 sec) h2o-3.inp -75.94409355 OK ( 6.33 sec) h2o-4.inp -75.95928404 OK ( 6.56 sec) h2o-5.inp -75.51398967 OK ( 5.61 sec) Hg_rel.inp -19596.66536 OK ( 8.84 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rel (47 of 228) done in 32.04 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 2.49 sec) hcn_ts_r.inp 0.0841824076 OK ( 2.60 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 2.40 sec) hcn_ts_fix_e.inp -0.0641024028 OK ( 4.75 sec) hcn_ts_fix_x.inp 1.22 OK ( 4.92 sec) hcn_ts_fix_y.inp -0.0003 OK ( 5.05 sec) hcn_ts_fix_z.inp - OK ( 4.98 sec) hcn_md.inp -16.50121472 OK ( 3.33 sec) hcn_meta_coord.inp -16.65113632 OK ( 3.76 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 3.72 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 3.75 sec) H2O_meta_pop.inp -17.15519749 OK ( 2.98 sec) H2O_meta_langevin.inp -17.16840572 OK ( 3.74 sec) Au13ico_mtd.inp -433.3235579 OK ( 4.33 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 3.24 sec) Au12_rmsd_A_mtd.inp -397.7760692 OK ( 3.20 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-2-3 (48 of 228) done in 59.22 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.68 sec) ch2o-2.inp -5.750873689 OK ( 0.57 sec) ch2o-3.inp -5.754630608 OK ( 0.77 sec) H+.inp 0.2349995295 OK ( 0.72 sec) ch2o-4.inp -5.750873698 OK ( 0.71 sec) ch2o-5.inp -5.754630634 OK ( 1.28 sec) ch2o.inp -5.750873918 OK ( 0.58 sec) ch2o-r.inp -5.750873918 OK ( 0.58 sec) ch2o-p.inp -5.750873918 OK ( 0.60 sec) co.inp -5.049808951 OK ( 0.56 sec) h2o-1.inp -130.5570116 OK ( 1.49 sec) h2o-2.inp -130.5467146 OK ( 1.29 sec) h2o-3.inp -130.5313545 OK ( 1.40 sec) h2o-4.inp -130.557012 OK ( 1.52 sec) h2o.inp -130.4137813 OK ( 0.96 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.69 sec) ch2o-ot1.inp -5.758177607 OK ( 0.69 sec) ch2o-ot2.inp -5.603009758 OK ( 0.64 sec) ch2o-ot3.inp -5.742387139 OK ( 0.63 sec) ch2o-ot4.inp -5.714822833 OK ( 0.65 sec) ch2o-ot6.inp -5.725190226 OK ( 0.59 sec) h2o-5.inp -130.5570116 OK ( 1.63 sec) test-lsd.inp -5.758787025 OK ( 1.11 sec) fa_atprop.inp -5.754630732 OK ( 0.67 sec) fa2_atprop.inp -5.750873918 OK ( 0.55 sec) h2o_atprop.inp -130.5560941 OK ( 3.35 sec) h2o_md.inp -130.4351152 OK ( 2.41 sec) h2o_emd.inp -4.065227542 OK ( 2.05 sec) h2o_rtp.inp -4.065528557 OK ( 1.20 sec) c2h2_emd_mix.inp -3.915844418 OK ( 2.33 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.58 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 1.54 sec) h2o_disp1.inp -130.4137813 OK ( 1.14 sec) h2o_disp2.inp -130.7583561 OK ( 1.05 sec) h2o_disp3.inp -130.7654298 OK ( 2.49 sec) h2o-6.inp -131.2533725 OK ( 2.54 sec) h2o-7.inp -131.2653676 OK ( 3.27 sec) h2o-atprop1.inp -130.7776363 OK ( 3.11 sec) h2o-atprop2.inp -131.6809955 OK ( 3.23 sec) h2o-atprop3.inp -131.3346589 OK ( 2.42 sec) c_kp1.inp -13.76936385 OK ( 1.28 sec) c_kp2.inp -13.76786046 OK ( 1.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-scc (49 of 228) done in 59.05 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.92 sec) H2O-6.inp -17.14603642 OK ( 0.66 sec) H2-geo-1.inp -0.5853180852 OK ( 0.74 sec) H2-geo-2.inp -1.123652437 OK ( 1.24 sec) H2-geo-3.inp -1.123645498 OK ( 1.16 sec) H2-geo-4.inp -1.091085736 OK ( 2.39 sec) H2-geo-5.inp -1.151548651 OK ( 5.82 sec) Cu.inp -64.51883503 OK ( 0.89 sec) H2O-debug-1.inp -8.120845918 OK ( 1.33 sec) H2O-debug-2.inp -16.00183627 OK ( 1.09 sec) H2O-debug-3.inp -15.74262975 OK ( 0.90 sec) H2O-debug-4.inp -15.74262975 OK ( 1.00 sec) H2O-debug-5.inp -0.5351298661 OK ( 2.71 sec) H2O-debug-6.inp -0.5351259941 OK ( 4.43 sec) H2O-debug-7.inp -34.0112205 OK ( 4.06 sec) H2O-debug-8.inp -0.4829712308 OK ( 2.81 sec) C2H4-meta.inp -14.34735861 OK ( 0.94 sec) test-pdb.inp -115.7799696 OK ( 1.60 sec) H2O+SC.inp - OK ( 1.22 sec) spin_restraint.inp -4.638688025 OK ( 1.81 sec) H2O-meta_g.inp -17.16168354 OK ( 2.19 sec) H2O-meta_hydro.inp -77.65379786 OK ( 1.74 sec) H2O-7.inp -17.14737299 OK ( 1.12 sec) H2O_wavelet_free.inp -16.59417145 OK ( 0.97 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.96 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.92 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.79 sec) H2O-8.inp -16.99998002 OK ( 0.87 sec) H2O-9.inp -17.16151289 OK ( 2.47 sec) H.inp -0.4034550831 OK ( 0.88 sec) basis_none_1.inp -17.10569679 OK ( 2.41 sec) basis_none_2.inp -17.11076727 OK ( 1.83 sec) cell-1.inp -21.04955836 OK ( 0.86 sec) cell-2.inp -21.04965587 OK ( 0.89 sec) He3_multi_ddapc.inp -7.334966945 OK ( 1.14 sec) N.inp -9.66927782 OK ( 0.73 sec) N_notfixedMM.inp -9.660800479 OK ( 0.76 sec) h2o-otdiag.inp -17.09951347 OK ( 1.92 sec) h2o-diag.inp -16.10105776 OK ( 0.65 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.88 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 1.89 sec) H2O-extpot.inp -17.14000272 OK ( 1.85 sec) H-extpot.inp 0.3675831492 OK ( 0.91 sec) H2O-analytic_vee.inp -17.16508983 OK ( 2.50 sec) H2O-read_cube.inp -17.16506959 OK ( 1.74 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.66 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.14 sec) H2O-gapw.inp -17.13880432 OK ( 1.10 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-4 (50 of 228) done in 75.51 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 2.38 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 2.01 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 1.15 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 1.37 sec) H2O-ls-rtp.inp -17.08907733 OK ( 1.88 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 0.87 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 1.03 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 2.20 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 1.14 sec) emd-KG.inp -18.11820169 OK ( 1.53 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 1.56 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 1.42 sec) H2O-ls-emd-mixing.inp -17.08894043 OK ( 3.78 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 18.62 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ls-rtp (51 of 228) done in 40.95 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/ATOM/regtest-pseudo C-HF-q4.inp 7.454122793 OK ( 4.63 sec) C-HF-q4-semi.inp 7.453233077 OK ( 3.33 sec) C-rsPBE-q4-semi.inp 7.373875931 OK ( 3.31 sec) C-rsPBE-q4-num.inp 7.373875972 OK ( 1.63 sec) C-rsPBE-q4-num-herm.inp 7.373875962 OK ( 1.48 sec) H-B3LYP-q1.inp 2.542862907 OK ( 4.14 sec) O-B97-q6.inp 30.48191879 OK ( 3.91 sec) O-PBE0-q6.inp 2038.860246 OK ( 2.64 sec) O_KG.inp 0.0938571653 OK ( 0.49 sec) C_nlcc_1.inp -6.84135038 OK ( 0.54 sec) C_nlcc_2.inp -6.886838337 OK ( 0.60 sec) C_nlcc_3.inp 21.52403636 OK ( 2.86 sec) C_nlcc_4.inp 1463.240546 OK ( 8.68 sec) upf1.inp -5.352864658 OK ( 0.67 sec) upf2.inp -5.36388612 OK ( 0.65 sec) ecp1.inp -5.362932802 OK ( 0.50 sec) ecp2.inp -5.362932802 OK ( 0.51 sec) ecp3.inp -14.88276637 OK ( 0.53 sec) C_basis1.inp -37.74772165 OK ( 0.53 sec) C_basis2.inp -37.72883537 OK ( 0.49 sec) C_basis3.inp -13.92378274 OK ( 0.56 sec) C_grb.inp -5.360945665 OK ( 0.63 sec) C_grb2.inp -5.360945665 OK ( 0.63 sec) Li_NLCC.inp 0.5527955347 OK ( 1.16 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/ATOM/regtest-pseudo (52 of 228) done in 45.12 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 23.14 sec) tyrosine_NVT.inp -481.7160599 OK ( 5.45 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/SE/regtest-force-mixing (53 of 228) done in 28.60 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.68 sec) si8_broy_stm.inp -30.92831595 OK ( 1.41 sec) si8_broy_wc.inp 1902.345832 OK ( 1.24 sec) si8_broy_wc_crazy.inp 149.4749286 OK ( 1.61 sec) si8_broy_wc_crazy_ene.inp 154.1072049 OK ( 1.79 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 1.37 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 1.67 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 1.36 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 2.01 sec) si8_broy_std_md.inp -31.06548771 OK ( 2.44 sec) si8_broy_dav_md.inp -31.07283551 OK ( 2.53 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 2.39 sec) si8_broy_ch.inp -30.95911274 OK ( 1.95 sec) mao_1.inp -34.30168602 OK ( 4.65 sec) mao_2.inp -34.30168602 OK ( 4.66 sec) mao_3.inp -34.30168602 OK ( 4.84 sec) mao_4.inp -16.76483187 OK ( 4.99 sec) mao_5.inp -17.15424637 OK ( 1.90 sec) local_energy.inp -34.30165996 OK ( 2.12 sec) local_stress.inp -31.06560243 OK ( 3.70 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-8 (54 of 228) done in 49.31 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 1.12 sec) H2O_pao_exp.inp -17.20270083 OK ( 5.85 sec) H2O_pao_fock.inp -17.20270081 OK ( 13.13 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 30.78 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.83 sec) H2O_pao_gth.inp -17.20268475 OK ( 13.51 sec) H2O_pao_equi.inp -17.20270084 OK ( 6.09 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.91 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 11.39 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 2.75 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 4.07 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 11.27 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.86 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 2.92 sec) H2O_ref2.inp -17.20282238 OK ( 1.24 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.17 sec) H2O_pao_check_grad.inp - OK ( 7.59 sec) H2O_pao_mixing.inp -17.20469795 OK ( 7.11 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.36 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pao-2 (55 of 228) done in 124.95 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 6.66 sec) Ar_mixed_planar.inp -21.07446762 OK ( 5.76 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.51 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 4.78 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806 OK ( 12.67 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-1-3 (56 of 228) done in 31.37 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 1.28 sec) H2O-rks-otcg.inp 0.008104246205 OK ( 1.66 sec) H2O-uks-diag.inp 0.007082609769 OK ( 1.20 sec) H2O-uks-otcg.inp 0.00708256745 OK ( 1.99 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 1.35 sec) H2O-rks-otcg-mulliken.inp 0.04016161492 OK ( 3.31 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 1.49 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 5.46 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 1.04 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.76 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 1.18 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 1.29 sec) H2O-rks-u_ramping.inp 0.04016157907 OK ( 3.36 sec) H2O-uks-u_ramping.inp 0.04016672561 OK ( 5.03 sec) H2O-rks-u_ramping_reset.inp 0.04016030374 OK ( 4.44 sec) H2O-uks-u_ramping_reset.inp 0.04016518519 OK ( 6.41 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-plus_u (57 of 228) done in 41.24 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 12.11 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 13.91 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 7.23 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-2-2 (58 of 228) done in 33.25 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 1.95 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 2.01 sec) H2O-vg.inp -17.17816523 OK ( 2.05 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 2.07 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-4 (59 of 228) done in 8.07 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.66 sec) C2H4.inp -13.40449179 OK ( 1.27 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 1.58 sec) He2_ddapc_constraint-2.inp -45.93907864 OK ( 1.59 sec) He2_ddapc_constraint-3.inp -6.837364081 OK ( 1.80 sec) He2_none.inp -5.143076556 OK ( 1.13 sec) He2_none_full_all.inp -5.146334194 OK ( 1.86 sec) He2_none_full_single.inp -5.146352965 OK ( 1.47 sec) He2_none_full_inverse.inp -5.146353215 OK ( 1.64 sec) He2_lumos.inp - OK ( 4.63 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 0.99 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 1.41 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 2.23 sec) H2O-geo-pdos.inp -17.11090886 OK ( 1.92 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 3.19 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 3.70 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 3.06 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 2.47 sec) sic_ddapc_rt.inp -13.49756236 OK ( 1.10 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 1.76 sec) H2-BECKE-MD.inp -1.223433532 OK ( 4.38 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 2.52 sec) sic_energy.inp -16.68885651 OK ( 0.75 sec) C2H4-elf.inp -13.40989428 OK ( 1.00 sec) He_a_xyz.inp -2.798929716 OK ( 0.67 sec) He_a_xz.inp -2.798927851 OK ( 0.63 sec) He_a_yz.inp -2.798927851 OK ( 0.64 sec) He_a_xy.inp -2.798927851 OK ( 0.63 sec) He_a_x.inp -2.798929886 OK ( 0.67 sec) He_a_y.inp -2.798929886 OK ( 0.61 sec) He_a_z.inp -2.798929886 OK ( 0.60 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 1.90 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 1.82 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot (60 of 228) done in 56.29 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.18 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.13 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.20 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.54 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.56 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.19 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.27 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.23 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.52 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.62 sec) uo2_nvt.inp -14.81239534 OK ( 0.63 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.82 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.57 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.80 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.81 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.80 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.21 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.25 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.30 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.23 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.26 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.38 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.58 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.20 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.23 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.23 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.39 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.27 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.39 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.48 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.42 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.39 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.43 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.44 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.43 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.33 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.36 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.56 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.57 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.10 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 3.87 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 1.87 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 1.83 sec) UO2-4x4x4-core-forces.inp - OK ( 0.97 sec) UO2-4x4x4-core-shell-debug.inp 2.210024e-06 OK ( 1.13 sec) UO2-4x4x4-shell-forces.inp - OK ( 0.92 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.05 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.58 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.65 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.58 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.62 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.64 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.56 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-7-1 (61 of 228) done in 69.23 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.70 sec) H+.TI.inp 0.01842623371 OK ( 0.69 sec) He2H-.inp -0.6421958419 OK ( 0.69 sec) H+-bloechl.inp 0.01842328533 OK ( 0.62 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.84 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.66 sec) H2O-bloechl.inp -17.15579834 OK ( 1.47 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.58 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 1.80 sec) CN.inp 0.751382 OK ( 0.70 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.26 sec) 2H2O_bsse.inp -0.000221 OK ( 1.30 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.97 sec) 3H2O_bsse.inp -1.271011 OK ( 1.92 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.88 sec) OH-H2O-bsse.inp -0.112213 OK ( 3.22 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.07 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.87 sec) H2O-ref-1.inp -17.14023455 OK ( 0.96 sec) H2O-ref-2.inp -17.14023456 OK ( 0.80 sec) H2O-ata.inp -17.14619639 OK ( 0.99 sec) CN-lowdin.inp 1 OK ( 0.74 sec) H-ROKS.inp -0.4743734409 OK ( 0.93 sec) N-ROKS.inp -9.728618982 OK ( 0.91 sec) O2-ROKS.inp -31.8628925 OK ( 1.81 