StartDate: 2021-07-28 20:35:41+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info Trying to pull image cp2k-toolchain-gcc5... image not found. #################### Building Image cp2k-toolchain-gcc5 #################### Dockerfile: /tools/toolchain/Dockerfile.ubuntu_nompi Build-Args: LIBINT_LMAX=4 GCC_VERSION=5 BASE_IMAGE=ubuntu:18.04 Sending build context to Docker daemon 510kB Step 1/13 : ARG BASE_IMAGE=ubuntu:20.04 Step 2/13 : FROM ${BASE_IMAGE} 18.04: Pulling from library/ubuntu feac53061382: Pulling fs layer feac53061382: Verifying Checksum feac53061382: Download complete feac53061382: Pull complete Digest: sha256:7bd7a9ca99f868bf69c4b6212f64f2af8e243f97ba13abb3e641e03a7ceb59e8 Status: Downloaded newer image for ubuntu:18.04 ---> 39a8cfeef173 Step 3/13 : ARG GCC_VERSION=9 ---> Running in 017ef5dab09d Removing intermediate container 017ef5dab09d ---> 5c1c84d63fa3 Step 4/13 : ARG LIBINT_LMAX=5 ---> Running in a87ef8ebbdd0 Removing intermediate container a87ef8ebbdd0 ---> 3fefe32d8f47 Step 5/13 : USER root ---> Running in 75ac0b1d54d0 Removing intermediate container 75ac0b1d54d0 ---> b00096ebd557 Step 6/13 : COPY ./install_requirements_ubuntu.sh . ---> 991d938f9796 Step 7/13 : RUN ./install_requirements_ubuntu.sh ---> Running in 1bf5b148a39a Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libssl1.1:amd64. 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Unpacking libtool-bin (2.4.6-2) ... Selecting previously unselected package pkg-config. Preparing to unpack .../91-pkg-config_0.29.1-0ubuntu2_amd64.deb ... Unpacking pkg-config (0.29.1-0ubuntu2) ... Selecting previously unselected package unzip. Preparing to unpack .../92-unzip_6.0-21ubuntu1.1_amd64.deb ... Unpacking unzip (6.0-21ubuntu1.1) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../93-zlib1g-dev_1%3a1.2.11.dfsg-0ubuntu2_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.2.11.dfsg-0ubuntu2) ... Setting up libquadmath0:amd64 (8.4.0-1ubuntu1~18.04) ... Setting up libgomp1:amd64 (8.4.0-1ubuntu1~18.04) ... Setting up libatomic1:amd64 (8.4.0-1ubuntu1~18.04) ... Setting up readline-common (7.0-3) ... Setting up git-man (1:2.17.1-1ubuntu0.8) ... Setting up libicu60:amd64 (60.2-3ubuntu3.1) ... Setting up libcc1-0:amd64 (8.4.0-1ubuntu1~18.04) ... Setting up less (487-0.1) ... Setting up make (4.1-9.1ubuntu1) ... Setting up libnghttp2-14:amd64 (1.30.0-1ubuntu1) ... Setting up mime-support (3.60ubuntu1) ... Setting up xxd (2:8.0.1453-1ubuntu1.4) ... Setting up libsigsegv2:amd64 (2.12-1) ... Setting up libldap-common (2.4.45+dfsg-1ubuntu1.10) ... Setting up libreadline7:amd64 (7.0-3) ... Setting up libpsl5:amd64 (0.19.1-5build1) ... Setting up libtsan0:amd64 (8.4.0-1ubuntu1~18.04) ... Setting up libglib2.0-0:amd64 (2.56.4-0ubuntu0.18.04.8) ... No schema files found: doing nothing. Setting up libsasl2-modules-db:amd64 (2.1.27~101-g0780600+dfsg-3ubuntu2.3) ... Setting up unzip (6.0-21ubuntu1.1) ... Setting up linux-libc-dev:amd64 (4.15.0-151.157) ... Setting up libmpfr6:amd64 (4.0.1-1) ... Setting up libsasl2-2:amd64 (2.1.27~101-g0780600+dfsg-3ubuntu2.3) ... Setting up libgc1c2:amd64 (1:7.4.2-8ubuntu1) ... Setting up libroken18-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-1) ... Setting up perl-modules-5.26 (5.26.1-6ubuntu0.5) ... Setting up m4 (1.4.18-1) ... Setting up libgdbm5:amd64 (1.14.1-6) ... Setting up libkrb5support0:amd64 (1.16-2ubuntu0.2) ... Setting up libxml2:amd64 (2.9.4+dfsg1-6.1ubuntu1.4) ... Setting up libmagic-mgc (1:5.32-2ubuntu0.4) ... Setting up libmagic1:amd64 (1:5.32-2ubuntu0.4) ... Setting up liblsan0:amd64 (8.4.0-1ubuntu1~18.04) ... Setting up gcc-7-base:amd64 (7.5.0-3ubuntu1~18.04) ... Setting up binutils-common:amd64 (2.30-21ubuntu1~18.04.5) ... Setting up nano (2.9.3-2) ... 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 libmpx2:amd64 (8.4.0-1ubuntu1~18.04) ... Setting up patch (2.7.6-2ubuntu1.1) ... Setting up autotools-dev (20180224.1) ... Setting up xz-utils (5.2.2-1.3) ... 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 libheimbase1-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libltdl7:amd64 (2.4.6-2) ... Setting up openssl (1.1.1-1ubuntu2.1~18.04.9) ... Setting up wget (1.19.4-1ubuntu2.2) ... Setting up libopts25:amd64 (1:5.18.12-4) ... Setting up libsqlite3-0:amd64 (3.22.0-1ubuntu0.4) ... Setting up libmpc3:amd64 (1.1.0-1) ... Setting up libc-dev-bin (2.27-3ubuntu1.4) ... Setting up libgdbm-compat4:amd64 (1.14.1-6) ... Setting up libkeyutils1:amd64 (1.5.9-9.2ubuntu2) ... Setting up ca-certificates (20210119~18.04.1) ... Updating certificates in /etc/ssl/certs... 129 added, 0 removed; done. Setting up libc6-dev:amd64 (2.27-3ubuntu1.4) ... Setting up libitm1:amd64 (8.4.0-1ubuntu1~18.04) ... Setting up libmpdec2:amd64 (2.4.2-1ubuntu1) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-0ubuntu2) ... Setting up libisl19:amd64 (0.19-1) ... Setting up libpython3.6-stdlib:amd64 (3.6.9-1~18.04ubuntu1.4) ... Setting up libk5crypto3:amd64 (1.16-2ubuntu0.2) ... Setting up python3.6 (3.6.9-1~18.04ubuntu1.4) ... Setting up libwind0-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libasan4:amd64 (7.5.0-3ubuntu1~18.04) ... Setting up libbinutils:amd64 (2.30-21ubuntu1~18.04.5) ... Setting up libcilkrts5:amd64 (7.5.0-3ubuntu1~18.04) ... Setting up libasn1-8-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libubsan0:amd64 (7.5.0-3ubuntu1~18.04) ... Setting up libhcrypto4-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libopts25-dev:amd64 (1:5.18.12-4) ... Setting up file (1:5.32-2ubuntu0.4) ... Setting up libhx509-5-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libgcc-7-dev:amd64 (7.5.0-3ubuntu1~18.04) ... Setting up cpp-7 (7.5.0-3ubuntu1~18.04) ... Setting up libstdc++-7-dev:amd64 (7.5.0-3ubuntu1~18.04) ... Setting up libperl5.26:amd64 (5.26.1-6ubuntu0.5) ... Setting up guile-2.0-libs:amd64 (2.0.13+1-5ubuntu0.1) ... Setting up libkrb5-3:amd64 (1.16-2ubuntu0.2) ... Setting up libkrb5-26-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libheimntlm0-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up binutils-x86-64-linux-gnu (2.30-21ubuntu1~18.04.5) ... Setting up libpython3-stdlib:amd64 (3.6.7-1~18.04) ... Setting up cpp (4:7.4.0-1ubuntu2.3) ... Setting up python3 (3.6.7-1~18.04) ... Setting up libgssapi-krb5-2:amd64 (1.16-2ubuntu0.2) ... Setting up perl (5.26.1-6ubuntu0.5) ... Setting up binutils (2.30-21ubuntu1~18.04.5) ... Setting up libgssapi3-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up gcc-7 (7.5.0-3ubuntu1~18.04) ... Setting up liberror-perl (0.17025-1) ... Setting up g++-7 (7.5.0-3ubuntu1~18.04) ... Setting up autogen (1:5.18.12-4) ... Setting up libdpkg-perl (1.19.0.5ubuntu2.3) ... Setting up autoconf (2.69-11) ... Setting up gcc (4:7.4.0-1ubuntu2.3) ... Setting up dpkg-dev (1.19.0.5ubuntu2.3) ... Setting up libldap-2.4-2:amd64 (2.4.45+dfsg-1ubuntu1.10) ... Setting up automake (1:1.15.1-3ubuntu2) ... update-alternatives: using /usr/bin/automake-1.15 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-1.15.1.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-1.15.1.gz (of link group automake) doesn't exist Setting up g++ (4:7.4.0-1ubuntu2.3) ... 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 libtool (2.4.6-2) ... Setting up libtool-bin (2.4.6-2) ... Setting up libcurl3-gnutls:amd64 (7.58.0-2ubuntu3.14) ... Setting up pkg-config (0.29.1-0ubuntu2) ... Setting up git (1:2.17.1-1ubuntu0.8) ... Processing triggers for libc-bin (2.27-3ubuntu1.4) ... Processing triggers for ca-certificates (20210119~18.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Removing intermediate container 1bf5b148a39a ---> 9e3eba4a7492 Step 8/13 : RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && apt-get update -qq && apt-get install -qq --no-install-recommends cmake gcc-${GCC_VERSION} g++-${GCC_VERSION} gfortran-${GCC_VERSION} fftw3-dev libopenblas-dev libgsl-dev libhdf5-dev && rm -rf /var/lib/apt/lists/* ---> Running in 06eed940e3b1 debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package multiarch-support. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 12712 files and directories currently installed.) Preparing to unpack .../multiarch-support_2.27-3ubuntu1.4_amd64.deb ... Unpacking multiarch-support (2.27-3ubuntu1.4) ... Setting up multiarch-support (2.27-3ubuntu1.4) ... Selecting previously unselected package libjpeg-turbo8:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 12715 files and directories currently installed.) Preparing to unpack .../00-libjpeg-turbo8_1.5.2-0ubuntu5.18.04.4_amd64.deb ... Unpacking libjpeg-turbo8:amd64 (1.5.2-0ubuntu5.18.04.4) ... Selecting previously unselected package liblzo2-2:amd64. Preparing to unpack .../01-liblzo2-2_2.08-1.2_amd64.deb ... Unpacking liblzo2-2:amd64 (2.08-1.2) ... Selecting previously unselected package cmake-data. Preparing to unpack .../02-cmake-data_3.10.2-1ubuntu2.18.04.2_all.deb ... Unpacking cmake-data (3.10.2-1ubuntu2.18.04.2) ... Selecting previously unselected package libarchive13:amd64. Preparing to unpack .../03-libarchive13_3.2.2-3.1ubuntu0.7_amd64.deb ... Unpacking libarchive13:amd64 (3.2.2-3.1ubuntu0.7) ... Selecting previously unselected package libcurl4:amd64. Preparing to unpack .../04-libcurl4_7.58.0-2ubuntu3.14_amd64.deb ... Unpacking libcurl4:amd64 (7.58.0-2ubuntu3.14) ... Selecting previously unselected package libjsoncpp1:amd64. Preparing to unpack .../05-libjsoncpp1_1.7.4-3_amd64.deb ... Unpacking libjsoncpp1:amd64 (1.7.4-3) ... Selecting previously unselected package librhash0:amd64. Preparing to unpack .../06-librhash0_1.3.6-2_amd64.deb ... Unpacking librhash0:amd64 (1.3.6-2) ... Selecting previously unselected package libuv1:amd64. Preparing to unpack .../07-libuv1_1.18.0-3_amd64.deb ... Unpacking libuv1:amd64 (1.18.0-3) ... Selecting previously unselected package cmake. Preparing to unpack .../08-cmake_3.10.2-1ubuntu2.18.04.2_amd64.deb ... Unpacking cmake (3.10.2-1ubuntu2.18.04.2) ... Selecting previously unselected package gcc-5-base:amd64. Preparing to unpack .../09-gcc-5-base_5.5.0-12ubuntu1_amd64.deb ... Unpacking gcc-5-base:amd64 (5.5.0-12ubuntu1) ... Selecting previously unselected package libisl15:amd64. Preparing to unpack .../10-libisl15_0.18-4_amd64.deb ... Unpacking libisl15:amd64 (0.18-4) ... Selecting previously unselected package cpp-5. Preparing to unpack .../11-cpp-5_5.5.0-12ubuntu1_amd64.deb ... Unpacking cpp-5 (5.5.0-12ubuntu1) ... Selecting previously unselected package libasan2:amd64. Preparing to unpack .../12-libasan2_5.5.0-12ubuntu1_amd64.deb ... Unpacking libasan2:amd64 (5.5.0-12ubuntu1) ... Selecting previously unselected package libmpx0:amd64. Preparing to unpack .../13-libmpx0_5.5.0-12ubuntu1_amd64.deb ... Unpacking libmpx0:amd64 (5.5.0-12ubuntu1) ... Selecting previously unselected package libgcc-5-dev:amd64. Preparing to unpack .../14-libgcc-5-dev_5.5.0-12ubuntu1_amd64.deb ... Unpacking libgcc-5-dev:amd64 (5.5.0-12ubuntu1) ... Selecting previously unselected package gcc-5. Preparing to unpack .../15-gcc-5_5.5.0-12ubuntu1_amd64.deb ... Unpacking gcc-5 (5.5.0-12ubuntu1) ... Selecting previously unselected package libstdc++-5-dev:amd64. Preparing to unpack .../16-libstdc++-5-dev_5.5.0-12ubuntu1_amd64.deb ... Unpacking libstdc++-5-dev:amd64 (5.5.0-12ubuntu1) ... Selecting previously unselected package g++-5. Preparing to unpack .../17-g++-5_5.5.0-12ubuntu1_amd64.deb ... Unpacking g++-5 (5.5.0-12ubuntu1) ... Selecting previously unselected package gcc-6-base:amd64. Preparing to unpack .../18-gcc-6-base_6.5.0-2ubuntu1~18.04_amd64.deb ... Unpacking gcc-6-base:amd64 (6.5.0-2ubuntu1~18.04) ... Selecting previously unselected package libgfortran3:amd64. Preparing to unpack .../19-libgfortran3_6.5.0-2ubuntu1~18.04_amd64.deb ... Unpacking libgfortran3:amd64 (6.5.0-2ubuntu1~18.04) ... Selecting previously unselected package libgfortran-5-dev:amd64. Preparing to unpack .../20-libgfortran-5-dev_5.5.0-12ubuntu1_amd64.deb ... Unpacking libgfortran-5-dev:amd64 (5.5.0-12ubuntu1) ... Selecting previously unselected package gfortran-5. Preparing to unpack .../21-gfortran-5_5.5.0-12ubuntu1_amd64.deb ... Unpacking gfortran-5 (5.5.0-12ubuntu1) ... Selecting previously unselected package hdf5-helpers. Preparing to unpack .../22-hdf5-helpers_1.10.0-patch1+docs-4_amd64.deb ... Unpacking hdf5-helpers (1.10.0-patch1+docs-4) ... Selecting previously unselected package libaec0:amd64. Preparing to unpack .../23-libaec0_0.3.2-2_amd64.deb ... Unpacking libaec0:amd64 (0.3.2-2) ... Selecting previously unselected package libfftw3-double3:amd64. Preparing to unpack .../24-libfftw3-double3_3.3.7-1_amd64.deb ... Unpacking libfftw3-double3:amd64 (3.3.7-1) ... Selecting previously unselected package libfftw3-long3:amd64. Preparing to unpack .../25-libfftw3-long3_3.3.7-1_amd64.deb ... Unpacking libfftw3-long3:amd64 (3.3.7-1) ... Selecting previously unselected package libfftw3-quad3:amd64. Preparing to unpack .../26-libfftw3-quad3_3.3.7-1_amd64.deb ... Unpacking libfftw3-quad3:amd64 (3.3.7-1) ... Selecting previously unselected package libfftw3-single3:amd64. Preparing to unpack .../27-libfftw3-single3_3.3.7-1_amd64.deb ... Unpacking libfftw3-single3:amd64 (3.3.7-1) ... Selecting previously unselected package libfftw3-bin. Preparing to unpack .../28-libfftw3-bin_3.3.7-1_amd64.deb ... Unpacking libfftw3-bin (3.3.7-1) ... Selecting previously unselected package libfftw3-dev:amd64. Preparing to unpack .../29-libfftw3-dev_3.3.7-1_amd64.deb ... Unpacking libfftw3-dev:amd64 (3.3.7-1) ... Selecting previously unselected package libgfortran4:amd64. Preparing to unpack .../30-libgfortran4_7.5.0-3ubuntu1~18.04_amd64.deb ... Unpacking libgfortran4:amd64 (7.5.0-3ubuntu1~18.04) ... Selecting previously unselected package libgslcblas0:amd64. Preparing to unpack .../31-libgslcblas0_2.4+dfsg-6_amd64.deb ... Unpacking libgslcblas0:amd64 (2.4+dfsg-6) ... Selecting previously unselected package libgsl23:amd64. Preparing to unpack .../32-libgsl23_2.4+dfsg-6_amd64.deb ... Unpacking libgsl23:amd64 (2.4+dfsg-6) ... Selecting previously unselected package libgsl-dev. Preparing to unpack .../33-libgsl-dev_2.4+dfsg-6_amd64.deb ... Unpacking libgsl-dev (2.4+dfsg-6) ... Selecting previously unselected package libsz2:amd64. Preparing to unpack .../34-libsz2_0.3.2-2_amd64.deb ... Unpacking libsz2:amd64 (0.3.2-2) ... Selecting previously unselected package libhdf5-100:amd64. Preparing to unpack .../35-libhdf5-100_1.10.0-patch1+docs-4_amd64.deb ... Unpacking libhdf5-100:amd64 (1.10.0-patch1+docs-4) ... Selecting previously unselected package libhdf5-cpp-100:amd64. Preparing to unpack .../36-libhdf5-cpp-100_1.10.0-patch1+docs-4_amd64.deb ... Unpacking libhdf5-cpp-100:amd64 (1.10.0-patch1+docs-4) ... Selecting previously unselected package libjpeg-turbo8-dev:amd64. Preparing to unpack .../37-libjpeg-turbo8-dev_1.5.2-0ubuntu5.18.04.4_amd64.deb ... Unpacking libjpeg-turbo8-dev:amd64 (1.5.2-0ubuntu5.18.04.4) ... Selecting previously unselected package libjpeg8:amd64. Preparing to unpack .../38-libjpeg8_8c-2ubuntu8_amd64.deb ... Unpacking libjpeg8:amd64 (8c-2ubuntu8) ... Selecting previously unselected package libjpeg8-dev:amd64. Preparing to unpack .../39-libjpeg8-dev_8c-2ubuntu8_amd64.deb ... Unpacking libjpeg8-dev:amd64 (8c-2ubuntu8) ... Selecting previously unselected package libjpeg-dev:amd64. Preparing to unpack .../40-libjpeg-dev_8c-2ubuntu8_amd64.deb ... Unpacking libjpeg-dev:amd64 (8c-2ubuntu8) ... Selecting previously unselected package libaec-dev:amd64. Preparing to unpack .../41-libaec-dev_0.3.2-2_amd64.deb ... Unpacking libaec-dev:amd64 (0.3.2-2) ... Selecting previously unselected package libhdf5-dev. Preparing to unpack .../42-libhdf5-dev_1.10.0-patch1+docs-4_amd64.deb ... Unpacking libhdf5-dev (1.10.0-patch1+docs-4) ... Selecting previously unselected package libopenblas-base:amd64. Preparing to unpack .../43-libopenblas-base_0.2.20+ds-4_amd64.deb ... Unpacking libopenblas-base:amd64 (0.2.20+ds-4) ... Selecting previously unselected package libopenblas-dev:amd64. Preparing to unpack .../44-libopenblas-dev_0.2.20+ds-4_amd64.deb ... Unpacking libopenblas-dev:amd64 (0.2.20+ds-4) ... Setting up libaec0:amd64 (0.3.2-2) ... Setting up libgfortran4:amd64 (7.5.0-3ubuntu1~18.04) ... Setting up libuv1:amd64 (1.18.0-3) ... Setting up gcc-6-base:amd64 (6.5.0-2ubuntu1~18.04) ... Setting up libcurl4:amd64 (7.58.0-2ubuntu3.14) ... Setting up cmake-data (3.10.2-1ubuntu2.18.04.2) ... Setting up libjpeg-turbo8:amd64 (1.5.2-0ubuntu5.18.04.4) ... Setting up libfftw3-double3:amd64 (3.3.7-1) ... Setting up librhash0:amd64 (1.3.6-2) ... Setting up libfftw3-quad3:amd64 (3.3.7-1) ... Setting up libisl15:amd64 (0.18-4) ... Setting up libjpeg-turbo8-dev:amd64 (1.5.2-0ubuntu5.18.04.4) ... Setting up libfftw3-single3:amd64 (3.3.7-1) ... Setting up libgslcblas0:amd64 (2.4+dfsg-6) ... Setting up libfftw3-long3:amd64 (3.3.7-1) ... Setting up hdf5-helpers (1.10.0-patch1+docs-4) ... Setting up gcc-5-base:amd64 (5.5.0-12ubuntu1) ... Setting up liblzo2-2:amd64 (2.08-1.2) ... Setting up libsz2:amd64 (0.3.2-2) ... Setting up libjpeg8:amd64 (8c-2ubuntu8) ... Setting up libopenblas-base:amd64 (0.2.20+ds-4) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode Setting up libjsoncpp1:amd64 (1.7.4-3) ... Setting up libfftw3-bin (3.3.7-1) ... Setting up libhdf5-100:amd64 (1.10.0-patch1+docs-4) ... Setting up libmpx0:amd64 (5.5.0-12ubuntu1) ... Setting up libgsl23:amd64 (2.4+dfsg-6) ... Setting up libgsl-dev (2.4+dfsg-6) ... Setting up libarchive13:amd64 (3.2.2-3.1ubuntu0.7) ... Setting up libgfortran3:amd64 (6.5.0-2ubuntu1~18.04) ... Setting up libaec-dev:amd64 (0.3.2-2) ... Setting up libasan2:amd64 (5.5.0-12ubuntu1) ... Setting up libjpeg8-dev:amd64 (8c-2ubuntu8) ... Setting up libjpeg-dev:amd64 (8c-2ubuntu8) ... Setting up libgcc-5-dev:amd64 (5.5.0-12ubuntu1) ... Setting up libfftw3-dev:amd64 (3.3.7-1) ... Setting up libopenblas-dev:amd64 (0.2.20+ds-4) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas/libblas.so to provide /usr/lib/x86_64-linux-gnu/libblas.so (libblas.so-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas/liblapack.so to provide /usr/lib/x86_64-linux-gnu/liblapack.so (liblapack.so-x86_64-linux-gnu) in auto mode Setting up cmake (3.10.2-1ubuntu2.18.04.2) ... Setting up cpp-5 (5.5.0-12ubuntu1) ... Setting up libstdc++-5-dev:amd64 (5.5.0-12ubuntu1) ... Setting up libhdf5-cpp-100:amd64 (1.10.0-patch1+docs-4) ... Setting up libhdf5-dev (1.10.0-patch1+docs-4) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/x86_64-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode Setting up libgfortran-5-dev:amd64 (5.5.0-12ubuntu1) ... Setting up gcc-5 (5.5.0-12ubuntu1) ... Setting up g++-5 (5.5.0-12ubuntu1) ... Setting up gfortran-5 (5.5.0-12ubuntu1) ... Processing triggers for libc-bin (2.27-3ubuntu1.4) ... Removing intermediate container 06eed940e3b1 ---> 1112010cb0a3 Step 9/13 : RUN ln -sf gcc-${GCC_VERSION} /usr/bin/gcc && ln -sf g++-${GCC_VERSION} /usr/bin/g++ && ln -sf gfortran-${GCC_VERSION} /usr/bin/gfortran ---> Running in 20717ac51c22 Removing intermediate container 20717ac51c22 ---> b6c9f0c8dae1 Step 10/13 : WORKDIR /opt/cp2k-toolchain ---> Running in 6c2052adeed9 Removing intermediate container 6c2052adeed9 ---> fd73c4803145 Step 11/13 : COPY ./scripts ./scripts ---> d898a5c973bf Step 12/13 : COPY ./install_cp2k_toolchain.sh . ---> 6e0d3eb2f24a Step 13/13 : RUN ./install_cp2k_toolchain.sh --mpi-mode=no --with-gcc=system --with-cmake=system --with-fftw=system --with-openblas=system --with-gsl=system --with-hdf5=system --with-libxc=install --with-libxsmm=install --with-libint=install --libint-lmax=${LIBINT_LMAX} && rm -rf ./build ---> Running in 22da58b4b902 WARNING: (./install_cp2k_toolchain.sh, line 329) No MPI installation detected on your system. Ignore this message if you are using Cray Linux Environment Not using MPI, so scalapack is disabled. Not using MPI, so ELPA is disabled. Not using MPI, so PEXSI is disabled. Not using MPI, so sirius is disabled Not using MPI, so cosma is disabled Compiling with 32 processes. ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step gcc took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.10.tar.gz: OK Checksum of OpenBLAS-0.3.10.tar.gz Ok OpenBLAS detected LIBCORE = haswell OpenBLAS detected ARCH = x86_64 ==================== Finding CMake from system paths ==================== path to cmake is /usr/bin/cmake Step cmake took 0.00 seconds. ==================== Finding LAPACK from system paths ==================== libopenblas is found in ld search path Step openblas took 0.00 seconds. ==================== Finding FFTW from system paths ==================== libfftw3 is found in ld search path libfftw3_omp is found in ld search path Found include directory /usr/include Step fftw took 0.00 seconds. ==================== Installing LIBINT ==================== libint-v2.6.0-cp2k-lmax-4.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-4.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4 Step libint took 185.00 seconds. ==================== Installing LIBXC ==================== libxc-5.1.5.tar.gz: OK Checksum of libxc-5.1.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-5.1.5 Step libxc took 54.00 seconds. Step libsmm took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.16.1.tar.gz: OK Checksum of libxsmm-1.16.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.16.1 Step libxsmm took 17.00 seconds. Step scalapack took 0.00 seconds. Step cosma took 0.00 seconds. WARNING: (./scripts/stage5/install_elpa.sh, line 37) MPI is disabled, skipping elpa installation Step ptscotch took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 0.00 seconds. Step quip took 0.00 seconds. ==================== Finding gsl from system paths ==================== path to pkg-config is /usr/bin/pkg-config Step gsl took 0.00 seconds. Step plumed took 0.00 seconds. ==================== Finding hdf5 from system paths ==================== path to pkg-config is /usr/bin/pkg-config Step hdf5 took 0.00 seconds. Step libvdwxc took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.16.0.tar.gz: OK Checksum of spglib-1.16.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.0 Step spglib took 6.00 seconds. ==================== Installing libvori ==================== libvori-210412.tar.gz: OK Checksum of libvori-210412.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-210412 Step libvori took 64.00 seconds. Step spfft took 0.00 seconds. Step spla took 0.00 seconds. WARNING: (./scripts/stage8/install_sirius.sh, line 22) MPI is disabled, skipping sirius installation ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container 22da58b4b902 ---> 960fba4e1f7c Successfully built 960fba4e1f7c Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc5-arch-b51:gittree-64619e9-buildargs-81344fe Pushing image cp2k-toolchain-gcc5... done. Trying to pull image cp2k-gcc5... image not found. #################### Building Image cp2k-gcc5 #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc5-arch-b51:gittree-64619e9-buildargs-81344fe Sending build context to Docker daemon 73.73kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 960fba4e1f7c Step 3/9 : WORKDIR /workspace ---> Running in 49af2939098b Removing intermediate container 49af2939098b ---> bcbe5799f1f0 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 9b018aab1902 Step 5/9 : RUN ./install_basics.sh ---> Running in c8ddb894dac3 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 16800 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1.1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1.1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1.1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Processing triggers for libc-bin (2.27-3ubuntu1.4) ... done. Cloning cp2k repository... done. Removing intermediate container c8ddb894dac3 ---> 7f9a366d34ea Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 35fc1d7519ac Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in e3b282e30003 './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' Warming cache by trying to compile... done. Removing intermediate container e3b282e30003 ---> 30acf708f79b Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> d46b29d9c836 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 14aefc229a08 Removing intermediate container 14aefc229a08 ---> 28efd1899542 Successfully built 28efd1899542 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc5-arch-b51:gittree-731eb6e-buildargs-22c353d Pushing image cp2k-gcc5... done. #################### Running Image cp2k-gcc5 #################### ========== Fetching Git Commit ========== CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 58 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Wed Jul 28 20:54:23 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Offload: Add timing ranges and mem_info --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115520 115520 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB -D__LIBVORI # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.5/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.5/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.5/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. GNU Fortran comes with NO WARRANTY, to the extent permitted by law. You may redistribute copies of GNU Fortran under the terms of the GNU General Public License. For more information about these matters, see the file named COPYING =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/make.out) make -j 32 ARCH=local VERSION=ssmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp : linux-vdso.so.1 (0x00007ffdcab77000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f6aa26f3000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f6aa24d4000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f6aa20d2000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f6aa1ecb000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f6a9fc25000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f6a9f89c000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007f6a9f56b000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f6a9f1cd000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f6a9ef9e000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f6a9ed86000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f6a9e995000) /lib64/ld-linux-x86-64.so.2 (0x00007f6aa7011000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f6a9e5b6000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f6a9e376000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib libvori libbqb Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping Fist/regtest-quip : missing required feature : quip Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/test/UNIT/parallel_rng_types_unittest (1 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/UNIT/parallel_rng_types_unittest (1 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/test/UNIT/memory_utilities_unittest (2 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/UNIT/memory_utilities_unittest (2 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/test/UNIT/libcp2k_unittest (3 of 263) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/test/UNIT/grid_unittest (4 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/LIBTEST/libvori (5 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/LIBTEST/libbqb (6 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-5 (7 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Pimd/regtest-1 (8 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/UNIT/libcp2k_unittest (3 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/UNIT/grid_unittest (4 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Pimd/regtest-2 (9 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-2 (10 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-embed (11 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rpa-cubic-scaling (12 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kp-2 (13 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-gapw (14 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-scc-2 (15 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-p-efield (16 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-debug-1 (17 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-debug-2 (18 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-4 (19 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pod (20 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/LIBTEST/libvori test_01.inp - OK ( 14.33 sec) test_02.inp - OK ( 25.