sec) H+solv1.inp -0.1046040392 OK ( 1.55 sec) H2O-solv.inp -14.76967242 OK ( 1.51 sec) H2O-solv2.inp -14.76967242 OK ( 1.53 sec) H2O-xc_none.inp -13.34544294 OK ( 1.36 sec) dynamics.inp -15.53408184 OK ( 0.82 sec) CH3OH.inp - OK ( 0.81 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.12 sec) rsgrid-dist-3.inp -16.47649111 OK ( 1.76 sec) dynamics-2.inp -17.19699428 OK ( 1.39 sec) ghost_overlap.inp -17.10554013 OK ( 1.15 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.06 sec) NO2-mulliken.inp 1 OK ( 1.38 sec) NO2-lowdin.inp 1 OK ( 1.29 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.84 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 2.47 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 9.96 sec) CeO2.inp -64.41562845 OK ( 1.21 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-3 (62 of 228) done in 60.60 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 14.53 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 9.75 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 5.70 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 6.21 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-2-1 (63 of 228) done in 36.18 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 3.02 sec) wfn_mix_1.inp -16.04727679 OK ( 1.73 sec) wfn_mix_2.inp -17.19408423 OK ( 5.10 sec) wfn_mix_3.inp -17.19408423 OK ( 2.85 sec) wfn_mix_4.inp -17.19408423 OK ( 2.86 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 4.25 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 2.05 sec) wfn_mix_loc-2.inp - OK ( 2.20 sec) wfn_mix_loc-3.inp - OK ( 2.21 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 4.34 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 1.31 sec) H2O_excit_emd.inp -16.6780673 OK ( 3.30 sec) H2O-delta-01.inp -16.81088193 OK ( 3.81 sec) H2O-delta-02.inp -17.17819891 OK ( 2.20 sec) H2O-delta-03.inp -16.81088186 OK ( 3.94 sec) H2O-delta-04.inp -17.17819855 OK ( 2.29 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 1.64 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-3 (64 of 228) done in 49.09 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.057 OK ( 3.05 sec) O2-UKS-NMR-2.inp 681.439 OK ( 3.42 sec) O2-UKS-NMR-3.inp 681.335 OK ( 3.10 sec) O2-UKS-NMR-4.inp 714.19 OK ( 1.61 sec) O2-UKS-NMR-5.inp 681.472 OK ( 3.44 sec) O2-UKS-NMR-6.inp 681.439 OK ( 3.41 sec) O2-UKS-NMR-7.inp 681.084 OK ( 3.40 sec) O2-UKS-NMR-8.inp 681.439 OK ( 3.38 sec) O2-UKS-NMR-9.inp 681.319 OK ( 3.15 sec) O2-UKS-NMR-10.inp 681.278 OK ( 3.34 sec) O2-UKS-NMR-11.inp 681.472 OK ( 3.33 sec) O2-UKS-NMR-12.inp 683.862 OK ( 3.33 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-uks-1 (65 of 228) done in 37.96 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.71 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 6.66 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.92 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 0.89 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 1.38 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.81 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.86 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.86 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.88 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.84 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.73 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.97 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.88 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.15 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 1.11 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 2.14 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.92 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 1.28 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 1.21 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.65 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.74 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 6.36 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 8.30 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 0.84 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-1 (66 of 228) done in 44.07 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 1.03 sec) H2_pao_exp.inp -1.16092089 OK ( 8.29 sec) H2_pao_fock.inp -1.160920879 OK ( 7.97 sec) H2_pao_rotinv.inp -1.160920882 OK ( 2.39 sec) H2_pao_gth.inp -1.160920854 OK ( 4.93 sec) H2_pao_equi.inp -1.16092089 OK ( 8.49 sec) H2_pao_MD.inp -1.160856221 OK ( 2.96 sec) H2_pao_exp_checkgrad.inp - OK ( 1.49 sec) H2_pao_fock_checkgrad.inp - OK ( 2.68 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.70 sec) H2_pao_gth_checkgrad.inp - OK ( 4.74 sec) H2_pao_equi_checkgrad.inp - OK ( 1.65 sec) H2_pao_fock_checkforces.inp - OK ( 2.15 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.09 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 1.16 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pao-1 (67 of 228) done in 53.69 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.52 sec) O2.inp -23.35034419 OK ( 1.95 sec) H2O-3.inp -23.37414918 OK ( 5.13 sec) N3-rp_colvar.inp -270.2156344 OK ( 4.34 sec) Periclase.inp -44.9984819 OK ( 2.27 sec) Periclase_2.inp -42.82308228 OK ( 4.32 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.13 sec) LM-KSDO.inp -5270.281693 OK ( 2.64 sec) LM-KSDO-D.inp -5270.377102 OK ( 3.80 sec) SiO2.inp -2190.754867 OK ( 4.84 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-3-2 (68 of 228) done in 31.93 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 1.02 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.97 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.51 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.59 sec) water_massive.inp -6.436711303 OK ( 1.14 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.95 sec) acn-3.inp - OK ( 1.00 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.61 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.64 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.62 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.58 sec) ethene_colv3.inp 0.004442206606 OK ( 0.82 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.67 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.75 sec) test_pair.inp -0.138093944 OK ( 0.55 sec) test_ub1.inp 3.217393655 OK ( 0.53 sec) test_ub2.inp 2.58076086 OK ( 0.50 sec) mfi.inp 0.4338551681 OK ( 1.08 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.92 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.85 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.91 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.60 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.58 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.68 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.67 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.92 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.94 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 1.01 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 1.01 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 1.03 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.92 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 0.94 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.85 sec) interface.inp -0.5822429949 OK ( 0.59 sec) interface-2.inp - OK ( 0.55 sec) mfi_geo.inp 0.1229559807 OK ( 0.95 sec) mfi_geo2.inp 0.0119785072 OK ( 1.44 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.41 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.76 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.74 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.80 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.77 sec) argon_opt_cell.inp -0.1961398471 OK ( 3.53 sec) argon_opt_cell_ks.inp -0.1951727017 OK ( 3.21 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.92 sec) Si_tersoff.inp -4.927865245 OK ( 1.26 sec) nptf_ortho.inp -1.680093647 OK ( 0.75 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.74 sec) bonded-1.inp 0.00163326996 OK ( 0.56 sec) bonded-2.inp -0.3217066708 OK ( 0.57 sec) ch4legendre.inp 0.0003377303299 OK ( 0.50 sec) bonded-3.inp 0.00168535489 OK ( 0.59 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-12 (69 of 228) done in 47.00 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.46 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.49 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 1.50 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.43 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 1.53 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 2.24 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 2.23 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 2.06 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 1.96 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 2.15 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 2.12 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 2.30 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 2.26 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 2.13 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 2.35 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 7.84 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 4.79 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 2.31 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 2.28 sec) si8-smearing-rtp-dens.inp -32.38438018 OK ( 6.79 sec) si8-smearing-rtp-dens-pulse-1.inp -30.86382482 OK ( 6.86 sec) H2O-dens-restart.inp -17.17842705 OK ( 0.88 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.15 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.19 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.33 sec) si8-smearing-rtp-dens-restart.inp -32.37909123 OK ( 3.36 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-5 (70 of 228) done in 68.00 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 0.68 sec) CO_xastphh.inp -100.2517107 OK ( 0.77 sec) CO_xastphh_r.inp -90.51322995 OK ( 1.02 sec) CO_xastpfh.inp -79.09997117 OK ( 1.19 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 6.03 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 2.08 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 2.16 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 1.83 sec) c8_broy_gapw_all.inp -303.719427 OK ( 0.96 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 1.90 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 1.83 sec) CO_xastpflex.inp -104.7756481 OK ( 3.01 sec) CO_xastpflex_c0.3l0.7.inp -96.35062005 OK ( 1.02 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 0.97 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gapw-1 (71 of 228) done in 25.45 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.48 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.46 sec) 1He_PBE0.inp -2.894541926 OK ( 0.50 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.51 sec) 3He_PBE.inp -1.898978065 OK ( 0.48 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.48 sec) 3He_PBE0.inp -1.898189559 OK ( 0.51 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.50 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.50 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.49 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.50 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.48 sec) 1H2_PBE.inp -1.158884432 OK ( 5.27 sec) 3H2_PBE.inp -0.7952706724 OK ( 8.82 sec) 1H2_PBEsol.inp -1.140600615 OK ( 5.51 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 9.08 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-xc (72 of 228) done in 34.54 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 1.85 sec) almo-no-deloc.inp -137.5573048 OK ( 1.69 sec) s-almo-no-deloc.inp -376.1008303 OK ( 2.03 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 2.06 sec) FH-chain.inp -98.10832 OK ( 2.38 sec) ion-pair.inp -115.0062796 OK ( 13.24 sec) LiF.inp -127.5393195 OK ( 3.61 sec) zero-electron-frag.inp -98.72860526 OK ( 3.39 sec) matrix-iterate.inp -127.3791245 OK ( 4.14 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-2 (73 of 228) done in 34.40 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109 OK ( 3.37 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 3.48 sec) c2h2-gpw-off.inp -12.47387109 OK ( 3.41 sec) c2h2-gpw-off.inp 0.261219 OK ( 3.33 sec) c2h2-gpw-reduce.inp -12.47387109 OK ( 3.50 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 3.34 sec) c2h2-gpw-restore.inp -12.47387109 OK ( 3.32 sec) c2h2-gpw-restore.inp 0.261219 OK ( 3.36 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-lvlshift (74 of 228) done in 27.10 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.93 sec) mol.inp -71.38319575 OK ( 5.58 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.64 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.69 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.51 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.56 sec) water_3_fdbg.inp -348.9415046 OK ( 1.77 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 1.64 sec) water_3_full.inp -12.81907199 OK ( 1.01 sec) water_3_full_num.inp -12.81907197 OK ( 1.06 sec) water_3_NOwalls.inp -12.79070273 OK ( 3.06 sec) water_3_walls.inp -12.77641355 OK ( 2.95 sec) water_3_walls_q.inp -12.78669775 OK ( 2.94 sec) zwitt.inp -33.63388758 OK ( 2.65 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 3.12 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 2.97 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 3.42 sec) mol_sph_cut.inp -70.70969683 OK ( 2.78 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/SE/regtest (75 of 228) done in 38.27 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 1.73 sec) ZrF2-PM6.inp -986.0593459 OK ( 0.93 sec) Hg_cat.inp -17.608732 OK ( 0.62 sec) Hg_dicat.inp 679.8632992 OK ( 0.54 sec) Hg_dicat2.inp 679.8632992 OK ( 0.52 sec) Hg_dicat3.inp 679.8632992 OK ( 0.50 sec) Fe2.inp -841.181107 OK ( 0.77 sec) FeC.inp -545.0581636 OK ( 0.80 sec) FeH_1cat.inp -427.8308881 OK ( 0.80 sec) FeH_7cat.inp -144.3256927 OK ( 0.71 sec) FeH_8cat.inp -46.77363825 OK ( 0.80 sec) FeH_9cat.inp 11798.83944 OK ( 0.50 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.76 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 1.83 sec) CH3Cl2.inp -675.2459016 OK ( 1.27 sec) c2h5cl.inp -567.9566287 OK ( 14.76 sec) sio2.inp -655.2614716 OK ( 2.97 sec) stp1.inp -1789.847133 OK ( 0.61 sec) stp2.inp -1866.81 OK ( 0.63 sec) stp3.inp -1830.577374 OK ( 0.65 sec) stp4.inp -1855.59206 OK ( 0.65 sec) stp6.inp -1789.847133 OK ( 0.59 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 1.85 sec) zn_1w_debug.inp -329.2945494 OK ( 7.31 sec) H2O-32.inp -10178.11028 OK ( 1.83 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.71 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.61 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.57 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-2-2 (76 of 228) done in 48.51 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/MC/regtest MC_QS.inp -51.34794469 OK ( 1.08 sec) MC_QS_restart.inp -51.34909 OK ( 1.26 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.82 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.71 sec) GEMC_swap_box1.inp 0.558722 OK ( 2.75 sec) canonical.inp 0.55333815 OK ( 0.60 sec) canonical_bias.inp 0.38566238 OK ( 0.71 sec) virial.inp -723.498 OK ( 0.91 sec) hmc.inp -2.49775342 OK ( 7.31 sec) MC_QS_cluster.inp -123.5071437 OK ( 10.47 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/MC/regtest (77 of 228) done in 28.62 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 1.66 sec) ch4-gapw-2.inp 333.015 OK ( 1.12 sec) ch4-gapw-3.inp 333.051 OK ( 1.69 sec) ch4-gapw-4.inp 333.493 OK ( 1.66 sec) ch4-gapw-5.inp 290.901 OK ( 1.21 sec) no-gapw-1.inp 1586.44 OK ( 3.12 sec) no-gapw-2.inp 13170.6 OK ( 1.38 sec) no-gapw-3.inp 13191.1 OK ( 1.77 sec) no-gapw-4.inp 320.771 OK ( 2.79 sec) no-gapw-5.inp 16350.1 OK ( 1.24 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 1.65 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 1.70 sec) no-gapw-1-distributed.inp 1634.62 OK ( 3.20 sec) no-gapw-1-replicated.inp 1634.62 OK ( 3.23 sec) w2_qmmm-1.inp 229.358 OK ( 1.64 sec) w2_qmmm-2.inp 230.058 OK ( 1.42 sec) w2_qmmm-3.inp 230.14 OK ( 1.19 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 0.99 sec) no-gapw-gpw-1.inp 1618.59 OK ( 1.12 sec) h2-gapw-1.inp 23.6339 OK ( 0.75 sec) ch3m-gapw-1.inp 424.976 OK ( 1.46 sec) ch3p-gapw-1.inp 692.084 OK ( 1.46 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-6 (78 of 228) done in 37.45 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 4.94 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 7.41 sec) almo-md-no-aspc.inp -136.4734843 OK ( 3.00 sec) xalmo-scf-md.inp -136.7055993 OK ( 5.39 sec) almo-md.inp -136.6225825 OK ( 3.22 sec) almo-md-wannier.inp -136.473479 OK ( 2.45 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-md (79 of 228) done in 26.41 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 2.43 sec) argon06.inp -85.18920857 OK ( 1.56 sec) argon07.inp -85.02497818 OK ( 2.52 sec) argon08.inp -85.02306261 OK ( 2.51 sec) argon09.inp -85.02787776 OK ( 1.73 sec) argon10.inp -85.0278647 OK ( 1.80 sec) argon11.inp -84.67837137 OK ( 2.64 sec) argon12.inp -84.67843112 OK ( 3.18 sec) argon13.inp -84.81673426 OK ( 2.12 sec) argon14.inp -84.69943318 OK ( 1.56 sec) argon-beef.inp -42.46387625 OK ( 3.93 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.70 sec) dftd3bj_t2.inp -0.0589735622 OK ( 1.22 sec) dftd3bj_t3.inp -0.001124240038 OK ( 2.62 sec) dftd3bj_t4.inp -84.29833903 OK ( 1.95 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dft-vdw-corr-3 (80 of 228) done in 32.46 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.81 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 2.61 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.17 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 0.99 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 0.96 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.46 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.12 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.26 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.65 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.70 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.61 sec) multipole_ch_dip.dbg_st.inp 1.3963e-08 OK ( 1.24 sec) multipole_ch_dip_qu.dbg_st.inp 3.6253e-08 OK ( 0.90 sec) multipole_ch_qu.dbg_st.inp 5.1385e-08 OK ( 0.85 sec) multipole_charge.dbg_st.inp 1.737e-09 OK ( 0.59 sec) multipole_dip_qu.dbg_st.inp 3.2576e-08 OK ( 0.89 sec) multipole_dipole.dbg_st.inp 1.0655e-08 OK ( 1.19 sec) multipole_quadrupole.dbg_st.inp 5.7912e-08 OK ( 1.29 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.13 sec) water_charge_array.inp -0.0003964367484 OK ( 1.11 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.89 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 1.02 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 1.26 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.23 sec) argon_atprop.inp -0.2112299639 OK ( 1.28 sec) water_atprop_spme.inp 0.003747604587 OK ( 1.45 sec) water_atprop_pme.inp 0.003755557608 OK ( 2.59 sec) water_atprop_ewald.inp 0.003756647045 OK ( 1.02 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-1-4 (81 of 228) done in 34.28 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.74 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.71 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 1.02 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 0.98 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.63 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 0.87 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 1.05 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 1.90 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.77 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 1.70 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 0.98 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 2.42 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 1.95 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.6440842 OK ( 1.18 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.79 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.76 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 1.09 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.14 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.61 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 0.86 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.93 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 1.46 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.68 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 1.15 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.18739527 OK ( 0.91 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 1.28 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739586 OK ( 1.15 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739582 OK ( 0.92 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.84 sec) cell_sym_cubic.inp -129.1224791 OK ( 1.38 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 1.51 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 1.58 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 1.58 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 1.49 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.34 sec) cell_sym_none.inp -129.2863703 OK ( 1.41 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 1.47 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.20 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 1.25 sec) cell_sym_tetragonal_ac.inp -129.2219503 OK ( 1.44 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.29 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 1.35 sec) cell_sym_triclinic.inp -129.2863703 OK ( 1.47 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.31 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.74 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.28 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-opt (82 of 228) done in 55.55 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599524 OK ( 3.71 sec) 2H2O_dpa_2.inp -34.38594656 OK ( 3.54 sec) 2H2O_dpa_3.inp -34.38555837 OK ( 3.76 sec) 2H2O_dpa_4.inp -34.32111652 OK ( 3.04 sec) 2H2O_dpa_5.inp -34.38555826 OK ( 5.00 sec) 2H2O_dpa_6.inp -34.32111645 OK ( 4.65 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-lrigpw-2 (83 of 228) done in 23.69 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 3.31 sec) Al2O3.inp -202.4557038 OK ( 1.72 sec) gly_noangvel.inp -49.65419017 OK ( 2.59 sec) Co_complex.inp -134.129934 OK ( 1.08 sec) N3_rp_md.inp -270.16556 OK ( 4.94 sec) N3_dp_md.inp -270.1656937 OK ( 4.44 sec) N3_rp_dp_md.inp -270.165613 OK ( 4.94 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-3-4 (84 of 228) done in 23.02 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.57 sec) c2h4.inp -311.7837339 OK ( 0.55 sec) ch2o.inp -475.5869878 OK ( 0.58 sec) ch4.inp -180.0547149 OK ( 0.56 sec) ch4-restart.inp -180.0547149 OK ( 0.52 sec) h2o.inp -348.5620132 OK ( 0.67 sec) h2o_lsd.inp -348.5620132 OK ( 0.72 sec) h2op.inp -325.3545797 OK ( 0.55 sec) hcn.inp -346.4968612 OK ( 0.54 sec) hf.inp -499.9850666 OK ( 0.74 sec) nh4.inp -256.9896545 OK ( 0.63 sec) st.inp -2068.332961 OK ( 0.87 sec) ch4-ot.inp -180.0538543 OK ( 0.69 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.24 sec) O-ROKS.inp -316.09952 OK ( 0.52 sec) O2-ROKS.inp -641.5694794 OK ( 0.70 sec) NO2-ROKS.inp -746.4119576 OK ( 0.73 sec) hf_z.inp -499.2811363 OK ( 0.65 sec) h2o_meta.inp -12.75886154 OK ( 2.35 sec) H2O-PDDG.inp -327.8774772 OK ( 0.51 sec) b2h6_pm6.inp -191.2693215 OK ( 0.64 sec) ch2o_pm6.inp -440.2305129 OK ( 0.63 sec) hcn_pm6.inp -314.5286831 OK ( 0.61 sec) md.inp -233.396761 OK ( 1.45 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.87 sec) hcl.inp -279.2212295 OK ( 3.83 sec) hcl_ot.inp -279.2247195 OK ( 10.92 sec) hcl_z.inp -279.2140302 OK ( 2.61 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-2-1 (85 of 228) done in 39.44 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 4.54 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 4.71 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 4.26 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.77 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.52 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.79 sec) H2_GP_pot_checkforces.inp - OK ( 2.51 sec) H2_GP_overlap_checkforces.inp - OK ( 3.99 sec) H2_GP_r12_checkforces.inp - OK ( 2.38 sec) H2_LAZY_checkforces.inp - OK ( 2.34 sec) H2_NN_r12_checkforces.inp - OK ( 2.92 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pao-4 (86 of 228) done in 30.75 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 2.43 sec) HeH-water-cdft-state-1.inp - OK ( 4.54 sec) HeH-water-cdft-state-2.inp - OK ( 3.67 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 1.71 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 2.24 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 3.55 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 4.72 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-cdft (87 of 228) done in 22.87 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 3.16 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 3.68 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 5.95 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 5.82 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.25 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.30 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 2.31 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-1-1 (88 of 228) done in 23.48 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 0.88 sec) h2o-gapw-1.inp 458.213 OK ( 1.65 sec) ch4-gapw-1.inp 332.896 OK ( 1.63 sec) o2-gapw-uks-1.inp 754.575 OK ( 3.91 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 0.92 sec) c2h2_list-1.inp 287.924 OK ( 2.09 sec) no_list-1.inp 539.19 OK ( 3.23 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 2.68 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 3.57 sec) w2_3-selected-states-1.inp 364.094 OK ( 1.97 sec) w2_3-selected-states-2.inp 1698.09 OK ( 1.18 sec) ch4-gapw-restart-1.inp 332.896 OK ( 1.58 sec) o2-gapw-uks-restart-1.inp 754.575 OK ( 3.73 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-4 (89 of 228) done in 29.02 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.53 sec) H2OandI-dangchang.inp -2.649722647 OK ( 4.65 sec) deca_cg.inp -0.7108721183 OK ( 0.61 sec) deca_sc.inp -0.2527794713 OK ( 0.70 sec) ethanol_cg.inp -0.09237742877 OK ( 0.49 sec) ethanol_sc.inp -0.09237742877 OK ( 0.55 sec) nacl_cg.inp -160.3038542 OK ( 1.13 sec) nacl_sc.inp -160.3038542 OK ( 1.52 sec) quartz_cg.inp 11.09106256 OK ( 8.69 sec) quartz_sc.inp 11.09106257 OK ( 8.33 sec) flibe.inp -1.175120404 OK ( 0.57 sec) fli_small1.inp 1.310083444 OK ( 0.50 sec) fli_small2.inp -0.280532103 OK ( 0.48 sec) fli_small3.inp -0.2042610216 OK ( 0.49 sec) KCl.inp -24.17934865 OK ( 1.50 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-pol (90 of 228) done in 30.75 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 1.73 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 1.52 sec) H2O-NMR-2.inp 60.5387 OK ( 1.87 sec) H2O-NMR-3.inp 60.4205 OK ( 1.66 sec) H2O-NMR-4.inp 75.1661 OK ( 1.38 sec) H2O-NMR-5.inp 60.5387 OK ( 1.84 sec) H2O-NMR-6.inp 60.5387 OK ( 1.81 sec) H2O-NMR-7.inp 60.5916 OK ( 1.61 sec) H2O-NMR-8.inp 60.5387 OK ( 1.81 sec) H2O-NMR-9.inp 60.4205 OK ( 1.57 sec) H2O-NMR-10.inp 60.5916 OK ( 1.64 sec) H2O-NMR-11.inp 60.5387 OK ( 1.82 sec) H2O-NMR-12.inp 60.6583 OK ( 1.68 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 1.68 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 5.02 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-1 (91 of 228) done in 28.66 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.64 sec) metadyn2.inp -0.001467269462 OK ( 0.61 sec) metadyn3.inp -0.004655413968 OK ( 0.64 sec) metadyn4.inp -0.004664340983 OK ( 0.61 sec) metadyn5.inp 0.002608156579 OK ( 0.60 sec) metadyn6.inp -0.0001905990685 OK ( 0.61 sec) metadyn7.inp -0.0003393490556 OK ( 0.63 sec) metadyn8.inp 0.009809400932 OK ( 0.61 sec) fixed_points.inp 17.20019987 OK ( 0.49 sec) mtd_test0.inp -0.007528444529 OK ( 2.96 sec) mtd_test0_hill.inp -0.008277939535 OK ( 3.24 sec) mtd_test0_cuthill.inp -0.008761486347 OK ( 3.26 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 3.11 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 3.32 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-15 (92 of 228) done in 21.34 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 4.05 sec) NO2-EPR-2.inp -0.00142773 OK ( 5.16 sec) NO2-EPR-3.inp -0.00166564 OK ( 5.25 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 3.92 sec) H2Om.inp -75.90112324 OK ( 2.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-epr-1 (93 of 228) done in 21.08 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 2.94 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 1.30 sec) H2_tz2p_lri_ot.inp -1.102638482 OK ( 1.26 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.37 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 1.36 sec) O2_debug_ints.inp - OK ( 1.18 sec) H2O_lri_stress.inp -17.14960221 OK ( 1.25 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.89 sec) H2O_lri_shg.inp -10.25090614 OK ( 0.99 sec) H2O_lri_molopt.inp -17.16068934 OK ( 3.94 sec) H2O_lri_ppl.inp 0.00096169 OK ( 3.32 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-lrigpw (94 of 228) done in 19.79 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-1 H2O.inp -17.13993294 OK ( 0.96 sec) H2O-print.inp -17.13993294 OK ( 1.97 sec) H2O-OT-1.inp -17.13993289 OK ( 1.12 sec) H2O-OT-2.inp -17.13993271 OK ( 1.12 sec) H2O-OT-3.inp -17.14010565 OK ( 2.27 sec) H2O-OT-4.inp -17.13983664 OK ( 0.81 sec) H2O-OT-5.inp -17.1402812 OK ( 0.69 sec) H2O-OT-6.inp -17.14023441 OK ( 1.51 sec) H2-1.inp -0.8143492894 OK ( 1.02 sec) H2-2.inp -0.8055180833 OK ( 0.87 sec) H2-3.inp -0.8189345848 OK ( 0.99 sec) Ar-14.inp -20.95260104 OK ( 0.63 sec) Ar-15.inp -20.94915329 OK ( 0.67 sec) Ar-16.inp -20.95260104 OK ( 0.60 sec) Ar-17.inp -20.94915311 OK ( 0.67 sec) Ar-18.inp -20.95260104 OK ( 0.59 sec) Ar-19.inp -20.94915329 OK ( 0.66 sec) Ar-20.inp -20.95260104 OK ( 0.66 sec) Ar-21.inp -20.9491533 OK ( 0.66 sec) H2O-7.inp -16.61131961 OK ( 0.65 sec) H2O-8.inp -16.81098264 OK ( 1.07 sec) H2O-9.inp -16.81101028 OK ( 0.88 sec) H2O-10.inp -16.81101155 OK ( 0.95 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.64 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 1.13 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 1.52 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.43 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 1.05 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 0.98 sec) H2O-bs_input.inp -17.13993294 OK ( 0.96 sec) H2O-broyden-1.inp -17.16150836 OK ( 1.70 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.67 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.49 sec) H2O-magnetic.inp - OK ( 0.94 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-1 (95 of 228) done in 36.55 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 3.66 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 3.71 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 3.91 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 1.13 sec) Ar_neumann.inp -21.07453252 OK ( 5.58 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-1-2 (96 of 228) done in 18.00 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-5 JAC.inp -123.3535437 OK ( 5.97 sec) JAC_us.inp -123.3028415 OK ( 5.88 sec) JAC_gen.inp -125.3316819 OK ( 6.31 sec) arginine.inp 0.1094507244 OK ( 0.66 sec) arginine0.inp 0.1152673853 OK ( 0.60 sec) arginine_crossC.inp 0.1152673853 OK ( 0.55 sec) water_reord.inp 0.001837009433 OK ( 0.95 sec) phenobenz.inp 0.2187388483 OK ( 0.65 sec) liquid.inp -85.77479499 OK ( 1.14 sec) wat125.inp -2.014827862 OK ( 0.75 sec) wat125_Tanneal.inp 125.766658 OK ( 0.70 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.71 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.91 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.57 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.54 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.63 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.92 sec) acn-2.inp - OK ( 0.98 sec) H2OFe-5_75-2.inp - OK ( 0.70 sec) I3.inp 13.03987398 OK ( 0.60 sec) water_tip4p.inp -0.01113905294 OK ( 1.09 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-5 (97 of 228) done in 31.80 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.48 sec) c2h4.inp -311.7837339 OK ( 0.52 sec) ch2o.inp -475.5869878 OK ( 0.58 sec) ch4.inp -180.0547149 OK ( 0.54 sec) ch4-restart.inp -180.0547149 OK ( 0.50 sec) h2o.inp -348.5620132 OK ( 0.62 sec) h2o_lsd.inp -348.5620132 OK ( 0.69 sec) h2op.inp -325.3545797 OK ( 0.57 sec) hcn.inp -346.4968612 OK ( 0.50 sec) hf.inp -499.9850666 OK ( 0.62 sec) nh4.inp -256.9896545 OK ( 0.62 sec) st.inp -2068.332961 OK ( 0.83 sec) ch4-ot.inp -180.0538543 OK ( 0.72 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.03 sec) O-ROKS.inp -316.09952 OK ( 0.51 sec) O2-ROKS.inp -641.5694794 OK ( 0.71 sec) NO2-ROKS.inp -746.4119575 OK ( 0.68 sec) c2h4_rm1.inp -306.7650672 OK ( 0.50 sec) h2op_2.inp -329.2584342 OK ( 1.06 sec) h2po4.inp -2630.346133 OK ( 2.50 sec) geom.inp -5484.981154 OK ( 3.13 sec) b2h6_pm6.inp -191.2693215 OK ( 0.67 sec) ch2o_pm6.inp -440.2305129 OK ( 0.63 sec) hcn_pm6.inp -314.5286831 OK ( 0.62 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.70 sec) hcl.inp -277.9825332 OK ( 0.63 sec) brcl.inp -421.7043924 OK ( 0.52 sec) sih_x.inp -96.26092844 OK ( 0.55 sec) sih_y.inp -96.26092844 OK ( 0.63 sec) tio.inp -349.2495412 OK ( 0.58 sec) tio_noheader.inp -349.2495412 OK ( 0.52 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.51 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.52 sec) h2o_gks.inp -312.5023836 OK ( 0.51 sec) h2o_gks_p.inp -312.5025523 OK ( 1.40 sec) h2o_gks_e.inp -312.2850627 OK ( 1.00 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.68 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.71 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.70 sec) dimer_atprop.inp -697.0821151 OK ( 1.27 sec) h2o_vib.inp 1922.908914 OK ( 2.05 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest (98 of 228) done in 36.30 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 0.69 sec) ch2o_2.inp -22.56644339 OK ( 0.67 sec) ch2o_3.inp -59.93603129 OK ( 0.69 sec) ch2o_4.inp -59.93603129 OK ( 0.66 sec) ch2o_5.inp -22.56644339 OK ( 0.71 sec) ch2o_6.inp -59.93603129 OK ( 0.70 sec) ch2o_7.inp -22.56644339 OK ( 0.71 sec) ch2o_8.inp -22.56644339 OK ( 0.67 sec) ch2o_9.inp -22.56644339 OK ( 0.65 sec) H2_upf.inp -1.135018646 OK ( 2.86 sec) H2O_upf.inp -17.11482223 OK ( 4.15 sec) CH2O_upf.inp -22.74203288 OK ( 4.91 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-kind (99 of 228) done in 18.06 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.20 sec) water_3_ddist.inp 0.01243314906 OK ( 0.87 sec) JAC_distr.inp -123.3535437 OK ( 6.50 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.66 sec) cf_genpot.inp -0.4377479285 OK ( 0.54 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.81 sec) Si_tersoff.inp -4.410687231 OK ( 0.66 sec) Si_tersoff_2.inp -1.687751308 OK ( 2.38 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.79 sec) C_tersoff.inp -97.15456117 OK ( 0.59 sec) SiH_tersoff.inp -3.433439655 OK ( 0.54 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.99 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.85 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 0.85 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.86 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.93 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.89 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.91 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.87 sec) cubane_15.inp 0.1143720633 OK ( 0.70 sec) cubane_0.inp 0.1143720633 OK ( 0.64 sec) cf_genpot_debug.inp - OK ( 0.57 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.20 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.90 sec) argon_ext.inp 0.01844193736 OK ( 0.76 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.54 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.54 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.51 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.77 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.80 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.70 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.71 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.68 sec) tabpot_total.inp -2.196556655 OK ( 0.78 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.72 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.70 sec) tabpot_res-res.inp 2.364469116 OK ( 0.73 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-6 (100 of 228) done in 35.68 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-slab hbn3_1h2o_ff.inp 7.7458083 OK ( 4.08 sec) hbn3_1h2o_ff_pyz.inp 29.6955615 OK ( 4.05 sec) hbn3_1h2o_dipcor_ff.inp 13.9821167 OK ( 4.21 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.1475805 OK ( 4.34 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.9500356 OK ( 3.88 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-slab (101 of 228) done in 20.57 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 1.68 sec) CO_xastpxhh.inp -103.602119 OK ( 3.56 sec) CO_xastpval.inp -113.2755519 OK ( 0.76 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 1.14 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 1.99 sec) CO_xes_core0.5.inp -103.5126689 OK ( 3.51 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gapw-3 (102 of 228) done in 12.64 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 1.23 sec) si8_kerker.inp -31.15224295 OK ( 1.21 sec) si8_pulay.inp -31.16058546 OK ( 1.21 sec) si8_broy.inp -31.14863008 OK ( 1.28 sec) si8_pulay_md.inp -31.16216175 OK ( 3.37 sec) si8_pulay_skip.inp -31.16145405 OK ( 1.86 sec) si8_pulay_reduce.inp -31.16058546 OK ( 1.24 sec) si8_pulay_restore.inp -31.16058546 OK ( 1.20 sec) si8_pulay_inverse.inp -31.16058546 OK ( 1.25 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 1.25 sec) si8_pulay_off.inp -33.01431208 OK ( 1.26 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 1.29 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 1.26 sec) si7c_kerker_test4.inp -32.89224024 OK ( 1.49 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 1.51 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 1.81 sec) si7c_broy_gapw.inp -32.75458171 OK ( 2.04 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 2.32 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 0.86 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 2.29 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-5 (103 of 228) done in 31.26 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 12.03 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 5.93 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ps-implicit-2-3 (104 of 228) done in 17.96 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 1.51 sec) almo-guess.inp -137.6530429 OK ( 2.98 sec) almo-scf.inp -137.6522141 OK ( 3.17 sec) almo-d.inp -85.96394479 OK ( 7.06 sec) almo-fullx.inp -137.6538995 OK ( 1.92 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 2.47 sec) almo-then-wannier.inp -137.653091 OK ( 1.82 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-1 (105 of 228) done in 20.93 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 0.77 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 5.02 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 1.06 sec) H2O_md_polar.inp 0.6192882063 OK ( 5.37 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.63 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.58 sec) h2o_LRraman_LRI.inp 0.004283832888 OK ( 1.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-polar (106 of 228) done in 14.91 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.56 sec) wat_freq_norot.inp 1736.710173 OK ( 0.55 sec) wat_freq_freeze.inp -37.593284 OK ( 0.56 sec) wat_mode_sel.inp - OK ( 0.55 sec) wat_mode_sel_range.inp - OK ( 0.55 sec) wat_md_vib_init.inp 167.182339 OK ( 0.53 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.70 sec) N3dye_geoopt.inp 0.5616272352 OK ( 7.91 sec) N3dye_vib_bfgs.inp 1505.257227 OK ( 1.75 sec) N3dye_vib_bfgs2.inp 1721.151824 OK ( 1.07 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.98 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.01 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.63 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.01 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-5-vib (107 of 228) done in 18.96 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 0.76 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 0.73 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.67 sec) H2_curvy-1.inp -27.80868729 OK ( 1.12 sec) H2_curvy-2.inp -27.80868729 OK ( 1.92 sec) H2_curvy-3.inp -27.80868729 OK ( 1.20 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 1.24 sec) H2O-ewindow-01.inp -17.17845907 OK ( 1.82 sec) H2O-dft-ecube.inp -51.49612315 OK ( 2.63 sec) H2O-dipole.inp 0.4862112 OK ( 1.86 sec) H2O-restart-write.inp -51.49612315 OK ( 1.93 sec) H2O-restart-read.inp -51.49612342 OK ( 1.04 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 1.34 sec) H2O-curvy-prop.inp -17.16392679 OK ( 1.96 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.78 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.69 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 0.79 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 1.04 sec) C_TRS4.inp -5.308289014 OK ( 9.36 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dm-ls-scf-3 (108 of 228) done in 32.88 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 1.84 sec) h2o_apt_uks.inp -0.879582 OK ( 3.61 sec) h2o_apt_loc.inp -0.879586 OK ( 1.91 sec) h2o_apt_pbc.inp -0.938707 OK ( 2.26 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 2.39 sec) h2o_aat.inp -0.857427 OK ( 3.38 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dcdr (109 of 228) done in 15.40 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-4 4ring1.inp -596.9932047 OK ( 1.91 sec) 4ring2.inp -596.992537 OK ( 1.90 sec) 5ring1.inp -747.2103543 OK ( 1.78 sec) 5ring2.inp -747.2103543 OK ( 1.76 sec) 5ring3.inp -747.2096556 OK ( 1.79 sec) 6ring1.inp -896.901104 OK ( 1.78 sec) 6ring2.inp -896.9011801 OK ( 1.63 sec) 6ring3.inp -896.9005808 OK ( 1.83 sec) 6ring4.inp -896.900574 OK ( 1.70 sec) 6ring5.inp -896.9028945 OK ( 1.77 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-4 (110 of 228) done in 17.87 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 0.65 sec) N3-2.inp -29.65932125 OK ( 1.14 sec) N3-3.inp -29.49104041 OK ( 1.30 sec) N3-4.inp -29.21393267 OK ( 1.20 sec) N3-5.inp -29.50636857 OK ( 1.84 sec) N3-6.inp -29.47155901 OK ( 1.29 sec) N3-7.inp -29.34245996 OK ( 1.55 sec) N3-8.inp -27.49588881 OK ( 1.19 sec) N3-9.inp -29.51855292 OK ( 1.10 sec) N3-10.inp -29.76885497 OK ( 0.88 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 0.77 sec) H2O-sic-ad-2.inp -16.19211476 OK ( 0.76 sec) H-1.inp -0.4874782293 OK ( 0.69 sec) H-2.inp -0.4874758872 OK ( 0.60 sec) H2O-1.inp -15.4223921 OK ( 0.60 sec) H2O.inp -17.16150637 OK ( 1.07 sec) H2O-dist-1.inp -34.28553811 OK ( 0.69 sec) H2O-dist-2.inp -34.28553811 OK ( 0.78 sec) H2O-dist-3.inp -34.28553811 OK ( 0.70 sec) H2O-dist-4.inp -34.28553811 OK ( 0.68 sec) H2O-dist-8.inp -33.4701239 OK ( 0.62 sec) H2_trip.inp -0.7161956351 OK ( 0.80 sec) C-sic-1.inp -5.252602348 OK ( 1.10 sec) C-sic-2.inp -5.284206206 OK ( 0.93 sec) C_ot.inp -5.337464545 OK ( 0.76 sec) C_fermi.inp -5.341092846 OK ( 0.69 sec) Al_fermi.inp -8.172968387 OK ( 1.10 sec) H2O-plan-2.inp - OK ( 1.32 sec) H2O-plan-3.inp - OK ( 3.51 sec) H2O-broy.inp -15.92280593 OK ( 0.74 sec) H2O-dist-17.inp -33.4701239 OK ( 0.59 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-2 (111 of 228) done in 31.62 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nonortho graphite.inp -19.52493252 OK ( 0.92 sec) graphite2.inp -19.72729669 OK ( 0.95 sec) graphite3.inp -19.52493252 OK ( 0.91 sec) graphite-stm.inp - OK ( 3.88 sec) graphite-lumo.inp -15.51703 OK ( 1.34 sec) graph_b111.inp 21.59561879 OK ( 3.79 sec) graph_b111_gapw.inp 17.06607697 OK ( 5.16 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nonortho (112 of 228) done in 16.96 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 2.60 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 2.62 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 2.63 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782 OK ( 2.71 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 1.92 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 1.69 sec) si8_lsd_broy_wc.inp 2032.378847 OK ( 1.72 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-6-2 (113 of 228) done in 15.90 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 2.64 sec) FHchain-dogleg.inp -99.28298486 OK ( 12.85 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 2.29 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 6.05 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-trustr (114 of 228) done in 23.83 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.60 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.60 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.70 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.61 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.66 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.80 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.73 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.71 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.72 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.76 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.70 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.75 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437601 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369699 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402982 OK ( 0.84 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.39 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.65 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.71 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.66 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.80 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.64 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.78 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.67 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 0.84 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.33 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.61 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.69 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.57 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.61 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 0.88 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.58 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.64 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.82 sec) UO2-4x4x4-cs-fixd.inp 0.00841 OK ( 0.96 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.93 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.02 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.84 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-7-2 (115 of 228) done in 43.84 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 2.14 sec) H2O-meta.inp -17.16168354 OK ( 2.08 sec) H2O-meta_res0.inp -17.16173774 OK ( 1.23 sec) H2O-meta_res1.inp -17.16200759 OK ( 0.89 sec) H2O-meta_res2.inp -17.16019189 OK ( 1.49 sec) H2O-meta_res3.inp -17.16211384 OK ( 1.48 sec) H2O-tpss.inp -34.4756404 OK ( 1.04 sec) H2O-tpss_new.inp -34.4756404 OK ( 1.00 sec) farming.inp - OK ( 1.81 sec) H2O-meta_coord.inp -17.15682022 OK ( 2.04 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 1.45 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 1.51 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-2-2 (116 of 228) done in 18.16 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 1.01 sec) extrap-2.inp -34.29743947 OK ( 1.13 sec) extrap-3.inp -34.29743947 OK ( 1.10 sec) extrap-4.inp -34.29743962 OK ( 1.36 sec) extrap-5.inp -34.29743947 OK ( 1.09 sec) extrap-6.inp -34.2974397 OK ( 1.04 sec) extrap-7.inp -34.29743936 OK ( 1.31 sec) extrap-8.inp -34.29743792 OK ( 0.93 sec) extrap-9.inp -34.29743943 OK ( 1.11 sec) extrap-10.inp -34.29743947 OK ( 1.09 sec) extrap-1-far.inp -34.03789069 OK ( 1.03 sec) extrap-2-far.inp -34.03789067 OK ( 0.96 sec) extrap-3-far.inp -34.03789067 OK ( 0.96 sec) extrap-4-far.inp -34.03789067 OK ( 1.00 sec) extrap-5-far.inp -34.03789067 OK ( 1.00 sec) extrap-6-far.inp -34.03789056 OK ( 1.05 sec) extrap-7-far.inp -34.03789065 OK ( 1.04 sec) extrap-8-far.inp -34.03789067 OK ( 0.98 sec) extrap-9-far.inp -34.03789088 OK ( 1.16 sec) extrap-10-far.inp -34.03789067 OK ( 0.95 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-md-extrap (117 of 228) done in 21.31 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 0.93 sec) H2-big-2.inp -27.80842206 OK ( 0.89 sec) H2-big-3.inp -27.8085864 OK ( 0.89 sec) H2-big-4.inp -27.80850517 OK ( 0.95 sec) H2-big-5.inp -18.23364515 OK ( 0.66 sec) H2-big-6.inp -18.23364515 OK ( 0.63 sec) H2-big-7.inp -27.80842206 OK ( 1.20 sec) H2-big-8.inp -27.80842206 OK ( 1.37 sec) H2-big-9.inp -27.80839564 OK ( 0.88 sec) H2-big-10.inp -27.86156867 OK ( 2.02 sec) H2-big-11.inp -27.86159035 OK ( 3.26 sec) H2-big-12.inp -27.80842206 OK ( 0.95 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 1.24 sec) H2-big-nimages.inp -27.80842206 OK ( 0.96 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.74 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 1.14 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.74 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dm-ls-scf-1 (118 of 228) done in 19.47 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 1.06 sec) H2-emd_EM.inp -0.9022400194 OK ( 1.32 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 1.05 sec) H2-rtp_CN.inp -0.9022396834 OK ( 1.00 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 1.02 sec) H2-emd_restart.inp -0.9022400194 OK ( 1.06 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 0.76 sec) H2-rtp_restart.inp -0.9022396835 OK ( 1.01 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.72 sec) H2-rtp-efield.inp -0.8261332453 OK ( 1.79 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 1.31 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 0.95 sec) H2-emd-efield.inp -0.8948181889 OK ( 1.58 sec) H2-emd-efield-ramp.inp -0.8858220192 OK ( 1.53 sec) H2-emd-efield-custom.inp -0.9022380433 OK ( 1.56 sec) H2-rtp_ETRS_ARNOLDI.inp -0.9022396835 OK ( 1.03 sec) H2-emd_ETRS_ARNOLDI.inp -17.08556436 OK ( 2.25 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 2.20 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-2 (119 of 228) done in 23.21 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.65 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 1.44 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 1.31 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 1.40 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 1.73 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-2-erf (120 of 228) done in 14.45 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 5.26 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 5.77 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sccs-1 (121 of 228) done in 11.03 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.55 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.61 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.56 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.70 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.55 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.61 sec) al2o3.inp -281.4947998 OK ( 0.95 sec) al2o3-res.inp -281.5185543 OK ( 1.53 sec) nh3_4x6.inp -0.6090690347 OK ( 0.63 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.65 sec) nh3_dist.inp -0.6090687766 OK ( 0.70 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.65 sec) cu_eam_0.inp 0.165412608 OK ( 0.59 sec) cu_eam_1.inp -4.097149918 OK ( 0.59 sec) cu_eam_2.inp -4.096778366 OK ( 0.63 sec) cu_eam_3.inp -0.08911861109 OK ( 0.77 sec) NaCl.inp -75.42718738 OK ( 0.77 sec) NaCl-H2O.inp -8.480018753 OK ( 0.65 sec) water_2_TS.inp -0.000702308 OK ( 1.91 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.94 sec) argon.inp -0.0001787063 OK ( 0.55 sec) 2d_pot.inp -0.3565466437 OK ( 0.54 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.64 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.72 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.50 sec) agpt.inp -2.920773279 OK ( 0.91 sec) flibe_nopol.inp 0.01126002809 OK ( 0.55 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.51 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.51 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-3 (122 of 228) done in 24.44 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 1.66 sec) h2o-gapw-3.inp 68.8564 OK ( 1.69 sec) h2o-gapw-4.inp 427.748 OK ( 1.47 sec) o2-gapw-uks-1.inp 754.628 OK ( 3.46 sec) o2-gapw-uks-3.inp 1068.27 OK ( 3.61 sec) o2-gapw-uks-4.inp 766.763 OK ( 2.65 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-5 (123 of 228) done in 14.55 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 2.01 sec) CH_BeckeRoussel_R_1.0.inp -5.195660478 OK ( 2.34 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 0.88 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 0.90 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.62 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.414216057 OK ( 1.31 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 0.80 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.532503078 OK ( 2.31 sec) CH_GV09_1.0.inp -4.433077607 OK ( 3.21 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 3.65 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-hole-funct (124 of 228) done in 18.06 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/LIBTEST test_01.inp - OK ( 2.59 sec) test_02.inp - OK ( 0.89 sec) test_pw.inp - OK ( 0.57 sec) test_pw_02.inp - OK ( 0.50 sec) test_pw_03.inp - OK ( 0.49 sec) test_pw_04.inp - OK ( 4.54 sec) test_pw_05.inp - OK ( 0.48 sec) test_cp_fm_gemm_01.inp - OK ( 0.57 sec) test_cp_fm_gemm_02.inp - OK ( 0.60 sec) eig.inp - OK ( 0.48 sec) dbcsr_mm_blas.inp - OK ( 0.51 sec) dbcsr_multistack.inp - OK ( 0.55 sec) dbcsr_types.inp - OK ( 0.53 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.60 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.58 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.59 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.57 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.59 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.51 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.52 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.52 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.55 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.55 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.55 sec) dbcsr_io_1.inp - OK ( 0.52 sec) dbcsr_order_N.inp 1910924.895 OK ( 1.85 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.60 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.63 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.58 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.60 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.57 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.49 sec) dbm_order_N.inp 1910924.895 OK ( 0.86 sec) test_eri_mme_accuracy.inp - OK ( 1.46 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.45 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.44 sec) test_eri_mme_performance.inp - OK ( 1.28 sec) test_minimax.inp - OK ( 0.78 sec) test_shg_integrals_01.inp - OK ( 1.19 sec) test_shg_integrals_02.inp - OK ( 0.93 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/LIBTEST (125 of 228) done in 34.68 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 4.74 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 6.09 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sccs-3 (126 of 228) done in 10.83 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-bs cu2cl6_m1_std.inp -183.7748283 OK ( 2.77 sec) cu2cl6_m3_std.inp -169.4314833 OK ( 3.03 sec) cu2cl6_m1_clp6cud9.inp -183.9892066 OK ( 3.00 sec) cu2cl6_m3_clp6cud9.inp -183.7605197 OK ( 3.00 sec) o2.inp -31.67129697 OK ( 4.19 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-bs (127 of 228) done in 15.99 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 1.43 sec) si8_broy_kry.inp -31.0653445 OK ( 1.83 sec) si8_broy_kry_r.inp -31.06537127 OK ( 3.38 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 1.92 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 1.95 sec) si8_broy_lsd.inp -31.14863008 OK ( 1.84 sec) md-01.inp -1.163861679 OK ( 2.30 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-7 (128 of 228) done in 14.65 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 0.69 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.66 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 0.79 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 1.03 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 1.00 sec) C4H10-qmmm-gauss-5.inp -14.206401 OK ( 1.01 sec) C4H10-qmmm-gauss-6.inp -14.206401 OK ( 1.02 sec) C4H10-qmmm-gauss-7.inp -14.93841857 OK ( 0.95 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 0.81 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 0.84 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 1.16 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 1.06 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 1.07 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.05 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.84 sec) constr.inp -28.23141514 OK ( 1.64 sec) C4H10-qmmm-gauss-12.inp -14.206401 OK ( 0.97 sec) constr_hb_mm.inp -30.72831524 OK ( 1.34 sec) constr_hb_qm.inp -30.55019252 OK ( 1.35 sec) water_3_dist.inp -17.13144098 OK ( 0.89 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-3 (129 of 228) done in 20.17 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 2.02 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.65 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 2.22 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 2.45 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 7.86 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 2.23 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 2.19 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NNP/regtest-1 (130 of 228) done in 19.61 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.65 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 2.73 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-2-swave (131 of 228) done in 13.07 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 1.20 sec) HeH-cdft-newton-fd1.inp -2.432124887 OK ( 3.02 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 1.87 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 2.37 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 2.29 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 2.44 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-4-3 (132 of 228) done in 13.18 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.71 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.76 sec) H+.inp 0.016349648 OK ( 0.67 sec) ef.inp 0.0002374429735 OK ( 0.49 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.60 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.51 sec) multipole_charge.inp -15.28764244 OK ( 0.49 sec) multipole_charge_check.inp -15.28764165 OK ( 0.51 sec) multipole_charge2.inp 6.59667401 OK ( 0.47 sec) multipole_charge3.inp 2.73306025 OK ( 0.46 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.49 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.47 sec) multipole_dipole.inp -0.01081858895 OK ( 0.47 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.47 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.48 sec) multipole_zero.inp 0.1138900356 OK ( 0.47 sec) deca_ala_include.inp -1.036150905 OK ( 0.60 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 1.02 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.18 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.39 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.77 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.74 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 2.42 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 1.63 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.60 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.17 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.56 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-1-3 (133 of 228) done in 20.61 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-stress LiH-stress-lda-rks.inp 0.01432163169 OK ( 1.13 sec) LiH-stress-lda-uks.inp -0.05413312336 OK ( 1.62 sec) LiH-stress-pbe-rks.inp 0.3105924288 OK ( 1.58 sec) LiH-stress-pbe-uks.inp 0.1150907443 OK ( 2.74 sec) SiC-stress-pbe-nlcc.inp -18.46323671 OK ( 1.21 sec) SiC-stress-tpss.inp 1.331450561 OK ( 4.81 sec) SiC-stress-br89.inp -5.122234096 OK ( 3.84 sec) LiH-stress-pbe-uks-vdW.inp -0.26652349 OK ( 2.79 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-stress (134 of 228) done in 19.72 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 1.18 sec) HeH-cdft-state-1.inp 0.04840644456 OK ( 1.41 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 1.54 sec) HeH-mixed-cdft-1.inp 509.0542757 OK ( 0.67 sec) HeH-mixed-cdft-2.inp 509.0542757 OK ( 0.65 sec) HeH-mixed-cdft-3.inp 544.9501802 OK ( 0.68 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 0.66 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 0.78 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 0.74 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 1.20 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 1.34 sec) HeH-mixed-cdft-12.inp -2.845482873 OK ( 0.68 sec) HeH-mixed-cdft-8.inp 509.0542757 OK ( 0.77 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 0.91 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 1.85 sec) HeH-mixed-cdft-13.inp -2.845482873 OK ( 0.77 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 0.95 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-3 (135 of 228) done in 16.77 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 2.12 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 2.28 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.16 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 3.14 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.09 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-image (136 of 228) done in 10.79 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 0.92 sec) c8_broy.inp -43.77621009 OK ( 0.95 sec) c8_broy_gop.inp -44.22132785 OK ( 1.30 sec) c8_broy_gapw.inp -41.31719461 OK ( 1.18 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 1.94 sec) Ne_nlcc_md.inp -70.15254024 OK ( 2.50 sec) c8_broy_elpa.inp -43.77621009 OK ( 0.94 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 2.15 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-6-4 (137 of 228) done in 11.89 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 1.03 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 1.08 sec) vib-mixed.inp 2160.693948 OK ( 1.85 sec) dip-mixed.inp -17.24850633 OK ( 0.90 sec) vib-int-mixed.inp 2284.489403 OK ( 7.18 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-1-vib (138 of 228) done in 12.04 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 0.88 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.85 sec) water_3_dist.inp -0.000146090953 OK ( 0.81 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.58 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.87 sec) ethene.inp 0.003001931812 OK ( 0.62 sec) butane.inp 0.04659131174 OK ( 0.98 sec) deca_ala.inp -1.036150905 OK ( 0.63 sec) deca_ala2.inp -1.036144564 OK ( 0.65 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.70 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.64 sec) deca_ala3.inp -1.036150905 OK ( 0.60 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.59 sec) deca_ala4.inp -1.041881139 OK ( 0.62 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.63 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 0.59 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.54 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 0.56 sec) deca_ala5.inp -0.9626461164 OK ( 0.64 sec) h2po4.inp -7.93833783 OK ( 0.95 sec) multi_psf.inp -3.795124601 OK ( 1.42 sec) multi_frag.inp -4.17322869 OK ( 1.91 sec) multi_frag_check.inp -4.17322869 OK ( 1.58 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.54 sec) water_intern.inp 0.003267090217 OK ( 0.52 sec) argon_msst.inp 400.6214697 OK ( 0.53 sec) argon_msst_damped.inp 393.9878894 OK ( 0.57 sec) h2.inp 0.0031286159 OK ( 0.46 sec) h2_parse.inp 0.0031286159 OK ( 0.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-1-2 (139 of 228) done in 21.96 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 0.72 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 1.26 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 1.32 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 1.35 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 0.97 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 1.06 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 1.04 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.65 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 0.71 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dm-ls-scf-2 (140 of 228) done in 9.79 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 1.60 sec) H2O-chi-gpw-2.inp 212.696 OK ( 1.71 sec) O2-uks-chi-gpw-1.inp 102.367 OK ( 3.13 sec) O2-uks-chi-gpw-2.inp 102.372 OK ( 3.27 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-chi-1 (141 of 228) done in 9.72 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.05 sec) nh3-meta-1.inp 0.1103559725 OK ( 0.77 sec) nh3-meta-ref.inp - OK ( 0.60 sec) nh3-meta-ref2.inp - OK ( 0.52 sec) nh3-meta-2.inp 0.1036620339 OK ( 0.76 sec) ethene_colv0.inp 0.006463893109 OK ( 0.75 sec) ethene_colv1.inp 0.006465626681 OK ( 0.78 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.80 sec) ethene_colv2.inp 0.01767438685 OK ( 0.78 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.87 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 0.84 sec) H2O-restraint.inp 0.00160734238 OK ( 0.52 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.63 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.58 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.57 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.60 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.53 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.58 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.60 sec) loop.inp -1.109752142 OK ( 0.63 sec) pentadiene.inp 0.03471293069 OK ( 0.54 sec) cyhex.inp 0.03344674451 OK ( 0.57 sec) cycbut.inp 0.1466999556 OK ( 0.57 sec) H2O-1.inp -0.0001707547128 OK ( 0.54 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.51 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.54 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.52 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.50 sec) h2o2_amber.inp 0.03791021745 OK ( 0.54 sec) gly_amber.inp -0.007347946905 OK ( 0.56 sec) mol_amber.inp -0.00785339124 OK ( 0.56 sec) acn_respa.inp -0.1612282397 OK ( 0.95 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.59 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.67 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.65 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.59 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.55 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.77 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 0.78 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.61 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.56 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 0.78 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 0.81 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 0.90 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.86 sec) H2O-meta-combine.inp 0.001043126139 OK ( 0.61 sec) lewis.inp -25.42349944 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-4 (142 of 228) done in 31.07 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.57 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.64 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.63 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.53 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.55 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.52 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.54 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.55 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.58 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.51 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.62 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.51 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.52 