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/LIBTEST/libvori (5 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-2-3 (21 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/LIBTEST/libbqb test_01.inp - OK ( 46.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/LIBTEST/libbqb (6 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-scc (22 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331193622E+02 OK ( 37.38 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 37.45 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 13.35 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 14.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-debug-2 (18 of 263) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-xastdp (23 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 14.12 sec) helium-pbe-4A.inp -5.08059541386072 OK ( 17.68 sec) helium-pbe-5A.inp -5.08297666383891 OK ( 10.09 sec) ethylene-pbe-4A.inp -26.56120428945603 OK ( 16.62 sec) furane-pbe-4A.inp -80.83277823390642 OK ( 45.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pod (20 of 263) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx (24 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 10.88 sec) h2o_polar.inp 0.164538039002E+02 OK ( 12.54 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.91 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 9.48 sec) h2o_gga.inp 0.163373158129E+02 OK ( 29.27 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 33.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-debug-1 (17 of 263) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-diag (25 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.88 sec) base2.inp -4.08611630192434 OK ( 4.15 sec) base3.inp -4.08519715577319 OK ( 10.08 sec) str1.inp -4.08612900850098 OK ( 9.57 sec) str2.inp -32.67544573650540 OK ( 48.33 sec) str3.inp -4.08521550626912 OK ( 44.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-scc-2 (15 of 263) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rel (26 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918420 OK ( 10.29 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918418 OK ( 10.29 sec) CH3-BP-CAUCHY.inp -7.34857884918420 OK ( 11.71 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959339 OK ( 6.00 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 12.50 sec) H2O-ADMMP-OPTX.inp -16.84585714177488 OK ( 3.51 sec) O2-triplet-ADMMS.inp -31.32005439204778 OK ( 29.62 sec) MD-1.inp -8.05212222518283 OK ( 23.92 sec) H2-geo-ALL.inp -1.15560300364986 OK ( 13.91 sec) MD-2-ALL.inp -8.05318571872199 OK ( 16.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-gapw (14 of 263) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-debug-3 (27 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861221 OK ( 2.46 sec) H2O-field-gopt-lsd.inp -16.84348812829912 OK ( 4.73 sec) H2O-field.inp -15.90320150373304 OK ( 0.98 sec) H2O-field-lsd.inp -15.92914916395201 OK ( 1.43 sec) HF-field.inp -24.70767796237120 OK ( 5.40 sec) HF-field-gopt.inp -24.70292863028886 OK ( 15.74 sec) HF-field-debug.inp - OK ( 26.91 sec) HF-dfilter-debug.inp - OK ( 15.52 sec) HF-dfield-gopt.inp -24.70417205608726 OK ( 10.42 sec) HF-dfield.inp -24.70404339826432 OK ( 5.81 sec) HF-dfield-debug.inp - OK ( 24.21 sec) HF-loc-field.inp -24.70412191165733 OK ( 5.39 sec) HF-loc-field-gopt.inp -24.72100063320885 OK ( 13.03 sec) HF-loc-field-debug.inp - OK ( 12.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-p-efield (16 of 263) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw2x (28 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.44 sec) hcn_ts_r.inp 0.0841824082 OK ( 4.54 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.26 sec) hcn_ts_fix_e.inp -0.0641024037 OK ( 8.27 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.31 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.81 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 9.05 sec) hcn_md.inp -16.50121471895412 OK ( 5.93 sec) hcn_meta_coord.inp -16.65113632013801 OK ( 6.79 sec) hcn_meta_chaincoord.inp -16.64019903493705 OK ( 6.60 sec) hcn_meta_chaincoord_kind.inp -16.64019903493703 OK ( 6.32 sec) H2O_meta_pop.inp -17.15519748674674 OK ( 5.91 sec) H2O_meta_langevin.inp -17.16840569895152 OK ( 7.07 sec) Au13ico_mtd.inp -433.32355790138655 OK ( 18.14 sec) Au12_rmsd_AB_mtd.inp -397.79481882170023 OK ( 13.08 sec) Au12_rmsd_A_mtd.inp -397.77606915974724 OK ( 13.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-2-3 (21 of 263) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ls-rtp (29 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594926 OK ( 8.38 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840161075 OK ( 7.82 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268143 OK ( 4.88 sec) Cubic_RPA_CH3.inp -7.414901056475420 OK ( 11.19 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950718 OK ( 6.71 sec) RPA_kpoints_H2O.inp -17.384612021186435 OK ( 41.94 sec) RPA_kpoints_H2O_batched.inp -17.384612021323438 OK ( 87.36 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519445 OK ( 18.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rpa-cubic-scaling (12 of 263) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-qps (30 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329226 OK ( 1.32 sec) H2O_pao_exp.inp -17.202700832968361 OK ( 11.33 sec) H2O_pao_fock.inp -17.202700809208736 OK ( 22.82 sec) H2O_pao_rotinv.inp -17.202692125258196 OK ( 50.06 sec) H2O_pao_eq_prim.inp -17.202700829854855 OK ( 1.02 sec) H2O_pao_gth.inp -17.202684748187757 OK ( 22.30 sec) H2O_pao_exp_cluster.inp -17.202700830167213 OK ( 1.05 sec) H2O_pao_exp_cluster_sp.inp -17.202701914461944 OK ( 0.76 sec) H2O_pao_exp_sp.inp -17.202700341083769 OK ( 0.75 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.40 sec) H2O_pao_exp_hybrid.inp -17.202700830087171 OK ( 4.07 sec) H2O_pao_fock_hybrid.inp -17.202700806801605 OK ( 5.36 sec) H2O_pao_rotinv_hybrid.inp -17.202694072270372 OK ( 16.55 sec) H2O_pao_gth_hybrid.inp -17.202681595947638 OK ( 2.34 sec) H2O_ref2.inp -17.202822380856801 OK ( 1.54 sec) H2O_pao_rotinv_restart.inp -17.202811345566104 OK ( 1.47 sec) H2O_pao_check_grad.inp - OK ( 10.18 sec) H2O_pao_mixing.inp -17.204697953018268 OK ( 12.33 sec) H2O_pao_minimal.inp -17.140031230471727 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-2 (10 of 263) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-pseudo (31 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 1.18 sec) H2O-6.inp -17.14603641519600 OK ( 0.44 sec) H2-geo-1.inp -0.58531808516552 OK ( 1.30 sec) H2-geo-2.inp -1.12365243716354 OK ( 3.76 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.63 sec) H2-geo-4.inp -1.09108573600833 OK ( 8.26 sec) H2-geo-5.inp -1.15154865139810 OK ( 16.78 sec) Cu.inp -64.51883502594852 OK ( 1.47 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.90 sec) H2O-debug-2.inp -16.00183627257293 OK ( 1.55 sec) H2O-debug-3.inp -15.74262975093195 OK ( 0.95 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.84 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 6.26 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 13.42 sec) H2O-debug-7.inp -34.01122049555050 OK ( 11.86 sec) C2H4-meta.inp -14.34735860769570 OK ( 1.18 sec) test-pdb.inp -115.77996962516339 OK ( 3.23 sec) H2O+SC.inp - OK ( 2.24 sec) spin_restraint.inp -4.63868802466665 OK ( 2.90 sec) H2O-meta_g.inp -17.16168353866058 OK ( 4.53 sec) H2O-meta_hydro.inp -77.65379785769215 OK ( 5.38 sec) H2O-7.inp -17.14737299451046 OK ( 1.80 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 1.23 sec) H2O_wavelet_free2.inp -16.58217277110944 OK ( 1.32 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.23 sec) NO2-EFG-1.inp 0.2895206349781532E+00 OK ( 1.04 sec) H2O-8.inp -16.99998002342145 OK ( 1.10 sec) H2O-9.inp -17.16151288984376 OK ( 6.73 sec) H.inp -0.40345508311902 OK ( 0.94 sec) basis_none_1.inp -17.10569678759868 OK ( 13.13 sec) basis_none_2.inp -17.11076726695867 OK ( 10.94 sec) cell-1.inp -21.0495583581 OK ( 0.95 sec) cell-2.inp -21.0496558677 OK ( 1.22 sec) He3_multi_ddapc.inp -7.33496693745995 OK ( 1.70 sec) N.inp -9.66927782045849 OK ( 0.73 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.81 sec) h2o-otdiag.inp -17.09951347030610 OK ( 2.85 sec) h2o-diag.inp -16.10105776251691 OK ( 0.41 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.88 sec) h2o-otdiag-lsd.inp -12.43939517338377 OK ( 2.76 sec) H2O-extpot.inp -17.140002715569008 OK ( 6.02 sec) H-extpot.inp 0.367583149161543 OK ( 2.66 sec) H2O-analytic_vee.inp -17.165089831918653 OK ( 8.33 sec) H2O-read_cube.inp -17.165069594404663 OK ( 2.89 sec) 2H2O_meta_welltemp.inp -34.16302155139743 OK ( 3.09 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 1.26 sec) H2O-gapw.inp -17.13880431623733 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-4 (19 of 263) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-7-1 (32 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 32.61 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 34.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-debug-3 (27 of 263) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/SE/regtest-force-mixing (33 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rel h2o-1.inp -75.93975427735519 OK ( 5.02 sec) h2o-2.inp -75.93978939364787 OK ( 5.05 sec) h2o-3.inp -75.94409355289093 OK ( 17.47 sec) h2o-4.inp -75.95928404007984 OK ( 18.49 sec) h2o-5.inp -75.51398967218005 OK ( 17.89 sec) Hg_rel.inp -19596.66535593851222 OK ( 26.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rel (26 of 263) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-8 (34 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.31 sec) ch2o-2.inp -5.75087368892706 OK ( 0.18 sec) ch2o-3.inp -5.75463060809440 OK ( 0.44 sec) H+.inp 0.23499952945092 OK ( 0.83 sec) ch2o-4.inp -5.75087369849491 OK ( 0.48 sec) ch2o-5.inp -5.75463063389098 OK ( 1.51 sec) ch2o.inp -5.75087391751536 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754636 OK ( 0.09 sec) co.inp -5.04980895105759 OK ( 0.06 sec) h2o-1.inp -130.55701160134765 OK ( 3.88 sec) h2o-2.inp -130.54671457542989 OK ( 2.86 sec) h2o-3.inp -130.53135445145841 OK ( 4.01 sec) h2o-4.inp -130.55701202522678 OK ( 4.19 sec) h2o.inp -130.41378131485675 OK ( 1.86 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.56 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.29 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.25 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.26 sec) ch2o-ot4.inp -5.71482283252280 OK ( 0.20 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.17 sec) h2o-5.inp -130.55701160134765 OK ( 4.51 sec) test-lsd.inp -5.75878702495213 OK ( 0.81 sec) fa_atprop.inp -5.75463073188988 OK ( 0.62 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.15 sec) h2o_atprop.inp -130.55609411129305 OK ( 12.52 sec) h2o_md.inp -130.43511524968491 OK ( 7.30 sec) h2o_emd.inp -4.06522754234820 OK ( 2.72 sec) h2o_rtp.inp -4.06552855730936 OK ( 1.10 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.12 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.93 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.33 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.66 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.98 sec) h2o_disp3.inp -130.76542984866680 OK ( 9.52 sec) h2o-6.inp -131.25337252595827 OK ( 10.82 sec) h2o-7.inp -131.26536755467666 OK ( 11.79 sec) h2o-atprop1.inp -130.77763634728404 OK ( 12.79 sec) h2o-atprop2.inp -131.68099550861831 OK ( 10.93 sec) h2o-atprop3.inp -131.33465894123006 OK ( 7.96 sec) c_kp1.inp -13.76936383448729 OK ( 11.09 sec) c_kp2.inp -13.76786043591554 OK ( 9.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-scc (22 of 263) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-1 (35 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846814 OK ( 2.41 sec) He2-cdft-diag-1.inp -4.526329437291811 OK ( 2.87 sec) He2-cdft-diag-2.inp -4.526329530761160 OK ( 2.81 sec) He2-mixed-cdft-diag-1.inp 444.493157682010 OK ( 2.24 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.91 sec) He2-mixed-cdft-diag-3.inp 444.493471275987 OK ( 2.27 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 1.99 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 2.07 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 1.93 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112698906 OK ( 2.54 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417831482 OK ( 2.60 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790087119 OK ( 2.10 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520437 OK ( 16.07 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492495 OK ( 14.06 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075421581 OK ( 18.58 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177496 OK ( 17.12 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401464 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-diag (25 of 263) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot (36 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385556399 OK ( 17.70 sec) H2O_H2_pbe_mp2.inp -18.317851247003318 OK ( 26.22 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814775 OK ( 8.07 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932261 OK ( 60.42 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711921 OK ( 8.53 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558190 OK ( 8.21 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 16.30 sec) H2O_H2_pbe_grid.inp -18.324624975505806 OK ( 16.33 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 6.81 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 6.79 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.49 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766190 OK ( 26.38 sec) H2O_H2_pbe_FAB.inp -18.382658543411104 OK ( 21.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-embed (11 of 263) done in 235.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-grad (37 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 44.61 sec) ice.inp -46.31849039724641 OK ( 13.95 sec) ice2.inp -46.30633640910419 OK ( 35.72 sec) Ru_geo.inp -7.01246011344053 OK ( 23.35 sec) ef_stress1.inp - OK ( 29.74 sec) ef_stress2.inp - OK ( 4.35 sec) ef_stress3.inp - OK ( 82.16 sec) ef_stress4.inp - OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-5 (7 of 263) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-plus_u (38 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 2.00 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.53 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.73 sec) H2O-B3LYP-full-restart.inp - OK ( 1.08 sec) CO-PBE0.inp 519.471902 OK ( 5.84 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 17.33 sec) H2O-32-ot_solver.inp 500.422869 OK ( 20.92 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.94 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.53 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.32 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 5.55 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 5.37 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 23.03 sec) CH3-PBE-uks.inp 265.243341 OK ( 18.70 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.36 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-xastdp (23 of 263) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-3 (39 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 11.38 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 10.55 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 7.67 sec) O2-HF-uks.inp 524.866496 OK ( 3.53 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 28.33 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 4.62 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.30 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 10.61 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 13.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw2x (28 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-1-3 (40 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 46.49 sec) Ar_2.inp -1055.79170847234809 OK ( 3.53 sec) Ar_3.inp -1055.30526447110969 OK ( 3.58 sec) Al_1_4.inp -8.27931596571905 OK ( 28.79 sec) H_sym.inp - OK ( 1.46 sec) cc1.inp -45.64761389790400 OK ( 35.23 sec) cc2.inp -46.03625569798456 OK ( 36.37 sec) C_bs.inp -11.26359819446579 OK ( 3.25 sec) C_band1.inp -45.08915810850809 OK ( 12.51 sec) C_band2.inp -45.08915810850809 OK ( 11.52 sec) C_band3.inp -45.08903830921229 OK ( 16.37 sec) ccn1.inp 12.8455 OK ( 11.75 sec) ccn2.inp 12.8456 OK ( 15.83 sec) ccn3.inp 3.7586 OK ( 5.72 sec) ccn4.inp 3.7586 OK ( 8.69 sec) cc2_lri.inp -55.63725191059411 OK ( 21.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kp-2 (13 of 263) done in 274.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ec (41 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089169 OK ( 2.54 sec) H2O-hfx-2.inp -75.88215405089171 OK ( 2.46 sec) H2O-hfx-3.inp -75.90339016479452 OK ( 2.17 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.92 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.24 sec) H2O_pw.inp -3.7204188635 OK ( 4.00 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.95 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.71 sec) 4H2O-disk.inp -301.75610704462451 OK ( 8.30 sec) 4H2O-mix-disk-ram.inp -301.75610704462400 OK ( 7.68 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462429 OK ( 19.07 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 17.33 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.53 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.21 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 1.95 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.93 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 5.82 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 5.19 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.39 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx (24 of 263) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-2-2 (42 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055958 OK ( 4.27 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 3.24 sec) H2O-ls-emd-ngs.inp -17.02550719537815 OK ( 1.66 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.86 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.64 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.76 sec) H2O-ls-emd-scf-restart.inp -17.08906866055958 OK ( 1.00 sec) H2O-ls-emd-mcweeny.inp -17.08906866055959 OK ( 3.38 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336596 OK ( 1.34 sec) emd-KG.inp -18.11820168769548 OK ( 2.52 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.21 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.08 sec) H2O-ls-emd-mixing.inp -17.08894042536787 OK ( 6.71 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 52.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ls-rtp (29 of 263) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rtp-3 (43 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 49.91 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 46.80 sec) w512_pint_nose.inp 9.5780711530210247 OK ( 3.20 sec) w512_pint_gle.inp -3.5646497002021280 OK ( 3.90 sec) w512_pint_pile.inp 3.1079980573537771 OK ( 5.89 sec) w512_pint_piglet.inp 218.99114652708670 OK ( 37.87 sec) w512_pint_qtb_fp0.inp 3.1097152626528901 OK ( 6.75 sec) w512_pint_qtb_fp1.inp 3.1102704018028318 OK ( 7.36 sec) w512_pint_qtb_fp1-1.restart 3.1548759203863170 OK ( 7.74 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.44 sec) he32_density.inp -2.1415575929544185E-005 OK ( 6.30 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 30.46 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.78 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 27.21 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 28.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Pimd/regtest-2 (9 of 263) done in 301.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-1 (44 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.02 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.40 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.74 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.71 sec) tmol.inp -41.90853885813245 OK ( 0.66 sec) h2.inp -1.03458111733093 OK ( 0.34 sec) h2_kab.inp -0.99816595710836 OK ( 0.37 sec) h2o-md.inp -185.14802701162756 OK ( 11.95 sec) h2o_str.inp -5.76547341028038 OK ( 3.37 sec) h2o-atprop.inp -185.16704903779581 OK ( 13.69 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.35 sec) si_geo.inp -14.55678348978412 OK ( 3.37 sec) si_kp.inp -14.75431646565681 OK ( 43.66 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.13 sec) ghost.inp -1.03458109975585 OK ( 0.18 sec) ghost_md.inp -2.07200767677060 OK ( 0.97 sec) fhpot.inp -2.07119936020657 OK ( 6.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-1 (35 of 263) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-1 (45 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.41 sec) H2O-rks-otcg.inp 0.00810424620798 OK ( 2.95 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.41 sec) H2O-uks-otcg.inp 0.00708256745104 OK ( 3.81 sec) H2O-rks-diag-mulliken.inp 0.04016461029713 OK ( 2.30 sec) H2O-rks-otcg-mulliken.inp 0.04016161493740 OK ( 5.79 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 2.68 sec) H2O-uks-otcg-mulliken.inp 0.04340807378192 OK ( 8.71 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 1.20 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.45 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 1.66 sec) H2O-uks-otcg-lowdin.inp 0.08365011953294 OK ( 1.63 sec) H2O-rks-u_ramping.inp 0.04016157904561 OK ( 6.73 sec) H2O-uks-u_ramping.inp 0.04016672559834 OK ( 11.74 sec) H2O-rks-u_ramping_reset.inp 0.04016030364909 OK ( 9.22 sec) H2O-uks-u_ramping_reset.inp 0.04016518518073 OK ( 15.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-plus_u (38 of 263) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-2-1 (46 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295860 OK ( 11.62 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158591 OK ( 34.42 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.08 sec) H2O-ADMMS.inp -16.85334183947313 OK ( 4.27 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905325 OK ( 30.46 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257251 OK ( 40.70 sec) O2-triplett-ADMMS.inp -31.21968910704854 OK ( 8.10 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-qps (30 of 263) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-as-1 (47 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.46 sec) C2H4.inp -13.40449179131761 OK ( 2.20 sec) He2_ddapc_constraint.inp -5.12409717641069 OK ( 2.64 sec) He2_ddapc_constraint-2.inp -45.93900971362466 OK ( 2.61 sec) He2_ddapc_constraint-3.inp -6.83736408165365 OK ( 3.18 sec) He2_none.inp -5.14307655580282 OK ( 1.31 sec) He2_none_full_all.inp -5.14633419449011 OK ( 3.00 sec) He2_none_full_single.inp -5.14635296460522 OK ( 2.75 sec) He2_none_full_inverse.inp -5.14635321491696 OK ( 2.58 sec) He2_lumos.inp - OK ( 7.15 sec) H2O-geo-ot-evals.inp -16.79779859561348 OK ( 1.07 sec) H2O-geo-ot-mols.inp -33.56384349082023 OK ( 2.14 sec) H2O-geo-ot-pdos.inp -17.11010057083337 OK ( 3.56 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 3.04 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 5.19 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 5.91 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 5.11 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 3.94 sec) sic_ddapc_rt.inp -13.49756236387131 OK ( 1.36 sec) He2_ddapc_constraint-4.inp -5.11306984458352 OK ( 2.36 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 12.72 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 7.09 sec) sic_energy.inp -16.68885651353144 OK ( 0.62 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.77 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663782 OK ( 0.27 sec) He_a_yz.inp -2.79892418663782 OK ( 0.40 sec) He_a_xy.inp -2.79892418663782 OK ( 0.20 sec) He_a_x.inp -2.79892988624903 OK ( 0.30 sec) He_a_y.inp -2.79892988624903 OK ( 0.38 sec) He_a_z.inp -2.79892988624903 OK ( 0.28 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 3.39 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot (36 of 263) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-2 (48 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 98.31 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 22.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/SE/regtest-force-mixing (33 of 263) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-12 (49 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 16.15 sec) Ar_mixed_planar.inp -21.07446762463988 OK ( 14.73 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.37 sec) Ar_spatial_dep_dielec.inp -33.08869360710987 OK ( 9.67 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 35.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-1-3 (40 of 263) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kg (50 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.10 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.19 sec) h2o_pint_qs_nve.inp -17.137404051037048 OK ( 11.40 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 11.33 sec) h2o_pint_qs_nose_restart.inp -17.129536882619867 OK ( 11.62 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.21 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.28 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.29 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.19 sec) he32_only.inp -2.1415575929544185E-005 OK ( 55.74 sec) he32_only_restart.inp -1.4377236656991902E-005 OK ( 51.51 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 55.08 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 49.92 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 51.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Pimd/regtest-1 (8 of 263) done in 341.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-rpa (51 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454828 OK ( 13.73 sec) H2O_grad_gpw.inp -16.990049467671412 OK ( 13.88 sec) H2_H2_no_freeHFX.inp -2.307711033963856 OK ( 7.35 sec) O2_dyn.inp -31.519148246527106 OK ( 7.93 sec) O2_dyn_mme.inp 0.50585576 OK ( 13.42 sec) CH_dyn_screen.inp -5.700371305108455 OK ( 11.79 sec) MOM_MP2_geoopt.inp -13.969021674961766 OK ( 13.22 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 22.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-grad (37 of 263) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-uks-1 (52 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886794 OK ( 22.64 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 25.37 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 16.