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.57 sec) water_IPBV.inp -7.744266187 OK ( 1.01 sec) water_IPBV_flex.inp -6.428099995 OK ( 0.99 sec) sod.inp 11.94215043 OK ( 0.54 sec) sod2.inp 11.94215043 OK ( 0.59 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 0.87 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 0.83 sec) nacl_wat.inp -9.110296224 OK ( 1.25 sec) H2O-ST_debug.inp 1.977947e-06 OK ( 1.85 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.65 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.64 sec) H2O_cs_intra_debug.inp - OK ( 1.87 sec) H2O_cs_intra_debug.inp 1.57e-06 OK ( 1.89 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-2 (143 of 228) done in 21.52 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 1.21 sec) HeH-cdft-newton-fd1backward.inp -2.800991411 OK ( 1.17 sec) HeH-cdft-newton-fd2.inp -2.713199417 OK ( 1.33 sec) HeH-cdft-newton-fd1central.inp -2.763574795 OK ( 1.20 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448526164 OK ( 2.80 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 0.97 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 3.36 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-4-2 (144 of 228) done in 12.03 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 1.60 sec) wfn_ex2.inp -636.1263536 OK ( 1.62 sec) wfn_ex3.inp -636.1263536 OK ( 1.70 sec) wfn_ex4.inp -636.1263536 OK ( 1.85 sec) H2O-4.inp -636.0429871 OK ( 2.51 sec) LiH.inp 10.45280944 OK ( 0.77 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-3-3 (145 of 228) done in 10.06 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 2.39 sec) Si_bulk8-2.inp -31.29782164 OK ( 2.35 sec) Si_bulk8-3.inp -31.29782164 OK ( 2.37 sec) Si_bulk8-4.inp -31.29782164 OK ( 2.30 sec) Si_bulk8-5.inp -31.29782164 OK ( 2.31 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dft-filtermat (146 of 228) done in 11.72 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 6.56 sec) bn1.inp 27 OK ( 0.84 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-kp-3 (147 of 228) done in 7.40 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.53 sec) ch2o-2.inp -5.821590614 OK ( 0.54 sec) ch2o-3.inp -5.813734135 OK ( 0.55 sec) ch2o-r.inp -5.813734135 OK ( 0.55 sec) h2-1.inp -0.7087556536 OK ( 0.49 sec) h2-2.inp -0.7087556536 OK ( 0.51 sec) h2-3.inp -0.7087556536 OK ( 0.52 sec) h2-4.inp -0.7104295297 OK ( 0.54 sec) h2o-32_1.inp -131.0863694 OK ( 0.72 sec) h2o-32_2.inp -131.0799969 OK ( 0.65 sec) h2o-32_3.inp -131.0752091 OK ( 0.64 sec) h2o-32_4.inp -131.0752091 OK ( 1.42 sec) MoS.inp -2.996161829 OK ( 0.63 sec) n2.inp -4.865607296 OK ( 0.97 sec) s2.inp -4.837318087 OK ( 0.58 sec) ch2o_atprop.inp -5.812814203 OK ( 0.54 sec) MoS_atprop.inp -2.996161829 OK ( 0.57 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.83 sec) co2_1.inp -8.555862466 OK ( 0.52 sec) co2_2.inp -8.555862466 OK ( 0.51 sec) co2_3.inp -8.555862466 OK ( 0.49 sec) si_kp1.inp -10.06358203 OK ( 0.95 sec) si_kp2.inp - OK ( 3.15 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-nonscc (148 of 228) done in 17.41 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 1.68 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 1.77 sec) 2gly_IT-NEB-CV-res.inp -1.798249355 OK ( 1.01 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 2.43 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8444816 OK ( 2.25 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NEB/regtest-4 (149 of 228) done in 9.13 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.51 sec) Ag.inp -5315.691187 OK ( 0.62 sec) Al.inp -242.8152325 OK ( 0.55 sec) Am.inp -30427.7928 OK ( 0.67 sec) Ar.inp -526.6944468 OK ( 0.56 sec) As.inp -2260.822277 OK ( 0.60 sec) At.inp -21838.16713 OK ( 0.49 sec) Au.inp -19017.20379 OK ( 0.51 sec) Ba.inp -8135.267023 OK ( 0.54 sec) Be.inp -12.02866675 OK ( 0.49 sec) Bi.inp -21538.49206 OK ( 0.71 sec) B.inp -24.64299612 OK ( 0.60 sec) Bk.inp -29092.10294 OK ( 0.54 sec) Br.inp -2573.230345 OK ( 0.52 sec) Ca.inp -36.62434872 OK ( 0.51 sec) Cd.inp -4755.162251 OK ( 0.49 sec) Ce.inp -7580.953296 OK ( 0.51 sec) Cf.inp -32945.089 OK ( 0.52 sec) C.inp -37.80045348 OK ( 0.55 sec) Cl.inp -12.014422 OK ( 0.50 sec) Cm.inp -32145.5875 OK ( 0.51 sec) Co.inp -1380.064009 OK ( 0.55 sec) Cr.inp -1048.280115 OK ( 0.55 sec) Cs.inp -7783.852859 OK ( 0.60 sec) Cu.inp -1660.94758 OK ( 0.63 sec) Dy.inp -12424.35925 OK ( 0.57 sec) Er.inp -13365.37635 OK ( 0.58 sec) Es.inp -28975.41815 OK ( 0.49 sec) Eu.inp -11038.90094 OK ( 0.56 sec) Fe.inp -1269.185907 OK ( 0.48 sec) F.inp -24.15593024 OK ( 0.48 sec) Fm.inp -31274.34582 OK ( 0.55 sec) Fr.inp -24256.5335 OK ( 0.56 sec) Ga.inp -141.3051365 OK ( 0.49 sec) Gd.inp -10382.68767 OK ( 0.52 sec) Ge.inp -2076.605271 OK ( 0.63 sec) He.inp -2.855160426 OK ( 0.49 sec) Hf.inp -14315.15786 OK ( 0.49 sec) Hg.inp -18489.96942 OK ( 0.65 sec) H.inp -0.4576486485 OK ( 0.48 sec) Ho.inp -12061.46364 OK ( 0.57 sec) I.inp -6277.337938 OK ( 0.49 sec) In.inp -5742.002592 OK ( 0.60 sec) Ir.inp -16809.39285 OK ( 0.62 sec) K.inp -599.8947678 OK ( 0.50 sec) Kr.inp -1202.23854 OK ( 0.51 sec) La.inp -8907.178393 OK ( 0.50 sec) Li.inp -7.448964316 OK ( 0.49 sec) Lr.inp -33560.76145 OK ( 0.51 sec) Lu.inp -13847.75484 OK ( 0.50 sec) Md.inp -32034.92039 OK ( 0.53 sec) Mg.inp -199.838236 OK ( 0.51 sec) Mn.inp -1148.426746 OK ( 0.54 sec) Mo.inp -7.280764062 OK ( 0.48 sec) Na.inp -162.1643619 OK ( 0.67 sec) Nb.inp -3788.706945 OK ( 0.53 sec) Nd.inp -9285.360557 OK ( 0.64 sec) Ne.inp -128.7412924 OK ( 0.61 sec) Ni.inp -1507.584369 OK ( 0.59 sec) N.inp -54.32439274 OK ( 0.52 sec) No.inp -32781.06299 OK ( 0.51 sec) Np.inp -26324.22702 OK ( 0.51 sec) O.inp -74.91645222 OK ( 0.49 sec) Os.inp -16293.59374 OK ( 0.54 sec) Pa.inp -25009.63765 OK ( 0.55 sec) Pb.inp -19523.62004 OK ( 0.63 sec) Pd.inp -4937.941494 OK ( 0.62 sec) P.inp -341.0254221 OK ( 0.69 sec) Pm.inp -9651.249736 OK ( 0.56 sec) Po.inp -20670.5023 OK ( 0.53 sec) Pr.inp -8895.9693 OK ( 0.50 sec) Pt.inp -16995.85582 OK ( 0.50 sec) Pu.inp -27028.45989 OK ( 0.64 sec) Ra.inp -14723.1044 OK ( 0.51 sec) Rb.inp -2936.319637 OK ( 0.60 sec) Re.inp -15779.78313 OK ( 0.53 sec) Rh.inp -4682.99153 OK ( 0.52 sec) Rn.inp -21819.77638 OK ( 0.62 sec) Ru.inp -4438.88236 OK ( 0.54 sec) Sb.inp -6310.230408 OK ( 0.54 sec) Sc.inp -758.6652874 OK ( 0.54 sec) Se.inp -2401.12096 OK ( 0.61 sec) Si.inp -289.360567 OK ( 0.57 sec) S.inp -398.0932977 OK ( 0.59 sec) Sm.inp -10038.12256 OK ( 0.64 sec) Sn.inp -6019.814832 OK ( 0.57 sec) Sr.inp -3129.388219 OK ( 0.56 sec) Ta.inp -14795.4749 OK ( 0.56 sec) Tb.inp -11229.64912 OK ( 0.52 sec) Tc.inp -4206.714144 OK ( 0.50 sec) Te.inp -6614.277191 OK ( 0.61 sec) Th.inp -24362.66531 OK ( 0.62 sec) Ti.inp -849.0698698 OK ( 0.57 sec) Tl.inp -18964.98039 OK ( 0.53 sec) Tm.inp -12943.67323 OK ( 0.62 sec) U.inp -25598.13038 OK ( 0.63 sec) V.inp -941.6606751 OK ( 0.48 sec) W.inp -15283.01803 OK ( 0.58 sec) Xe.inp -5307.534782 OK ( 0.51 sec) Yb.inp -13395.79405 OK ( 0.52 sec) Y.inp -3333.557346 OK ( 0.51 sec) Zn.inp -1699.535304 OK ( 0.49 sec) Zr.inp -3536.662608 OK ( 0.53 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/ATOM/regtest-1 (150 of 228) done in 56.75 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 1.30 sec) dftd2_t1.inp -0.002910714182 OK ( 0.57 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.50 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.51 sec) dftd2_t4.inp -0.0278560736 OK ( 1.07 sec) dftd3_t1.inp -0.001476851988 OK ( 0.65 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.59 sec) dftd3_t3.inp -0.000215884852 OK ( 0.66 sec) dftd3src1.inp -0.02610167828 OK ( 1.74 sec) dftd3src2.inp -0.0119047261 OK ( 3.52 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dft-vdw-corr-1 (151 of 228) done in 11.12 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 5.36 sec) acid_water_meta.inp -79.84585656 OK ( 1.75 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-meta (152 of 228) done in 7.10 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 4.61 sec) NO2-EPR-2.inp -0.00132302 OK ( 1.91 sec) NO2-EPR-3.inp -0.001235 OK ( 2.44 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-epr-2 (153 of 228) done in 8.95 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 1.30 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.31 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.32 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 1.09 sec) acn-qmmm-re.inp -14.78512402 OK ( 0.84 sec) acn-conn-1.inp -291.8827795 OK ( 1.45 sec) wat_nacl.inp -16.69150388 OK ( 1.29 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-4 (154 of 228) done in 8.60 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 5.40 sec) Si-nlmos.inp 118.5296582 OK ( 3.97 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nlmo (155 of 228) done in 9.37 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.55 sec) He_1.inp -1.399307797 OK ( 0.48 sec) He_2.inp -1.336212351 OK ( 0.48 sec) He_3.inp -1.416270865 OK ( 0.48 sec) He_5.inp -1.408879881 OK ( 0.49 sec) F_1.inp -24.17195477 OK ( 0.50 sec) F_2.inp -24.17195477 OK ( 0.52 sec) F_3.inp -24.17195477 OK ( 0.50 sec) F_4.inp -23.51779082 OK ( 0.51 sec) F_5.inp -23.43762368 OK ( 0.51 sec) U.inp -25598.25332 OK ( 2.04 sec) Ru.inp -15.95180662 OK ( 1.28 sec) Ru_basis.inp -15.95180662 OK ( 0.50 sec) Ru_conf.inp -15.98977747 OK ( 1.70 sec) atom_1.inp -0.4625068826 OK ( 0.48 sec) atom_2.inp -0.3568591391 OK ( 0.49 sec) atom_3.inp -0.4625068826 OK ( 0.48 sec) atom_4.inp -0.1465317301 OK ( 0.47 sec) atom_5.inp -0.4625068826 OK ( 0.48 sec) atom_c1.inp -0.460470116 OK ( 0.49 sec) atom_c2.inp -0.3486336494 OK ( 0.48 sec) atom_c3.inp -0.460470116 OK ( 0.49 sec) atom_c4.inp -0.03818239205 OK ( 0.48 sec) atom_c5.inp -0.460470116 OK ( 0.50 sec) slater_0.inp -2.847630187 OK ( 0.47 sec) slater_1.inp -526.292494 OK ( 0.49 sec) slater_2.inp -24.24303605 OK ( 0.63 sec) slater_3.inp -2.838751324 OK ( 0.48 sec) slater_4.inp 8.063992741 OK ( 0.51 sec) slater_5.inp 109583.1142 OK ( 0.48 sec) slater_6.inp 3762956.062 OK ( 0.54 sec) slater_7.inp -2.86165513 OK ( 0.86 sec) slater_8.inp -0.1875976021 OK ( 0.47 sec) slater_9.inp -525.7615444 OK ( 0.53 sec) slater_10.inp -2.84105821 OK ( 0.48 sec) Hg.inp -19601.62477 OK ( 1.45 sec) C.inp -37.7998718 OK ( 0.54 sec) C_ADMM.inp -37.7587218 OK ( 0.57 sec) C_tpss.inp -37.80143887 OK ( 0.61 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/ATOM/regtest-2 (156 of 228) done in 24.51 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-8 G87.inp -1.45433971 OK ( 1.51 sec) G87_2.inp -1.45433971 OK ( 1.41 sec) G96.inp -1.369749662 OK ( 1.54 sec) G96_ei_scale.inp -1.457680673 OK ( 1.28 sec) water.inp -2.176717912e-05 OK ( 1.00 sec) water_vel.inp 0.0003269551419 OK ( 1.00 sec) water_2.inp 0.002109871169 OK ( 0.99 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-8 (157 of 228) done in 8.73 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 1.13 sec) HeH-cdft-secant.inp -2.433801614 OK ( 1.53 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 2.16 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 2.15 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707903 OK ( 1.61 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-4-1 (158 of 228) done in 8.58 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 4.02 sec) C2H4_GRRM.inp -13.92453881 OK ( 0.65 sec) h2o_GRRM.inp 1465.66469 OK ( 1.62 sec) C2H4_frozen_GRRM.inp -13.92453881 OK ( 0.61 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.20 sec) C2H4_SCINE.inp -13.13721155 OK ( 0.67 sec) h2o_SCINE.inp 1465.66469 OK ( 1.62 sec) h2o_NEWTONX.inp 1447.380532 OK ( 1.30 sec) cif_symbol_1st_column.inp -13.41107059 OK ( 0.67 sec) cif_symbol_2nd_column.inp -13.41107059 OK ( 0.65 sec) cif_symbol_missing.inp -13.41107059 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-9 (159 of 228) done in 13.72 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 0.92 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 0.96 sec) water_colv_excl_mm.inp -12.80717763 OK ( 0.99 sec) water_colv_excl_qm.inp -12.80780864 OK ( 0.92 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.78 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 1.01 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 0.84 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 0.96 sec) Si_tersoff_qmmm.inp -3418.068093 OK ( 2.60 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/SE/regtest_2 (160 of 228) done in 9.98 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.59 sec) wdim_nonscc.inp -5.770172371 OK ( 0.59 sec) wdimmc_scc.inp -5.766599393 OK ( 0.64 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.59 sec) epc_1.inp -5.770199034 OK ( 0.61 sec) epc_2.inp -5.770172371 OK ( 0.63 sec) epc_3.inp -5.770199034 OK ( 0.66 sec) epc_4.inp -5.770211194 OK ( 0.66 sec) fdeb_1.inp - OK ( 1.65 sec) fdeb_2.inp - OK ( 1.51 sec) fdeb_3.inp - OK ( 1.22 sec) fdeb_4.inp - OK ( 2.13 sec) fdeb_5.inp - OK ( 1.42 sec) fdeb_6.inp - OK ( 1.82 sec) fdeb_7.inp - OK ( 2.13 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/xTB/regtest (161 of 228) done in 16.82 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 5.09 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sccs-2 (162 of 228) done in 5.09 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213708 OK ( 1.53 sec) si8_lsd_broy_wc_list.inp 992.1693046 OK ( 1.74 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824 OK ( 1.70 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 1.55 sec) c8_kerker.inp -44.11857063 OK ( 0.74 sec) c8_pmix.inp -43.56688834 OK ( 0.75 sec) c8_pmix_gapw.inp -41.11266625 OK ( 0.89 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-6-3 (163 of 228) done in 8.89 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 1.12 sec) langevin_regions-2.inp -34.29678092 OK ( 1.04 sec) langevin_regions-3.inp -34.28350497 OK ( 1.07 sec) langevin_regions-4.inp -34.2872733 OK ( 1.08 sec) langevin_regions-5.inp -34.36743843 OK ( 1.37 sec) langevin_regions-6.inp -34.36335813 OK ( 1.39 sec) langevin_regions-7.inp -34.3740412 OK ( 1.41 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-md-lgvregion (164 of 228) done in 8.48 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 6.01 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-almo-eda (165 of 228) done in 6.01 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.54 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.58 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.53 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.58 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.58 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.56 sec) nh3-meta-0.inp 0.1103559725 OK ( 0.85 sec) nh3-meta-1.inp 0.02395480691 OK ( 0.97 sec) nh3-meta-2.inp 0.006461194533 OK ( 0.87 sec) nh3-meta-3.inp 0.002564878078 OK ( 0.82 sec) nh3-meta-4.inp 0.01529445258 OK ( 1.10 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 1.04 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 1.10 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.56 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.92 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.82 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.85 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-10 (166 of 228) done in 13.28 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/DFTB/regtest wdim_scc.inp -4.073550237 OK ( 0.56 sec) wdim_nonscc.inp -4.104984501 OK ( 0.58 sec) wdimmc_scc.inp -4.070607573 OK ( 0.52 sec) wdimmc_nonscc.inp -4.101697973 OK ( 0.56 sec) epc_1.inp -4.073572058 OK ( 0.56 sec) epc_2.inp -4.073550237 OK ( 0.56 sec) epc_3.inp -4.105009108 OK ( 0.60 sec) epc_4.inp -4.073580204 OK ( 0.60 sec) fdeb_1.inp - OK ( 1.65 sec) fdeb_2.inp - OK ( 1.85 sec) fdeb_3.inp - OK ( 1.20 sec) fdeb_4.inp - OK ( 2.18 sec) fdeb_5.inp - OK ( 1.38 sec) fdeb_6.inp - OK ( 2.38 sec) fdeb_7.inp - OK ( 3.74 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/DFTB/regtest (167 of 228) done in 18.93 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 0.65 sec) htest_2.inp -17.14603642 OK ( 0.65 sec) htest_3.inp -17.14603642 OK ( 0.66 sec) htest_4.inp -17.14603642 OK ( 0.70 sec) htest_5.inp -17.14603642 OK ( 0.67 sec) htest_6.inp -17.14603642 OK ( 0.70 sec) htest_7.inp -17.13771713 OK ( 0.70 sec) htest_8.inp -17.13771713 OK ( 0.64 sec) htest_9.inp -17.13771713 OK ( 0.73 sec) hlsd_1.inp -16.81101157 OK ( 0.79 sec) hlsd_2.inp -16.81101157 OK ( 0.83 sec) hlsd_3.inp -16.81101157 OK ( 0.75 sec) hlsd_4.inp -16.81101157 OK ( 0.76 sec) hlsd_5.inp -16.81101157 OK ( 0.84 sec) hlsd_6.inp -16.80070758 OK ( 0.83 sec) hlsd_7.inp -16.80070758 OK ( 0.84 sec) hlsd_8.inp -16.80070758 OK ( 0.92 sec) hlsd_9.inp -16.80070758 OK ( 0.93 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-hirshfeld (168 of 228) done in 13.58 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 0.96 sec) NO2-ROKS.inp -203.7783357 OK ( 1.39 sec) C-levelshift.inp -37.44694658 OK ( 1.04 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 2.18 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 0.98 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gapw-2 (169 of 228) done in 6.54 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 1.27 sec) water-cdft-1.inp 7.980507208 OK ( 0.66 sec) water-cdft-2.inp 7.980507208 OK ( 0.70 sec) water-cdft-3.inp 7.980507208 OK ( 0.66 sec) water-cdft-4.inp 7.980507208 OK ( 0.68 sec) water-cdft-5.inp 7.980507208 OK ( 0.70 