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-2-2 (42 of 263) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-libxc (53 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153530 OK ( 1.36 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 3.35 sec) H2_H2O_ecprim.inp -18.407102543305772 OK ( 2.60 sec) 2H2O_ecmao.inp -34.083890171069193 OK ( 10.09 sec) 2H2O_ecmao2.inp -34.502439004076457 OK ( 36.75 sec) H2O_ec.inp -17.262953794247263 OK ( 2.11 sec) HF_ec_dipole.inp -24.891706036835359 OK ( 6.25 sec) HF_ec_field.inp -24.890870603139476 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ec (41 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-2 (54 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.97 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.82 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.08 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.04 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.91 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.24 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.15 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.40 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.41 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.47 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.84 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.82 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.81 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.86 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.10 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.06 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.36 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.27 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.38 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.26 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.43 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.05 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.24 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.14 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.17 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.08 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.20 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.34 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.53 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.64 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.56 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.35 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.20 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.53 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.87 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.99 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.72 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.09 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.01 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.92 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.16 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.41 sec) UO2-4x4x4-core-shell-debug.inp 0.000013525200 OK ( 2.71 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.59 sec) UO2-4x4x4-autofit.inp -948.240950200424777 OK ( 1.76 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.19 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.48 sec) UO2-2x2x2-coord-0.inp -77.461096471996441 OK ( 0.21 sec) UO2-2x2x2-coord-1.inp -77.461096471996370 OK ( 0.19 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.461096471996413 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-7-1 (32 of 263) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw-cubic (55 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.79 sec) H+.TI.inp 0.01842623370778 OK ( 0.70 sec) He2H-.inp -0.64219584509881 OK ( 0.48 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.45 sec) He2H-bloechl-md.inp -0.53855807719476 OK ( 0.72 sec) He2H-bloechl.inp -0.33998448719886 OK ( 0.49 sec) H2O-bloechl.inp -17.15579833528777 OK ( 2.38 sec) H2O-bloechl-Spl.inp -17.15578542650506 OK ( 2.64 sec) H2O-bloechl-restraint.inp -17.14839328266815 OK ( 3.16 sec) CN.inp 0.751382 OK ( 0.49 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 2.33 sec) 2H2O_bsse.inp -0.000221 OK ( 1.29 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.91 sec) 3H2O_bsse.inp -1.271011 OK ( 2.88 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.65 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.65 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 1.06 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.69 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.14 sec) H2O-ref-2.inp -17.14023455845741 OK ( 0.77 sec) H2O-ata.inp -17.14619644944913 OK ( 1.03 sec) CN-lowdin.inp 1.000000 OK ( 0.61 sec) H-ROKS.inp -0.47437344093798 OK ( 0.76 sec) N-ROKS.inp -9.72861898224371 OK ( 1.03 sec) O2-ROKS.inp -31.86289250218325 OK ( 2.93 sec) H+solv1.inp -0.10460403923653 OK ( 2.13 sec) H2O-solv.inp -14.76967241543250 OK ( 2.58 sec) H2O-solv2.inp -14.76967241543248 OK ( 2.62 sec) H2O-xc_none.inp -13.34544293762802 OK ( 1.58 sec) dynamics.inp -15.53408184297851 OK ( 0.47 sec) CH3OH.inp - OK ( 0.68 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 2.53 sec) rsgrid-dist-3.inp -16.47649111001129 OK ( 2.12 sec) dynamics-2.inp -17.19699427513620 OK ( 2.11 sec) ghost_overlap.inp -17.10554013359492 OK ( 1.66 sec) ghost_overlap_vdw.inp -17.10561530430217 OK ( 1.67 sec) NO2-mulliken.inp 1.000000 OK ( 2.81 sec) NO2-lowdin.inp 1.000000 OK ( 2.99 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053506 OK ( 0.91 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 6.61 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 16.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-3 (39 of 263) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-xc (56 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227636 OK ( 21.10 sec) C-HF-q4-semi.inp 7.4532330555 OK ( 16.77 sec) C-rsPBE-q4-semi.inp 7.3738760363 OK ( 18.64 sec) C-rsPBE-q4-num.inp 7.3738760108 OK ( 4.76 sec) C-rsPBE-q4-num-herm.inp 7.3738760066 OK ( 3.95 sec) H-B3LYP-q1.inp 2.5428634559 OK ( 18.00 sec) O-B97-q6.inp 30.4819187968 OK ( 18.22 sec) O-PBE0-q6.inp 2038.8602485433 OK ( 13.49 sec) O_KG.inp 0.9385716530E-01 OK ( 0.09 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.43 sec) C_nlcc_3.inp 21.5232942740 OK ( 7.46 sec) C_nlcc_4.inp 1463.2540437394 OK ( 24.02 sec) upf1.inp -5.352864657647 OK ( 0.81 sec) upf2.inp -5.363886120382 OK ( 0.61 sec) ecp1.inp -5.362932801635 OK ( 0.16 sec) ecp2.inp -5.362932801635 OK ( 0.15 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.31 sec) C_basis2.inp -37.728835366125 OK ( 0.09 sec) C_basis3.inp -13.923782735900 OK ( 0.28 sec) C_grb.inp -5.360945665362 OK ( 0.64 sec) C_grb2.inp -5.360945665362 OK ( 0.49 sec) Li_NLCC.inp 0.5527955347 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-pseudo (31 of 263) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-2 (57 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.29 sec) wfn_mix_1.inp -16.04727317021981 OK ( 1.93 sec) wfn_mix_2.inp -17.19408422718461 OK ( 8.74 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 6.92 sec) wfn_mix_loc-1.inp -16.86459883779204 OK ( 3.18 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 6.38 sec) wfn_mix_loc_mark-1.inp -16.75084004876617 OK ( 2.52 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.99 sec) H2O-delta-01.inp -16.81088193411485 OK ( 14.18 sec) H2O-delta-02.inp -17.17819891050900 OK ( 6.97 sec) H2O-delta-03.inp -16.81088185881686 OK ( 13.71 sec) H2O-delta-04.inp -17.17819854564586 OK ( 6.56 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rtp-3 (43 of 263) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-2-2 (58 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916432 OK ( 1.26 sec) H2_pao_exp.inp -1.160920889695207 OK ( 12.80 sec) H2_pao_fock.inp -1.160920879047329 OK ( 11.24 sec) H2_pao_rotinv.inp -1.160920882475874 OK ( 3.66 sec) H2_pao_gth.inp -1.160920853947744 OK ( 7.82 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.55 sec) H2_pao_exp_checkgrad.inp - OK ( 1.79 sec) H2_pao_fock_checkgrad.inp - OK ( 3.35 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.28 sec) H2_pao_gth_checkgrad.inp - OK ( 7.21 sec) H2_pao_fock_checkforces.inp - OK ( 4.31 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.40 sec) H2O_hybrid_ML.inp -17.187378917493053 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-1 (44 of 263) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kp-1 (59 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.60 sec) si8_broy_stm.inp -30.92831595126399 OK ( 4.41 sec) si8_broy_wc.inp 1902.3458843440 OK ( 3.00 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.64 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 3.48 sec) si8_broy_dav_t300.inp -30.97124289407564 OK ( 4.57 sec) si8_broy_dav_t300_r.inp -31.06536104797023 OK ( 6.92 sec) si8_broy_dav_t5000_r.inp -31.15851464232216 OK ( 4.76 sec) si8_broy_dav_t300_lsd.inp -30.97300207097171 OK ( 8.72 sec) si8_broy_std_md.inp -31.06548770703499 OK ( 11.71 sec) si8_broy_dav_md.inp -31.07283550686877 OK ( 11.77 sec) si8_broy_davsparse_md.inp -31.06607603274063 OK ( 11.61 sec) si8_broy_ch.inp -30.95911274385512 OK ( 9.58 sec) mao_1.inp -34.30168601758712 OK ( 10.62 sec) mao_2.inp -34.30168601758714 OK ( 10.12 sec) mao_3.inp -34.30168601758694 OK ( 11.31 sec) mao_4.inp -16.76483187199735 OK ( 11.96 sec) mao_5.inp -17.15424637321074 OK ( 3.37 sec) local_energy.inp -34.30165995965533 OK ( 4.14 sec) local_stress.inp -31.06560242697213 OK ( 16.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-8 (34 of 263) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-rpa-axk (60 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.12 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 3.16 sec) H2O-field.inp - OK ( 8.36 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.78 sec) HF-field.inp -5.62817044142138 OK ( 1.67 sec) HF-field-gopt.inp -5.66007154677901 OK ( 0.97 sec) HF-field-debug.inp - OK ( 9.59 sec) HF-dfilter-debug.inp - OK ( 5.33 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.37 sec) HF-dfield.inp -5.66099020966660 OK ( 0.88 sec) HF-dfield-debug.inp - OK ( 5.67 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.24 sec) HF-loc-field-gopt.inp -5.66976248341503 OK ( 1.29 sec) HF-loc-field-debug.inp - OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-2 (48 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-1 (61 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328940 OK ( 0.28 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 5.56 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.74 sec) H2O-qmmm-gauss-3.inp -16.83342020737121 OK ( 0.94 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.78 sec) H2O-qmmm-gauss-5.inp -16.86188849951850 OK ( 0.78 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.90 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.95 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 0.88 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 0.74 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.58 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.07 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 0.67 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.57 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.38 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.61 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.78 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.53 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.50 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.74 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.65 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134871 OK ( 15.14 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361090 OK ( 22.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-1 (45 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-wfn-fitting (62 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672849 OK ( 32.05 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 21.20 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 12.10 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 15.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-2-1 (46 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lvlshift (63 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.33 sec) H2O-3.inp -23.374149178307931 OK ( 9.07 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 11.34 sec) Periclase.inp -44.998481897024931 OK ( 3.46 sec) Periclase_2.inp -42.823082275746856 OK ( 7.23 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 2.83 sec) LM-KSDO.inp -5270.28169316245112 OK ( 6.48 sec) LM-KSDO-D.inp -5270.37710158079335 OK ( 8.86 sec) SiO2.inp -2190.75485675937261 OK ( 12.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-2 (54 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw (64 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.25 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.21 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.19 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.16 sec) water_massive.inp -0.643671130284E+01 OK ( 1.13 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.55 sec) acn-3.inp - OK ( 0.91 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.16 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.17 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.15 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.78 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.56 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.67 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 1.09 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.30 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.39 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.13 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.15 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.50 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.45 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.28 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.21 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.89 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.90 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.12 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.84 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.67 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.14 sec) interface.inp -0.582242994901E+00 OK ( 0.11 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.85 sec) mfi_geo2.inp 0.0119785072 OK ( 1.45 sec) mfi_geo3.inp 0.0000039863 OK ( 1.78 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.01 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.93 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.93 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.05 sec) argon_opt_cell.inp -0.1961398707 OK ( 10.58 sec) argon_opt_cell_ks.inp -0.1951725879 OK ( 5.43 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.99 sec) Si_tersoff.inp -4.9278652447 OK ( 2.15 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.69 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.60 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.13 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-12 (49 of 263) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/SE/regtest (65 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 6.54 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 7.48 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 6.89 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 3.24 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 7.08 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 7.78 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 7.78 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 7.42 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 6.92 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 7.04 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 7.41 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 7.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-uks-1 (52 of 263) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-periodic (66 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kg H2_MD.inp -3.154884545170562 OK ( 13.69 sec) H2_MD-2.inp -3.154887620212856 OK ( 10.53 sec) H2_MD-3.inp -2.128219670618698 OK ( 7.19 sec) H2-libxc.inp -3.045353063882905 OK ( 0.69 sec) H2-libxc-ot.inp -3.045353063674072 OK ( 2.63 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 1.42 sec) geo-phase-1.inp -2.229629926796282 OK ( 16.56 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087444294 OK ( 1.09 sec) H2_KG-2.inp -3.226998199367649 OK ( 3.35 sec) H2_H2O-xcLC.inp -18.143825548681001 OK ( 1.37 sec) H2_H2O-xcLLP.inp -18.143534965542074 OK ( 1.33 sec) H2_H2O-xcPW86.inp -18.143043341041839 OK ( 1.37 sec) H2_H2O-xcPW91.inp -18.142668217740216 OK ( 1.47 sec) H2_H2O-xcT92.inp -18.143724635395120 OK ( 1.12 sec) H2_H2O_ks.inp -18.130229623675394 OK ( 2.67 sec) H2_H2O_lsks.inp -18.130225855669188 OK ( 2.51 sec) H2-none.inp -3.359679854255816 OK ( 1.90 sec) H2_H2O-vdW.inp -18.149003391709382 OK ( 1.43 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.54 sec) H2_H2O-kglri.inp -18.315743054738000 OK ( 6.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kg (50 of 263) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt-stda (67 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246127 OK ( 3.19 sec) ZrF2-PM6.inp -986.05934590947732 OK ( 0.74 sec) Hg_cat.inp -17.60873200000000 OK ( 0.13 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087844 OK ( 0.18 sec) FeC.inp -545.05816363206509 OK ( 0.17 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.21 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.16 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.25 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.50 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246446 OK ( 3.40 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.46 sec) c2h5cl.inp -567.95662868872876 OK ( 12.61 sec) sio2.inp -655.26147156431989 OK ( 4.56 sec) stp1.inp -1789.84713338782331 OK ( 0.26 sec) stp2.inp -1866.80999960501413 OK ( 0.28 sec) stp3.inp -1830.57737362865419 OK ( 0.27 sec) stp4.inp -1855.59205973407529 OK ( 0.32 sec) stp6.inp -1789.84713338782421 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 2.34 sec) zn_1w_debug.inp -329.29454943702848 OK ( 10.36 sec) H2O-32.inp -10178.11028409496066 OK ( 6.11 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.42 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.23 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-2-2 (58 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-opt (68 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405789197 OK ( 32.86 sec) RPA_AXK_H2O_svd.inp -17.230359322892365 OK ( 29.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-rpa-axk (60 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-6 (69 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376183 OK ( 9.69 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244122 OK ( 8.62 sec) RI_RPA_CH3.inp -7.415612316029163 OK ( 12.87 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 10.46 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 3.59 sec) RI_RPA_H2O_minimax.inp -17.145691263471377 OK ( 9.95 sec) RI_RPA_H2O_PBE0.inp -17.122863632433702 OK ( 11.87 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055714 OK ( 13.35 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745426 OK ( 4.20 sec) RI_RPA_H2O_svd.inp -17.145632690184986 OK ( 9.61 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845913 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-rpa (51 of 263) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-1 (70 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581139 OK ( 5.44 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 3.67 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.58 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 7.70 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581136 OK ( 4.32 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074743 OK ( 10.77 sec) H2O-hybrid-cam-lda0.inp -76.47215215214938 OK ( 3.65 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 6.80 sec) H2O-tpssx_libxc.inp -33.88300963208589 OK ( 2.96 sec) diamond_br89_libxc_uks.inp -11.06630465114327 OK ( 24.28 sec) diamond_br89_libxc.inp -11.06581270880655 OK ( 16.54 sec) H2O-tpss_lsd.inp -34.34060245665995 OK ( 9.33 sec) H2O-old_interface.inp -76.34479499905673 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-libxc (53 of 263) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-4 (71 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195058 OK ( 15.14 sec) 3H2_PBE.inp -0.79527067237622 OK ( 25.39 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 14.83 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 23.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-xc (56 of 263) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/MC/regtest (72 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 6.63 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 6.62 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 6.94 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 8.04 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 12.70 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005367058 OK ( 8.50 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644227418 OK ( 6.84 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 12.36 sec) G0W0_OH_PBE.inp 11.80 OK ( 12.41 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.02 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 12.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw-cubic (55 of 263) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-mp2 (73 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-1 CO.inp -110.24233125201637 OK ( 0.43 sec) CO_xastphh.inp -100.25171072116869 OK ( 0.83 sec) CO_xastphh_r.inp -90.51322995242398 OK ( 1.41 sec) CO_xastpfh.inp -79.09997117400277 OK ( 2.29 sec) CH3SH_xastpfh_overlap.inp -430.51912534155184 OK ( 18.49 sec) CH3SH_xastpfh_list.inp -430.51907934798288 OK ( 4.99 sec) c8_pmix_gapw_all.inp -302.63376739633446 OK ( 8.68 sec) c8_pmix_gapw_all_xashh.inp -297.77088288746603 OK ( 6.45 sec) c8_broy_gapw_all.inp -303.76231051465908 OK ( 1.62 sec) c8_broy_gapw_all_xashh.inp -296.95066303778538 OK ( 16.86 sec) CO_xastpfh_gsot.inp -79.09997113686596 OK ( 2.89 sec) CO_xastpflex.inp -104.77564814878923 OK ( 7.58 sec) CO_xastpflex_c0.3l0.7.inp -96.35053853622806 OK ( 1.24 sec) CO_xastpflex_c0.3.inp -96.24333752598669 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-1 (61 of 263) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-negf-fft (74 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 4.40 sec) almo-no-deloc.inp -137.557304847844136 OK ( 4.43 sec) s-almo-no-deloc.inp -376.101217035250670 OK ( 9.56 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437454 OK ( 10.01 sec) FH-chain.inp -98.108319996508754 OK ( 4.87 sec) ion-pair.inp -115.006279639496654 OK ( 40.52 sec) LiF.inp -127.539319485667747 OK ( 17.00 sec) zero-electron-frag.inp -98.728605260076392 OK ( 7.73 sec) matrix-iterate.inp -127.379124535159889 OK ( 20.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-2 (57 of 263) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-vdw-corr-3 (75 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 4.20 sec) h2_gapw_2-2.inp 4.08762365 OK ( 4.27 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 4.25 sec) h2_gapw_2-3.inp 6.34129968 OK ( 4.31 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 4.89 sec) h2_gapw_2-4.inp 10.57997133 OK ( 5.04 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 3.83 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 3.89 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 4.27 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 4.42 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 4.98 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 5.02 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 3.49 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 3.88 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 4.20 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 3.88 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 4.56 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 4.28 sec) h2o_gapw_2-2.inp -76.01197041050625 OK ( 5.28 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 5.27 sec) ch2_gapw_2-3.inp -38.91914381184232 OK ( 8.64 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 9.36 sec) ch2_gapw_pp_2-3.inp -6.51646227467139 OK ( 9.27 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 9.18 sec) ch2_gpw_pp_2-3.inp -6.51682932586245 OK ( 8.54 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 8.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-as-1 (47 of 263) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-4 (76 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 9.73 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.34 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 9.64 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.89 sec) c2h2-gpw-reduce.inp -12.47387109223699 OK ( 9.83 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.30 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 9.48 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lvlshift (63 of 263) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-debug (77 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414042 OK ( 0.77 sec) H2O-gapw-all.inp -75.88129901177535 OK ( 0.88 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.32 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.38 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.34 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 1.71 sec) H2S-gapw.inp -11.26886317831872 OK ( 0.73 sec) HF_gapw_all_LB.inp -98.78814781395073 OK ( 0.65 sec) OF_gapw_all_lsd_LB.inp -174.10093735008724 OK ( 1.95 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.40 sec) He2-all.inp -5.00398521082518 OK ( 0.77 sec) He2-all-md.inp -5.02915069972225 OK ( 3.98 sec) H2O-gapw-gth-pvh.inp -17.16034506414043 OK ( 0.85 sec) H2O-gapw-all_noortho.inp -75.88145710711741 OK ( 1.59 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.55 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.61 sec) Be_GAPW.inp -14.78558413889420 OK ( 0.60 sec) Na_atom.inp -154.80563563672399 OK ( 4.53 sec) h2o_dist.inp -17.10541211310301 OK ( 2.24 sec) H2S-gapw-gop.inp -11.25667348799607 OK ( 1.99 sec) H2S-gapw-ot.inp -11.03318649928478 OK ( 0.83 sec) H2S-gapw-gop-ot.inp -11.25777225805382 OK ( 2.05 sec) xrd.inp - OK ( 1.48 sec) HF_gapw_TPSS.inp -100.48684877580868 OK ( 40.