sec) water-cdft-6.inp 7.980507208 OK ( 0.71 sec) water-cdft-9.inp 9.993315307 OK ( 2.38 sec) water-cdft-7.inp 7.895327943 OK ( 0.72 sec) water-cdft-8.inp 7.980463707 OK ( 0.66 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-1 (170 of 228) done in 9.14 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555831 OK ( 0.79 sec) h2o_ot_refine_2.inp -17.09533893 OK ( 0.82 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 0.90 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.84 sec) o2_ot_refine_1.inp -31.50322327 OK ( 0.97 sec) o2_ot_refine_2.inp -31.29867257 OK ( 1.03 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 1.16 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 1.06 sec) ethylene_l1_loc.inp 40.6360164 OK ( 1.02 sec) o2_ot_refine_roks.inp -31.23722654 OK ( 1.02 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-refine (171 of 228) done in 9.59 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-LnPP2 cecl3.inp -77.31559707 OK ( 1.78 sec) prcl3.inp -78.91224829 OK ( 1.70 sec) ndcl3.inp -79.61092935 OK ( 1.71 sec) pmcl3.inp -79.80305284 OK ( 1.66 sec) smcl3.inp -80.73520444 OK ( 1.78 sec) eucl3.inp -81.46010323 OK ( 1.76 sec) gdcl3.inp -82.08536205 OK ( 1.74 sec) tbcl3.inp -82.73896727 OK ( 1.68 sec) dycl3.inp -83.38393687 OK ( 1.67 sec) hocl3.inp -84.04982299 OK ( 1.77 sec) ercl3.inp -84.72562058 OK ( 1.72 sec) tmcl3.inp -85.00748037 OK ( 1.83 sec) ybcl3.inp -85.8791809 OK ( 1.76 sec) lucl3.inp -86.48488078 OK ( 1.75 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-LnPP2 (172 of 228) done in 24.30 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 1.27 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 1.45 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 2.33 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-all-electron (173 of 228) done in 5.05 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 1.78 sec) H2-vib_tc.inp -5.75138548 OK ( 1.75 sec) N2_raman.inp 2662.743559 OK ( 7.79 sec) H2O-2.inp -17.14619645 OK ( 0.84 sec) H2O-3.inp -17.14553123 OK ( 0.84 sec) H2O-4.inp -17.14677585 OK ( 0.83 sec) ZrO.inp -62.20561058 OK ( 0.71 sec) Ar-12.inp -21.04252 OK ( 0.88 sec) Ar-13.inp -21.12624107 OK ( 0.81 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gpw-2-1 (174 of 228) done in 16.24 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-shell-pol input_rigid.inp -178.8364924 OK ( 3.03 sec) input_shell.inp -178.8364924 OK ( 3.08 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-shell-pol (175 of 228) done in 6.12 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 0.85 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.79 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.78 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 0.78 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 0.85 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.78 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 0.78 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.78 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 0.78 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.75 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 0.79 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.74 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.75 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-dm-ls-scf-4 (176 of 228) done in 12.59 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 0.69 sec) pot_input.inp 0.0427871243 OK ( 0.52 sec) pot_bond.inp 0.01832010638 OK ( 0.52 sec) pot_bend.inp 0.006399018117 OK ( 0.50 sec) pot_ub.inp 0.002959259734 OK ( 0.54 sec) pot_tor.inp 0.01187788307 OK ( 0.51 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.53 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.52 sec) gmax.inp -1.082992226 OK ( 0.50 sec) argon_wildcard.inp -0.2096349295 OK ( 0.52 sec) argon_muc.inp -0.4170663342 OK ( 0.85 sec) argon_muc-r.inp -0.4190923589 OK ( 0.96 sec) argon.inp -0.2112299639 OK ( 0.88 sec) argon_npt.inp -0.2059740245 OK ( 0.76 sec) water_1.inp 0.003747604587 OK ( 0.95 sec) water_1_res_1.inp 0.002806767262 OK ( 0.56 sec) water_1_res_2.inp 0.009063524399 OK ( 0.55 sec) water_1_res_3.inp 0.008010945505 OK ( 0.55 sec) water_2.inp 0.002683365303 OK ( 0.92 sec) water_2_rescaleF.inp 0.9387010189 OK ( 0.91 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-1-1 (177 of 228) done in 13.24 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 2.27 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 1.50 sec) no-gapw-nics.inp 16507.1 OK ( 1.17 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-3 (178 of 228) done in 4.94 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 2.35 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 2.34 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 2.33 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FE/regtest-1 (179 of 228) done in 7.01 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.83 sec) argon-nose.inp -0.1695623756 OK ( 0.85 sec) argon-csvr.inp -0.170032262 OK ( 0.83 sec) argon-gle.inp -0.1788822513 OK ( 0.95 sec) argon-gle_r.inp -0.1703203103 OK ( 0.95 sec) water_mm3.inp 0.003534941657 OK ( 0.46 sec) lamol.inp 0.8088165094 OK ( 1.20 sec) imp_test_11.inp 0.8045746472 OK ( 0.48 sec) imp_test_12.inp 0.8045746472 OK ( 0.51 sec) imp_test_21.inp 0.8045746472 OK ( 0.48 sec) imp_test_22.inp 0.8045746472 OK ( 0.48 sec) opbend_test.inp 3.691532536 OK ( 0.56 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.47 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.52 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.47 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.49 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.48 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.48 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.46 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.51 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.51 sec) ignore.inp -9.116365366e-07 OK ( 0.52 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-14 (180 of 228) done in 13.49 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 1.30 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 0.78 sec) H2-rtp.inp -0.9022396835 OK ( 1.00 sec) H2-emd.inp -0.9022400194 OK ( 1.11 sec) H2plus-emd-1.inp -0.650541654 OK ( 0.92 sec) H2plus-emd.inp -0.6404551279 OK ( 1.25 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-rtp-1 (181 of 228) done in 6.36 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 2.00 sec) h2o_f02.inp -17.14073254 OK ( 3.18 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-tddfpt-prop (182 of 228) done in 5.18 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.59 sec) c_32_B6Cu.inp - OK ( 0.49 sec) c_32_BaHg11.inp - OK ( 0.55 sec) c_32_bcc.inp - OK ( 0.54 sec) c_32_bcristobalite.inp - OK ( 0.58 sec) c_32_Ca33Ge.inp - OK ( 0.58 sec) c_32_Ca7Ge.inp - OK ( 0.66 sec) c_32_causterite.inp - OK ( 0.52 sec) c_32_cferrite.inp - OK ( 0.81 sec) c_32_Cr23C6.inp - OK ( 0.70 sec) c_32_Cr3Si.inp - OK ( 0.53 sec) c_32_CsCl.inp - OK ( 0.52 sec) c_32_Cu2Mg.inp - OK ( 0.57 sec) c_32_Cu3Au.inp - OK ( 0.52 sec) c_32_diamond.inp - OK ( 0.58 sec) c_32_F3W3C.inp - OK ( 0.61 sec) c_32_fcc.inp - OK ( 0.54 sec) c_32_ferrite.inp - OK ( 0.56 sec) c_32_fluorite.inp - OK ( 0.59 sec) c_32_Ga4Ni3.inp - OK ( 0.56 sec) c_32_hausterite.inp - OK ( 0.58 sec) c_32_Heusler.inp - OK ( 0.64 sec) c_32_hferrite16.inp - OK ( 0.55 sec) c_32_hferrite54.inp - OK ( 0.57 sec) c_32_La2O3.inp - OK ( 0.55 sec) c_32_NaCl.inp - OK ( 0.59 sec) c_32_NbO.inp - OK ( 0.52 sec) c_32_NiTi2.inp - OK ( 0.61 sec) c_32_Pt3O4.inp - OK ( 0.53 sec) c_32_Sb2Tl7.inp - OK ( 0.53 sec) c_32_Si34.inp - OK ( 0.60 sec) c_32_Si46.inp - OK ( 0.53 sec) c_32_spinel.inp - OK ( 0.62 sec) c_32_UB12.inp - OK ( 0.57 sec) c_3_Te.inp - OK ( 0.49 sec) c_4_PbZrO3.inp - OK ( 0.51 sec) c_5_AgAuTe4.inp - OK ( 0.49 sec) c_5_AlCl3.inp - OK ( 0.48 sec) c_5_AsCu3S4.inp - OK ( 0.51 sec) c_5_aSe.inp - OK ( 0.51 sec) c_5_AsGa.inp - OK ( 0.51 sec) c_5_AsK3S4.inp - OK ( 0.49 sec) c_5_Au5Mn2.inp - OK ( 0.51 sec) c_5_AuTe2.inp - OK ( 0.48 sec) c_5_B2Pd5.inp - OK ( 0.48 sec) c_5_bSe.inp - OK ( 0.51 sec) c_5_CdTe.inp - OK ( 0.48 sec) c_5_CeNiC2.inp - OK ( 0.49 sec) c_5_CuO.inp - OK ( 0.51 sec) c_5_FeCaSi2O6.inp - OK ( 0.49 sec) c_5_GeS2.inp - OK ( 0.49 sec) c_5_HgBr2.inp - OK ( 0.52 sec) c_5_KClO3.inp - OK ( 0.51 sec) c_5_NiTi.inp - OK ( 0.48 sec) c_5_O2.inp - OK ( 0.47 sec) c_5_P84.inp - OK ( 0.60 sec) c_5_PdSn2.inp - OK ( 0.51 sec) c_5_Pu.inp - OK ( 0.48 sec) c_5_ZrO2.inp - OK ( 0.49 sec) c_7_AgZn.inp - OK ( 0.48 sec) c_7_BiI3.inp - OK ( 0.47 sec) c_7_cubane.inp - OK ( 0.49 sec) c_7_FeTiO3.inp - OK ( 0.52 sec) c_7_PdAl.inp - OK ( 0.49 sec) c_8_AlF3.inp - OK ( 0.49 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-4 (183 of 228) done in 35.03 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FARMING/regtest-2 farming-1.inp - OK ( 1.13 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FARMING/regtest-2 (184 of 228) done in 1.13 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FARMING/regtest-1 farming-1.inp - OK ( 1.06 sec) farming-2.inp - OK ( 1.00 sec) farming-3.inp - OK ( 0.69 sec) farming-4.inp - OK ( 1.02 sec) farming-5.inp - OK ( 0.99 sec) farming-6.inp - OK ( 0.64 sec) farming-7.inp - OK ( 0.85 sec) farming-8.inp - OK ( 0.90 sec) farming-9.inp - OK ( 0.51 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FARMING/regtest-1 (185 of 228) done in 7.68 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 1.09 sec) H2S-e2.inp -11.30826685 OK ( 1.21 sec) H2S-e3.inp -11.30821434 OK ( 1.52 sec) H2S-e4.inp -11.3081816 OK ( 3.66 sec) H2O-e1.inp -17.16408671 OK ( 0.97 sec) H2O-e2.inp -17.16377544 OK ( 0.77 sec) H2O-e3.inp -17.16475812 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-gapw-ext (186 of 228) done in 9.93 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 1.21 sec) He+-noconstraint.inp -2.050079345 OK ( 0.70 sec) H-noconstraint.inp -0.4573446578 OK ( 0.69 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.64 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.67 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.63 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.66 sec) HeH-cdft-9.inp - OK ( 0.69 sec) HeH-cdft-5.inp 0.1451730893 OK ( 0.85 sec) HeH-cdft-6.inp 0.1451730893 OK ( 0.84 sec) HeH-cdft-7.inp 0.1451730893 OK ( 0.83 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.64 sec) HeH-cdft-10.inp - OK ( 0.68 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-2 (187 of 228) done in 9.72 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 0.95 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 0.92 sec) 2gly_DIIS-SD-NEB.inp -0.9269735246 OK ( 0.77 sec) 2gly_DIIS-SD-2.inp -1.064907758 OK ( 0.92 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 0.90 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 0.93 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NEB/regtest-2 (188 of 228) done in 5.39 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 2.59 sec) he2_bug_disp.inp 144.732 OK ( 0.96 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-nmr-2 (189 of 228) done in 3.55 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 1.16 sec) HeH-cdft-state-1.inp 0.04840644456 OK ( 1.39 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 1.51 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 0.78 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-cdft-3-1 (190 of 228) done in 4.84 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.57 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.52 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-excl-R (191 of 228) done in 33.38 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-optbas H2O-ref.inp -17.02896605 OK ( 0.85 sec) H2-ref.inp -1.118249892 OK ( 0.73 sec) opt-1.inp -469.16008 OK ( 1.77 sec) opt-2.inp -552.79835 OK ( 1.66 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-optbas (192 of 228) done in 5.01 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532118 OK ( 0.60 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.60 sec) h2o_ot_lwdn_1.inp -17.0960722 OK ( 0.59 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.62 sec) o2_ot_chol_1.inp -31.70785813 OK ( 0.66 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.63 sec) o2_ot_lwdn_1.inp -31.70373819 OK ( 0.63 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 0.70 sec) h2o_ot_precond_2.inp -15.99989408 OK ( 0.55 sec) h2o_ot_precond_3.inp -15.99989408 OK ( 0.55 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.54 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.57 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.56 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.58 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.54 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.54 sec) no_ot_precond_2.inp -24.42342774 OK ( 0.57 sec) no_ot_precond_3.inp -24.42342774 OK ( 0.56 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.58 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.59 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.60 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.60 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.61 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.58 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-refine-2 (193 of 228) done in 14.16 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.54 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.55 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.56 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.50 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.52 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.53 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.51 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.50 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-excl-G (194 of 228) done in 33.42 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.84 sec) ch4-gapw-issc-2.inp 1.124127265 OK ( 1.00 sec) no-gapw-issc-1.inp 241.1487817 OK ( 1.02 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.66 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 0.90 sec) he-polar-1.inp 13.6258 OK ( 0.62 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-spin-spin-1 (195 of 228) done in 5.04 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-iao ch2o.inp - OK ( 1.05 sec) gapw.inp - OK ( 1.21 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-iao (196 of 228) done in 2.27 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/TAMC/regtest dimer.inp -31.33601076 OK ( 2.37 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/TAMC/regtest (197 of 228) done in 2.37 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045716 OK ( 0.68 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045716 OK ( 0.69 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.708152 OK ( 0.83 sec) o2_ot_poly_on_the_fly_l1.inp -31.708152 OK ( 0.84 sec) h2o_ot_refine_3.inp -17.08884672 OK ( 0.62 sec) h2o_ot_refine_4.inp -17.11857283 OK ( 0.61 sec) o2_ot_refine_3.inp -31.60858514 OK ( 0.69 sec) o2_ot_refine_4.inp -31.58768163 OK ( 0.67 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.55 sec) h2o_ot_precond_2.inp -16.0679008 OK ( 0.55 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.55 sec) h2o_ot_precond_4.inp -15.85782186 OK ( 0.54 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-ot-refine-3 (198 of 228) done in 7.84 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 0.74 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 0.75 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 0.77 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 0.75 sec) h2o_pbe_t1.inp -16.96729858 OK ( 0.82 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 0.78 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 0.75 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-mom-1 (199 of 228) done in 5.35 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.52 sec) c_27_CdSb.inp - OK ( 0.49 sec) c_27_Cementite.inp - OK ( 0.51 sec) c_27_CNCl.inp - OK ( 0.47 sec) c_27_Co2Si.inp - OK ( 0.50 sec) c_27_CrB.inp - OK ( 0.49 sec) c_27_Cu3Sb.inp - OK ( 0.52 sec) c_27_CuSbS2.inp - OK ( 0.48 sec) c_27_CuTe.inp - OK ( 0.52 sec) c_27_Fe2C.inp - OK ( 0.49 sec) c_27_FeB.inp - OK ( 0.48 sec) c_27_FeS2.inp - OK ( 0.48 sec) c_27_Ga3Pt5.inp - OK ( 0.51 sec) c_27_GeS.inp - OK ( 0.49 sec) c_27_gPu.inp - OK ( 0.48 sec) c_27_HgCl2.inp - OK ( 0.48 sec) c_27_I2.inp - OK ( 0.49 sec) c_27_KCNS.inp - OK ( 0.47 sec) c_27_MgB2C2.inp - OK ( 0.53 sec) c_27_MgB4.inp - OK ( 0.48 sec) c_27_MnP.inp - OK ( 0.49 sec) c_27_MoPt2.inp - OK ( 0.50 sec) c_27_PbCl2.inp - OK ( 0.49 sec) c_27_PtSn4.inp - OK ( 0.47 sec) c_27_ReSi2.inp - OK ( 0.49 sec) c_27_Sb2O3.inp - OK ( 0.49 sec) c_27_Sb2S3.inp - OK ( 0.49 sec) c_27_sGa.inp - OK ( 0.49 sec) c_27_SnS.inp - OK ( 0.49 sec) c_27_SSi2.inp - OK ( 0.49 sec) c_27_TiO2.inp - OK ( 0.54 sec) c_27_TiS2.inp - OK ( 0.49 sec) c_27_TlF.inp - OK ( 0.49 sec) c_28_aHg.inp - OK ( 0.47 sec) c_28_arsenic.inp - OK ( 0.49 sec) c_28_bPo.inp - OK ( 0.48 sec) c_28_CO.inp - OK ( 0.48 sec) c_28_corundum.inp - OK ( 0.48 sec) c_28_CoU.inp - OK ( 0.48 sec) c_28_CuPt.inp - OK ( 0.47 sec) c_28_Ga4Ni.inp - OK ( 0.50 sec) c_28_NH3.inp - OK ( 0.50 sec) c_28_NiSSb.inp - OK ( 0.47 sec) c_29_Al12W.inp - OK ( 0.50 sec) c_29_aN2.inp - OK ( 0.48 sec) c_29_BC8.inp - OK ( 0.48 sec) c_29_bixbyite.inp - OK ( 0.55 sec) c_29_SC16.inp - OK ( 0.48 sec) c_29_skutterudite.inp - OK ( 0.49 sec) c_2_aPu.inp - OK ( 0.48 sec) c_2_Cf.inp - OK ( 0.48 sec) c_2_P2I4.inp - OK ( 0.51 sec) c_31_aMn.inp - OK ( 0.52 sec) c_31_AsCu3S4.inp - OK ( 0.49 sec) c_31_C3Pu2.inp - OK ( 0.50 sec) c_31_cl16.inp - OK ( 0.50 sec) c_31_Cu5Zn8.inp - OK ( 0.52 sec) c_31_Fe4C.inp - OK ( 0.48 sec) c_31_MgAgAs.inp - OK ( 0.51 sec) c_31_MgSnCu4.inp - OK ( 0.49 sec) c_31_SiF4.inp - OK ( 0.51 sec) c_31_sulvanite.inp - OK ( 0.48 sec) c_31_zincblende.inp - OK ( 0.50 sec) c_32_Ag2O.inp - OK ( 0.49 sec) c_32_aPo.inp - OK ( 0.50 sec) c_32_aReO3.inp - OK ( 0.50 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-3 (200 of 228) done in 32.54 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.65 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.59 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.60 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.65 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.63 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.60 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.64 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.57 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.59 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.59 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.57 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.61 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.61 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-9 (201 of 228) done in 7.91 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS C.inp -5.338630598 OK ( 2.24 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS (202 of 228) done in 2.24 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.50 sec) c_10_Al3Ni2.inp - OK ( 0.49 sec) c_10_aSm.inp - OK ( 0.47 sec) c_10_BaPtSb.inp - OK ( 0.48 sec) c_10_bB.inp - OK ( 0.66 sec) c_10_Bi2Te3.inp - OK ( 0.48 sec) c_10_bO2.inp - OK ( 0.47 sec) c_10_CaC6.inp - OK ( 0.47 sec) c_10_caswellsiverite.inp - OK ( 0.48 sec) c_10_Fe7W6.inp - OK ( 0.48 sec) c_10_H3Ho.inp - OK ( 0.51 sec) c_10_hgraphite.inp - OK ( 0.49 sec) c_10_LiNbO3.inp - OK ( 0.50 sec) c_10_Mo2B5.inp - OK ( 0.51 sec) c_10_omega.inp - OK ( 0.48 sec) c_10_WC.inp - OK ( 0.48 sec) c_12_Al2CdS4.inp - OK ( 0.48 sec) c_12_BPO4.inp - OK ( 0.47 sec) c_13_MoNi4.inp - OK ( 0.47 sec) c_13_PdS.inp - OK ( 0.51 sec) c_13_Te4Ti5.inp - OK ( 0.51 sec) c_14_cristaobalite.inp - OK ( 0.48 sec) c_14_keatite.inp - OK ( 0.51 sec) c_14_ST12.inp - OK ( 0.50 sec) c_15_BaS3.inp - OK ( 0.47 sec) c_15_chalcopyrite.inp - OK ( 0.48 sec) c_15_PZT.inp - OK ( 0.51 sec) c_15_stannite.inp - OK ( 0.49 sec) c_17_Al2Cu.inp - OK ( 0.51 sec) c_17_Al3Ti.inp - OK ( 0.51 sec) c_17_Al3Zr.inp - OK ( 0.48 sec) c_17_Al4Ba.inp - OK ( 0.48 sec) c_17_anatase.inp - OK ( 0.48 sec) c_17_aPa.inp - OK ( 0.47 sec) c_17_AsCuSiZr.inp - OK ( 0.51 sec) c_17_AuCu.inp - OK ( 0.50 sec) c_17_B50.inp - OK ( 0.58 sec) c_17_bBeO.inp - OK ( 0.51 sec) c_17_BCT5Si.inp - OK ( 0.49 sec) c_17_bNp.inp - OK ( 0.47 sec) c_17_bSn.inp - OK ( 0.48 sec) c_17_bU.inp - OK ( 0.49 sec) c_17_Cu2Sb.inp - OK ( 0.49 sec) c_17_CuTi3.inp - OK ( 0.47 sec) c_17_Ga2Hf.inp - OK ( 0.49 sec) c_17_gCuTi.inp - OK ( 0.48 sec) c_17_HoCoGa5.inp - OK ( 0.49 sec) c_17_In2S3.inp - OK ( 0.52 sec) c_17_In.inp - OK ( 0.49 sec) c_17_Ir3Si.inp - OK ( 0.48 sec) c_17_Mn12Th.inp - OK ( 0.49 sec) c_17_Mn3O4.inp - OK ( 0.49 sec) c_17_MoB.inp - OK ( 0.50 sec) c_17_MoSi2.inp - OK ( 0.51 sec) c_17_N2.inp - OK ( 0.49 sec) c_17_NbNi8.inp - OK ( 0.50 sec) c_17_NbP.inp - OK ( 0.53 sec) c_17_PbO.inp - OK ( 0.46 sec) c_17_PPr4.inp - OK ( 0.54 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-1 (203 of 228) done in 29.22 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 0.92 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 0.94 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 0.93 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 0.86 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NEB/regtest-1 (204 of 228) done in 3.65 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 1.89 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sto (205 of 228) done in 1.89 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-spgr copper.inp 225 OK ( 0.88 sec) quartz.inp 154 OK ( 1.47 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-spgr (206 of 228) done in 2.35 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.60 sec) LJ10_minhop_2.inp -0.028422123 OK ( 0.56 sec) LJ10_mincrawl_1.inp -0.028422344 OK ( 1.22 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SWARM/regtest-glbopt-1 (207 of 228) done in 2.38 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 1.73 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 1.45 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FE/regtest-3 (208 of 228) done in 3.18 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.49 sec) c_17_rutile.inp - OK ( 0.51 sec) c_17_sCrFe.inp - OK ( 0.50 sec) c_17_SeTl.inp - OK ( 0.48 sec) c_17_Si2U3.inp - OK ( 0.48 sec) c_17_SiU3.inp - OK ( 0.48 sec) c_17_TCC.inp - OK ( 0.49 sec) c_17_ThH2.inp - OK ( 0.49 sec) c_17_V4Zn5.inp - OK ( 0.48 sec) c_17_zircon.inp - OK ( 0.50 sec) c_1_AsKSe2.inp - OK ( 0.48 sec) c_1_FeS2.inp - OK ( 0.48 sec) c_21_bainite.inp - OK ( 0.49 sec) c_21_bquartz.inp - OK ( 0.48 sec) c_21_CrSi2.inp - OK ( 0.48 sec) c_21_Mg2Ni.inp - OK ( 0.49 sec) c_22_Al5C3N.inp - OK ( 0.48 sec) c_22_bgraphite.inp - OK ( 0.49 sec) c_22_BN.inp - OK ( 0.47 sec) c_22_moissanite4.inp - OK ( 0.46 sec) c_22_moissanite6.inp - OK ( 0.50 sec) c_22_wurzite.inp - OK ( 0.49 sec) c_23_calcite.inp - OK ( 0.50 sec) c_23_Fe2P.inp - OK ( 0.49 sec) c_23_KAgCN2.inp - OK ( 0.51 sec) c_24_aLa.inp - OK ( 0.49 sec) c_24_AlB4Mg.inp - OK ( 0.49 sec) c_24_AlCCr2.inp - OK ( 0.50 sec) c_24_AlN3Ti4.inp - OK ( 0.50 sec) c_24_AsTi.inp - OK ( 0.50 sec) c_24_BNk.inp - OK ( 0.47 sec) c_24_CaCu5.inp - OK ( 0.49 sec) c_24_CaIn2.inp - OK ( 0.48 sec) c_24_CMo.inp - OK ( 0.50 sec) c_24_CoSn.inp - OK ( 0.49 sec) c_24_Ctb.inp - OK ( 0.49 sec) c_24_Cu2Te.inp - OK ( 0.50 sec) c_24_CuS.inp - OK ( 0.52 sec) c_24_graphite.inp - OK ( 0.51 sec) c_24_hcpA3.inp - OK ( 0.49 sec) c_24_idealo.inp - OK ( 0.47 sec) c_24_InNi2.inp - OK ( 0.50 sec) c_24_lavesC14.inp - OK ( 0.50 sec) c_24_lavesC36.inp - OK ( 0.53 sec) c_24_Li3N.inp - OK ( 0.50 sec) c_24_LiBC.inp - OK ( 0.49 sec) c_24_londsalite.inp - OK ( 0.49 sec) c_24_MoS2.inp - OK ( 0.48 sec) c_24_Na3As.inp - OK ( 0.49 sec) c_24_Ni3Sn.inp - OK ( 0.48 sec) c_24_NiAs.inp - OK ( 0.48 sec) c_24_sHex.inp - OK ( 0.49 sec) c_24_tridymite.inp - OK ( 0.48 sec) c_24_W2B5.inp - OK ( 0.49 sec) c_25_AgAuSe.inp - OK ( 0.50 sec) c_25_AlPS4.inp - OK ( 0.49 sec) c_25_BaS3.inp - OK ( 0.48 sec) c_27_aIrV.inp - OK ( 0.51 sec) c_27_aNp.inp - OK ( 0.47 sec) c_27_aS.inp - OK ( 0.49 sec) c_27_aU.inp - OK ( 0.46 sec) c_27_bP.inp - OK ( 0.48 sec) c_27_C3Cr7.inp - OK ( 0.51 sec) c_27_CaCl2.inp - OK ( 0.48 sec) c_27_CaTiO3.inp - OK ( 0.50 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-2 (209 of 228) done in 31.88 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 1.67 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/FE/regtest-2 (210 of 228) done in 1.67 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.66 sec) ch2o_t02.inp 0.7122767748 OK ( 0.63 sec) ch2o_t03.inp 0.7555342178 OK ( 0.75 sec) ch2o_t04.inp 0.7187561347 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-debug (211 of 228) done in 2.75 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/optimize_input/regtest-1 argon-ref.inp - OK ( 0.52 sec) driver.inp 107.2347064 OK ( 0.69 sec) driver-restart.inp 107.6965059 OK ( 0.95 sec) driver-stride.inp 107.2343389 OK ( 0.64 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/optimize_input/regtest-1 (212 of 228) done in 2.80 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 0.68 sec) CH3OH_periodic.inp 2.456029 OK ( 0.66 sec) graphite.inp -1.073313 OK ( 0.76 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.67 sec) graphite_REPEAT.inp 0.006058 OK ( 0.75 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-properties/resp (213 of 228) done in 3.53 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.62 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.58 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.60 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.61 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.58 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.58 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.58 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.57 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.59 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.58 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.54 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-11 (214 of 228) done in 7.62 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.81 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.83 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/NEB/regtest-3 (215 of 228) done in 1.64 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 0.79 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.66 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.70 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.67 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.65 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 0.69 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-pao-3 (216 of 228) done in 4.17 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 1.05 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QMMM/QS/regtest-lrigpw (217 of 228) done in 1.05 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 0.86 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-fftw (218 of 228) done in 0.86 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-linearscaling test-shrt.inp - OK ( 0.74 sec) w3-filter.inp -51.14051793 OK ( 0.86 sec) w3-filter-2.inp -78.3055508 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-linearscaling (219 of 228) done in 2.21 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/ATOM/regtest-libxc He_4.inp -1.344281338 OK ( 0.48 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.59 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/ATOM/regtest-libxc (220 of 228) done in 1.08 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-field efield.inp - OK ( 0.58 sec) dfield.inp - OK ( 0.53 sec) efield_md.inp 0.003747604587 OK ( 0.96 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-field (221 of 228) done in 2.07 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.58 sec) H-0.inp -0.3192583848 OK ( 0.51 sec) H2-0.inp -0.9932808812 OK ( 0.57 sec) H2.inp -0.03730516777 OK ( 0.56 sec) H2O-MNDO.inp -12.91304835 OK ( 0.84 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/SE/regtest-3-1 (222 of 228) done in 3.06 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-spgr zro.inp 14 OK ( 0.51 sec) zro_print_atoms.inp - OK ( 0.52 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-spgr (223 of 228) done in 1.03 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 2.46 sec) check_ex_14.inp 0.005020140884 OK ( 0.49 sec) test_ex_14.inp 0.005020140884 OK ( 0.49 sec) si_muc_cell_opt.inp -2.722226045 OK ( 0.53 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.49 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.49 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.46 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.47 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.49 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 1.62 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.65 sec) Si_geo_opt_cell_opt.inp -20.28131888 OK ( 1.84 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 1.00 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 1.15 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 0.84 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-13 (224 of 228) done in 13.48 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.61 sec) tb_d3.inp -5.762887726 OK ( 0.65 sec) tb_d3bj.inp -5.76508212 OK ( 0.68 sec) tb_d2.inp -5.851630529 OK ( 0.61 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/DFTB/regtest-vdw (225 of 228) done in 2.54 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 1.11 sec) test_gal21.inp -2.729695005 OK ( 1.97 sec) test_npt_ia.inp 3.35 OK ( 0.79 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-16 (226 of 228) done in 3.87 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.49 sec) gss-gsscs.inp -0.1789539142 OK ( 0.46 sec) gss-gss.inp -0.1414271406 OK ( 0.46 sec) gss-pntcs.inp -0.1666364174 OK ( 0.49 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.46 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.47 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.45 sec) pnt-gss.inp -0.1910652897 OK ( 0.45 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.45 sec) pnt-pnt.inp -0.2059018994 OK ( 0.45 sec) gcd.gcd.inp -0.2374898971 OK ( 0.45 sec) gcd.pcd.inp -0.2108033655 OK ( 0.45 sec) gc_.gcd.inp -0.1953044272 OK ( 0.45 sec) gc_.gq_.inp -0.2404962634 OK ( 0.45 sec) gc_.pcd.inp -0.1867886024 OK ( 0.45 sec) g_d.g_d.inp 0.00289073679 OK ( 0.45 sec) g_d.p_d.inp 0.001676117357 OK ( 0.46 sec) pcd.gcd.inp -0.2108033655 OK ( 0.44 sec) pcd.pcd.inp -0.247802765 OK ( 0.45 sec) pc_.gcd.inp -0.1867886024 OK ( 0.45 sec) pc_.gq_.inp -0.2125465276 OK ( 0.45 sec) pc_.pcd.inp -0.1903379851 OK ( 0.45 sec) pc_.pq_.inp -0.2518713293 OK ( 0.45 sec) p_d.g_d.inp 0.001676117357 OK ( 0.45 sec) p_d.p_d.inp 0.00391208105 OK ( 0.45 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/Fist/regtest-gauss (227 of 228) done in 11.37 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.48 sec) c_8_Fe2P.inp - OK ( 0.51 sec) c_8_gSe.inp - OK ( 0.50 sec) c_8_Ni3S2.inp - OK ( 0.49 sec) c_9_LiNbO3.inp - OK ( 0.49 sec) c_9_moissanite.inp - OK ( 0.50 sec) c_9_NiS.inp - OK ( 0.50 sec) c_s24_CrCl3.inp - OK ( 0.52 sec) G_C1.inp - OK ( 0.49 sec) G_C2h.inp - OK ( 0.48 sec) G_C2.inp - OK ( 0.49 sec) G_C2v.inp - OK ( 0.48 sec) G_C3h.inp - OK ( 0.46 sec) G_C3.inp - OK ( 0.47 sec) G_C3v.inp - OK ( 0.47 sec) G_C4h.inp - OK ( 0.48 sec) G_C4.inp - OK ( 0.51 sec) G_C4v.inp - OK ( 0.49 sec) G_C5h.inp - OK ( 0.49 sec) G_C5.inp - OK ( 0.45 sec) G_C5v.inp - OK ( 0.46 sec) G_C6h.inp - OK ( 0.50 sec) G_C6.inp - OK ( 0.48 sec) G_C6v.inp - OK ( 0.48 sec) G_C7h.inp - OK ( 0.46 sec) G_C7.inp - OK ( 0.47 sec) G_C7v.inp - OK ( 0.48 sec) G_C8h.inp - OK ( 0.48 sec) G_C8.inp - OK ( 0.51 sec) G_C8v.inp - OK ( 0.50 sec) G_Ci.inp - OK ( 0.49 sec) G_Cinfv.inp - OK ( 0.49 sec) G_Cs.inp - OK ( 0.47 sec) G_D2d.inp - OK ( 0.49 sec) G_D2h.inp - OK ( 0.50 sec) G_D2.inp - OK ( 0.49 sec) G_D3d.inp - OK ( 0.48 sec) G_D3h.inp - OK ( 0.47 sec) G_D3.inp - OK ( 0.48 sec) G_D4d.inp - OK ( 0.48 sec) G_D4h.inp - OK ( 0.46 sec) G_D4.inp - OK ( 0.46 sec) G_D5d.inp - OK ( 0.46 sec) G_D5h.inp - OK ( 0.45 sec) G_D5.inp - OK ( 0.45 sec) G_D6d.inp - OK ( 0.45 sec) G_D6h.inp - OK ( 0.45 sec) G_D6.inp - OK ( 0.45 sec) G_D7d.inp - OK ( 0.46 sec) G_D7h.inp - OK ( 0.45 sec) G_D7.inp - OK ( 0.46 sec) G_D8d.inp - OK ( 0.47 sec) G_D8h.inp - OK ( 0.45 sec) G_D8.inp - OK ( 0.47 sec) G_Dinfh.inp - OK ( 0.47 sec) G_Ih.inp - OK ( 0.45 sec) G_I.inp - OK ( 0.47 sec) G_Kh.inp - OK ( 0.46 sec) G_Oh.inp - OK ( 0.45 sec) G_O.inp - OK ( 0.46 sec) G_S4.inp - OK ( 0.46 sec) G_S6.inp - OK ( 0.45 sec) G_S8.inp - OK ( 0.45 sec) G_Td.inp - OK ( 0.45 sec) G_Th.inp - OK ( 0.46 sec) G_T.inp - OK ( 0.45 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-local-psmp-2023-12-11_06-54-56/QS/regtest-sym-5 (228 of 228) done in 31.24 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=30.78, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=8.39, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=6.54, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=4.65, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=3.18, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=1.87, yerr=0.0 ----------------------------- Slow Tests ------------------------------- Duration threshold (2x 95th %ile): 9.31 sec Found 7 slow tests (17 suppressed): QS/regtest-pao-2/H2O_pao_fock.inp ( 13.13 sec) QS/regtest-pao-2/H2O_pao_gth.inp ( 13.51 sec) QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp ( 11.39 sec) QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp ( 11.27 sec) QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp ( 9.96 sec) SE/regtest-2-2/c2h5cl.inp ( 14.76 sec) SE/regtest-2-1/hcl_ot.inp ( 10.92 sec) ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3065 Total number of tests 3065 Summary: correct: 3065 / 3065; 10min Status: OK *************************** Testing ended ****************************** + exit 0 Removing intermediate container fda1b4cf8adb ---> 1eba93d65397 Step 22/23 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 9ecb3daa095f Removing intermediate container 9ecb3daa095f ---> 137dd3e822d7 Step 23/23 : ENTRYPOINT [] ---> Running in 2a9bb5365743 Removing intermediate container 2a9bb5365743 ---> bd416a854f3c [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built bd416a854f3c Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-cmake:master Pushing new image... done. #################### Running Image cp2k-cmake #################### EndDate: 2023-12-11 07:05:38+00:00