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw (64 of 263) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-4 (78 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 3.12 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 3.13 sec) H2O-coul-0.inp -76.02314790926961 OK ( 2.45 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 4.97 sec) CH3-trunc-auto.inp -39.13005531260319 OK ( 3.78 sec) CH3-trunc-1.inp -39.36116309710874 OK ( 5.03 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 8.17 sec) CH3-coul-0.inp -39.39910229689134 OK ( 4.13 sec) h2o-respa.inp -76.02310918722976 OK ( 18.46 sec) h2o-respa_restart.inp -76.02267217094426 OK ( 13.51 sec) H2O-id-auto.inp -88.00800458675079 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-periodic (66 of 263) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-negf (79 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.70 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 13.64 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.15 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.34 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.26 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.00 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.18 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.81 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.33 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.07 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.83 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.76 sec) water_xTB.inp 0.185374E+00 OK ( 8.81 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt-stda (67 of 263) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-ri (80 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.61 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.75 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 3.18 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.65 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.00 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.15 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.42 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.85 sec) no-gapw-4.inp 0.380131E+03 OK ( 4.45 sec) no-gapw-5.inp 0.163576E+05 OK ( 1.74 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.88 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.91 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.07 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.26 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.49 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.19 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.43 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.45 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.43 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.58 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.56 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-6 (69 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-md (81 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.53 sec) mol.inp -0.713831957463E+02 OK ( 24.32 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.25 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.07 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.26 sec) water_3_fdbg_inv.inp -352.12828908277038 OK ( 1.37 sec) water_3_full.inp -12.8190719912 OK ( 0.90 sec) water_3_full_num.inp -12.8190719693 OK ( 0.75 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.92 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.91 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.53 sec) zwitt.inp -0.336338875788E+02 OK ( 3.59 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.56 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.54 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.58 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/SE/regtest (65 of 263) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt-2 (82 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 51.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-negf-fft (74 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-2-1 (83 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.75 sec) MC_QS_restart.inp -51.34909000 OK ( 3.78 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.50 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.36 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.04 sec) canonical.inp 0.55333815 OK ( 0.19 sec) canonical_bias.inp 0.38566238 OK ( 0.57 sec) virial.inp -.723498E+03 OK ( 0.90 sec) hmc.inp -2.49775342 OK ( 20.49 sec) MC_QS_cluster.inp -123.50714373283502 OK ( 34.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/MC/regtest (72 of 263) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lrigpw-2 (84 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-4 CO.inp -111.98853660284693 OK ( 0.83 sec) CO_xastpxfh.inp -92.34078808086252 OK ( 2.11 sec) CO_xastpxfh_locall.inp -92.76703520816105 OK ( 3.03 sec) CO_xastpxfh_150Ry.inp -92.84739365620354 OK ( 4.10 sec) CO_xastpxfh_pdos.inp -92.34078808086250 OK ( 3.11 sec) H2O_gpw.inp -17.10774257570829 OK ( 3.49 sec) Ne-BP.inp -128.04346037104068 OK ( 1.95 sec) H2O_gpw_full_gapw.inp -17.10774257570856 OK ( 3.33 sec) H2O_Onopaw.inp -17.10774257570876 OK ( 3.33 sec) H2O_allnopaw.inp -16.14000416633674 OK ( 13.14 sec) H2O_Hnopaw_pp.inp -14.67461500143283 OK ( 0.42 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.51 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.51 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.57 sec) H2O_Onopaw_gop.inp -17.10699808931141 OK ( 2.99 sec) Fe.inp -1169.32261586004665 OK ( 0.74 sec) H2O_constant_extpot_GAPW.inp -17.15693243216047 OK ( 4.75 sec) H2O_uniform_efield_GAPW.inp -17.15696477358607 OK ( 7.99 sec) O2_xas_beta_spin.inp -20.79715367779679 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-4 (71 of 263) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-4 (85 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.37 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.41 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.14 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.33 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.46 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.14 sec) ch3br_nonbond_2.inp -11.78062819229339 OK ( 1.16 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.24 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 25.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-debug (77 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-4 (86 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877443 OK ( 14.12 sec) RI_MP2_H2O_MME.inp -17.054236987683783 OK ( 4.15 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834585 OK ( 9.36 sec) RI_MP2_CH3.inp -7.284101370683138 OK ( 6.57 sec) opt_basis_O_ext_init.inp -0.09704622630545 OK ( 9.23 sec) opt_basis_O_auto_gen.inp -0.09700204910009 OK ( 10.39 sec) opt_basis_O_num_func.inp -0.09706558180581 OK ( 8.88 sec) RI_MP2_CH3_auto.inp -7.283986189880402 OK ( 6.80 sec) RI_MP2_H2O_svd.inp -17.049450979835918 OK ( 5.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-mp2 (73 of 263) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-pol (87 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071325 OK ( 15.30 sec) CH3-PBE0.inp -7.36936246287975 OK ( 9.01 sec) CH3-PBE0_TC.inp -7.35880126707151 OK ( 28.57 sec) CH4-HSE06.inp -8.07752172778789 OK ( 9.82 sec) CH4-HSE06_2.inp -8.07752172778789 OK ( 10.13 sec) CH4-HSE06_TC_2.inp -8.07752172778789 OK ( 17.57 sec) CH4-rsLDA.inp -8.48091146595477 OK ( 13.14 sec) CH4-PBE0.inp -8.07859057522757 OK ( 7.05 sec) CH4-PBE0_TC.inp -8.06493647354306 OK ( 17.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-wfn-fitting (62 of 263) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-4 (88 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-negf li_chain.inp - OK ( 43.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-negf (79 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw (89 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.52 sec) geo_opt_cg_2pnt.inp -35.282422123859710 OK ( 0.58 sec) geo_opt_cg_fit.inp -35.282422125839972 OK ( 1.06 sec) geo_opt_cg_gold.inp -35.282422125930843 OK ( 0.97 sec) geo_opt_lbfgs.inp -35.282422125160863 OK ( 0.34 sec) cell_opt_direct_bfgs.inp -35.644084205321626 OK ( 0.94 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340683 OK ( 1.14 sec) cell_opt_direct_cg_gold.inp -35.644084195147101 OK ( 3.00 sec) cell_opt_direct_lbfgs.inp -35.644084204265205 OK ( 0.52 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653827 OK ( 3.68 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151962666 OK ( 1.82 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938611 OK ( 4.84 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203840293 OK ( 3.35 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084164495929 OK ( 1.26 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 0.53 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241986 OK ( 0.73 sec) cs_geo_opt_cg_fit.inp -34.165775838192296 OK ( 1.54 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 1.52 sec) cs_geo_opt_lbfgs.inp -34.165775670048269 OK ( 0.33 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 0.74 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048991 OK ( 0.85 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869390755 OK ( 3.49 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212121 OK ( 0.42 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 1.66 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395695022495 OK ( 1.16 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859436549 OK ( 2.72 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865657393 OK ( 1.61 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395808373005 OK ( 1.42 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266497 OK ( 0.59 sec) cell_sym_cubic.inp -129.122479136357157 OK ( 3.13 sec) cell_sym_hexagonal.inp -129.052065319878693 OK ( 3.87 sec) cell_sym_monoclinic.inp -129.286370383976873 OK ( 3.73 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702799849 OK ( 3.34 sec) cell_sym_none.inp -129.286370346845445 OK ( 3.48 sec) cell_sym_orthorhombic.inp -129.286369452806667 OK ( 3.21 sec) cell_sym_rhombohedral.inp -129.034371050820283 OK ( 2.69 sec) cell_sym_tetragonal_ab.inp -129.236924471046308 OK ( 2.79 sec) cell_sym_tetragonal_ac.inp -129.221951292052239 OK ( 3.01 sec) cell_sym_tetragonal_bc.inp -129.123186086824944 OK ( 2.73 sec) cell_sym_tetragonal.inp -129.236924469060568 OK ( 2.77 sec) cell_sym_triclinic.inp -129.286370353639143 OK ( 3.41 sec) cell_opt_constraint_none.inp -1210.562919201579689 OK ( 1.71 sec) cell_opt_constraint_xy.inp -1210.460826328421035 OK ( 1.69 sec) cell_opt_constraint_z.inp -1210.524637046953558 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-opt (68 of 263) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-1-1 (90 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.76 sec) NO2_lsd.inp -41.80953286582597 OK ( 2.37 sec) Ar-2.inp -21.04944231395059 OK ( 0.69 sec) Ar-3.inp -21.04610871679242 OK ( 0.49 sec) H2O_tddfpt.inp - OK ( 3.59 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 8.21 sec) Ar-4.inp -21.02354170107191 OK ( 1.34 sec) Ar-5.inp -20.99356122928005 OK ( 0.69 sec) pyridine.inp -57.88808976772813 OK ( 1.67 sec) Ar-12.inp -20.98454527375587 OK ( 0.24 sec) Ar-6.inp -63.10192148105192 OK ( 0.39 sec) Ar-7.inp -63.10192148105187 OK ( 0.59 sec) Ar-8.inp -63.10192148105188 OK ( 0.42 sec) Ar-9.inp -63.29915444324033 OK ( 0.82 sec) Ar-10.inp -63.29916456439327 OK ( 0.74 sec) Ar-11.inp -63.29916456439327 OK ( 0.77 sec) Ar-13.inp -21.19887770475346 OK ( 1.83 sec) K2.inp -0.37652979317666 OK ( 1.29 sec) H2.inp -1.06345574964568 OK ( 0.31 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.66 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.60 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.48 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.51 sec) H2-inpp.inp - OK ( 0.45 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.47 sec) core_pp_1.inp -17.06757316686475 OK ( 0.31 sec) core_pp_2.inp -16.52445511182576 OK ( 0.49 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.11 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.54 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.54 sec) H2O-none.inp -17.64549062000259 OK ( 0.28 sec) H2O-noheader.inp -17.64549062000259 OK ( 0.26 sec) h4.t1.inp -2.09271001057907 OK ( 0.45 sec) h4.t2.inp -1.16908577343929 OK ( 0.55 sec) h4.t3.inp -2.02728809228922 OK ( 0.49 sec) h4.t4.inp 2.20545334174384 OK ( 0.62 sec) h4.t5.inp -2.09271001057907 OK ( 0.50 sec) h2.t1.inp -1.13667556232085 OK ( 4.43 sec) h2.t2.inp -1.13667556232085 OK ( 4.59 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 21.55 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.71 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.86 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.79 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.76 sec) Ne_debug.inp -34.33457110264323 OK ( 2.70 sec) ghost_md.inp 0.00000000000000 OK ( 1.99 sec) hf.inp -19.51410572398633 OK ( 0.26 sec) He_PBE.inp -1.14398524502663 OK ( 0.92 sec) h2q.inp -0.76162210587785 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-1 (70 of 263) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-stress (91 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kp-1 c_1.inp -45.10384660417731 OK ( 12.19 sec) c_2.inp -45.68042106170540 OK ( 25.41 sec) c_3.inp -45.66762356227686 OK ( 14.68 sec) c_4.inp -45.66762356227681 OK ( 13.29 sec) c_5.inp -46.02680478900020 OK ( 8.42 sec) c_6.inp -45.65758013574266 OK ( 8.68 sec) c_gapw.inp -302.06260708591532 OK ( 17.14 sec) c_gapwxc.inp -45.66746891470724 OK ( 16.13 sec) cn_1.inp -49.27303752712740 OK ( 18.25 sec) c_dos.inp -45.65699752126649 OK ( 52.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kp-1 (59 of 263) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rpa-lr (92 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.08 sec) ch2o.inp -475.58698781898619 OK ( 0.10 sec) ch4.inp -180.05471494670979 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.39 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222827 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.23 sec) nh4.inp -256.98965446201595 OK ( 0.12 sec) st.inp -2068.33296097919083 OK ( 0.69 sec) ch4-ot.inp -180.05385433112994 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.67 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.39 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.43 sec) hf_z.inp -499.28113628477740 OK ( 0.26 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.77 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.17 sec) md.inp -233.396761017509334 OK ( 3.21 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.39 sec) hcl.inp -279.22122951626670 OK ( 2.98 sec) hcl_ot.inp -279.22471953349395 OK ( 12.24 sec) hcl_z.inp -279.21403016786411 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-2-1 (83 of 263) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-1 (93 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.06 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825145 OK ( 4.62 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541388 OK ( 4.63 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825144 OK ( 4.65 sec) MD-1.inp -8.09070010111084 OK ( 18.78 sec) MD-2_OT.inp -8.08815690728736 OK ( 17.83 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 19.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-4 (76 of 263) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-1 (94 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.15 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 6.38 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.57 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.53 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.70 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 3.08 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.97 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 6.43 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 4.33 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.52 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.41 sec) multipole_ch_dip.dbg_st.inp 0.000000013957 OK ( 2.51 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036252 OK ( 1.41 sec) multipole_ch_qu.dbg_st.inp 0.000000051381 OK ( 1.40 sec) multipole_charge.dbg_st.inp 0.000000001739 OK ( 0.38 sec) multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 1.45 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 2.31 sec) multipole_quadrupole.dbg_st.inp 0.000000057911 OK ( 2.08 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.02 sec) water_charge_array.inp -0.396436748362E-03 OK ( 1.32 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.95 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.03 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.60 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.64 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.31 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.55 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.03 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-4 (78 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-15 (95 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005875 OK ( 6.11 sec) H2_dist_0.9_pao.inp -1.153696829899647 OK ( 7.20 sec) H2_dist_1.2_pao.inp -1.105593015895884 OK ( 5.86 sec) H2_dist_0.9_GP.inp -1.153605590905606 OK ( 0.76 sec) H2_dist_0.9_NN.inp -1.153602373736757 OK ( 3.40 sec) H2_dist_0.9_LAZY.inp -1.153510619361330 OK ( 0.82 sec) H2_GP_pot_checkforces.inp - OK ( 4.75 sec) H2_GP_overlap_checkforces.inp - OK ( 4.91 sec) H2_GP_r12_checkforces.inp - OK ( 5.36 sec) H2_LAZY_checkforces.inp - OK ( 4.87 sec) H2_NN_r12_checkforces.inp - OK ( 7.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-4 (85 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt-3 (96 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 7.90 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 7.16 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 8.96 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 7.03 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 12.40 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 11.45 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt-2 (82 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest (97 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 13.47 sec) almo-md-full-x-then-scf.inp -136.986095054991750 OK ( 20.62 sec) almo-md-no-aspc.inp -136.473484272129667 OK ( 6.92 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 14.74 sec) almo-md.inp -136.622582484212330 OK ( 8.68 sec) almo-md-wannier.inp -136.473478973446618 OK ( 5.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-md (81 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-vdw-corr-2 (98 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668823056 OK ( 7.66 sec) Al2O3.inp -202.455703790513780 OK ( 7.02 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.80 sec) Co_complex.inp -134.129933980451824 OK ( 2.00 sec) N3_rp_md.inp -270.165560049589544 OK ( 13.65 sec) N3_dp_md.inp -270.165693708852586 OK ( 12.14 sec) N3_rp_dp_md.inp -270.165612978409911 OK ( 12.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-4 (86 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-epr-1 (99 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903290 OK ( 6.97 sec) argon06.inp -85.18920856558478 OK ( 3.75 sec) argon07.inp -85.02497817793920 OK ( 10.08 sec) argon08.inp -85.02306261372534 OK ( 9.65 sec) argon09.inp -85.02787775598854 OK ( 5.08 sec) argon10.inp -85.02786470427101 OK ( 4.91 sec) argon11.inp -84.67837136855216 OK ( 9.63 sec) argon12.inp -84.67843111945309 OK ( 11.92 sec) argon13.inp -84.81673425599708 OK ( 6.28 sec) argon14.inp -84.69943317947241 OK ( 3.41 sec) argon-beef.inp -42.46387625350555 OK ( 12.28 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.40 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.06 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.11 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-vdw-corr-3 (75 of 263) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lrigpw (100 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.76 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.83 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.38 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.26 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.80 sec) c2h2_list-1.inp 0.287924E+03 OK ( 4.66 sec) no_list-1.inp 0.111932E+04 OK ( 4.80 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.93 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.80 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.89 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.18 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.17 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-4 (88 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-5 (101 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600292352021 OK ( 11.47 sec) 2H2O_dpa_2.inp -34.38595415765896 OK ( 11.31 sec) 2H2O_dpa_3.inp -34.38555818023122 OK ( 12.59 sec) 2H2O_dpa_4.inp -34.32111669538784 OK ( 9.36 sec) 2H2O_dpa_5.inp -34.38555800212153 OK ( 16.97 sec) 2H2O_dpa_6.inp -34.32111671901618 OK ( 14.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lrigpw-2 (84 of 263) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-3 (102 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545766523E-01 OK ( 5.55 sec) H2O_stress_numdiag_mme.inp 7.71586253050E-02 OK ( 11.11 sec) H2_stress_num.inp -3.15708775883E+00 OK ( 8.96 sec) H2_stress_num_mme.inp -1.10003978483E+00 OK ( 11.37 sec) CH3_stress_an.inp 1.66383002235E+01 OK ( 16.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-stress (91 of 263) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-6 (103 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725433938 OK ( 6.20 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 7.86 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 16.99 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 17.62 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 1.75 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.86 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-1-1 (90 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-4 (104 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 23.24 sec) deca_cg.inp -0.710872118265616 OK ( 0.56 sec) deca_sc.inp -0.252779471272460 OK ( 0.80 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 3.56 sec) nacl_sc.inp -160.303854183861347 OK ( 5.94 sec) quartz_cg.inp 0.110910625643E+02 OK ( 16.53 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.41 sec) flibe.inp -0.117512040363E+01 OK ( 0.23 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-pol (87 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mom-2 (105 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559859 OK ( 9.40 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018873 OK ( 6.25 sec) H2O-rpa-axk-lr.inp -16.840956522836809 OK ( 17.98 sec) H2O-rpa-cubic-lr.inp -16.867724875643816 OK ( 8.03 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754270 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rpa-lr (92 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-block (106 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.35 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.41 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.39 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.34 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.40 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.38 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.35 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.34 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452905E-02 OK ( 6.58 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 7.46 sec) mtd_test0_cuthill.inp -0.876148635073E-02 OK ( 6.83 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 7.13 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-15 (95 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-1-2 (107 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524355273 OK ( 5.01 sec) H2O-hfx-identity.inp -75.70775582876406 OK ( 4.34 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303462638 OK ( 17.85 sec) H2O-hybrid-b3lyp.inp -76.15358900493946 OK ( 1.43 sec) CH-hfx-ri-mo.inp -37.91967383839865 OK ( 0.90 sec) CH-hfx-ri-rho.inp -38.26006228327570 OK ( 17.73 sec) CH3-ADMM.inp -7.36918928538396 OK ( 7.50 sec) CH3-hfx-converged.inp -7.21317273074360 OK ( 21.06 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949186071 OK ( 37.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-ri (80 of 263) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-slab (108 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564388 OK ( 4.58 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855610 OK ( 6.70 sec) evGW_H2O_PBE.inp -17.052437673838284 OK ( 7.04 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859586144 OK ( 8.39 sec) evGW_OH_PBE.inp -16.414920515693566 OK ( 10.30 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185071886 OK ( 5.67 sec) G0W0_H2O_PBE_periodic.inp -17.144843116446008 OK ( 9.81 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 3.13 sec) evGW_OH_PBE_svd.inp -16.452864482269767 OK ( 9.65 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671203744 OK ( 4.84 sec) scGW0_H2O_PBE.inp -17.118441200805595 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw (89 of 263) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-1 (109 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 13.46 sec) ch2o_t2.inp 0.241502E+00 OK ( 18.58 sec) ch2o_t3.inp 0.182932E+00 OK ( 8.96 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt-3 (96 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-5 (110 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.16 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.19 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.50 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.30 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 3.08 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.36 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.65 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.17 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.66 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.27 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.52 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.33 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.51 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.50 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 12.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-1 (93 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-3 (111 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.09 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898772 OK ( 0.13 sec) ch4.inp -180.05471494670979 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.33 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222827 OK ( 0.12 sec) hf.inp -499.98506659307884 OK ( 0.30 sec) nh4.inp -256.98965446201521 OK ( 0.21 sec) st.inp -2068.33296094446223 OK ( 0.88 sec) ch4-ot.inp -180.05385433112994 OK ( 0.31 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 5.47 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.29 sec) NO2-ROKS.inp -746.41195754911985 OK ( 0.37 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.07 sec) h2op_2.inp -329.25843418611089 OK ( 0.82 sec) h2po4.inp -2630.34613336843086 OK ( 3.50 sec) geom.inp -5484.98115383718869 OK ( 5.36 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700703 OK ( 0.23 sec) hcn_pm6.inp -314.52868313880748 OK ( 0.18 sec) H2O-MNDOD.inp -351.41062850631914 OK ( 0.38 sec) hcl.inp -277.98253318495534 OK ( 0.07 sec) brcl.inp -421.70439235613492 OK ( 0.13 sec) sih_x.inp -96.26092844300443 OK ( 0.10 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.09 sec) tio_noheader.inp -349.24954119989445 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.05 sec) h2o_gks.inp -312.50238362395936 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232279244 OK ( 1.31 sec) h2o_gks_e.inp -312.28506268669634 OK ( 1.13 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.64 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.74 sec) ice-ewald-r_cut.inp -2502.01852258319286 OK ( 0.55 sec) dimer_atprop.inp -697.08211512090065 OK ( 1.21 sec) h2o_vib.inp 1922.908930 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest (97 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kind (112 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 1.43 sec) H2O-print.inp -17.13993294347304 OK ( 3.82 sec) H2O-OT-1.inp -17.13993288711859 OK ( 1.71 sec) H2O-OT-2.inp -17.13993271169254 OK ( 1.38 sec) H2O-OT-3.inp -17.14010565296122 OK ( 5.33 sec) H2O-OT-4.inp -17.13983663796182 OK ( 0.84 sec) H2O-OT-5.inp -17.14028120016578 OK ( 0.42 sec) H2O-OT-6.inp -17.14023441038940 OK ( 2.52 sec) H2-1.inp -0.81434928939889 OK ( 1.69 sec) H2-2.inp -0.80551808334122 OK ( 1.27 sec) H2-3.inp -0.81893458480540 OK ( 1.78 sec) Ar-14.inp -20.95260103651542 OK ( 0.26 sec) Ar-15.inp -20.94915328744440 OK ( 0.41 sec) Ar-16.inp -20.95260103651542 OK ( 0.35 sec) Ar-17.inp -20.94915310647809 OK ( 0.43 sec) Ar-18.inp -20.95260103651542 OK ( 0.29 sec) Ar-19.inp -20.94915329488925 OK ( 0.35 sec) Ar-20.inp -20.95260103651541 OK ( 0.27 sec) Ar-21.inp -20.94915329581158 OK ( 0.34 sec) H2O-7.inp -16.61131960956055 OK ( 0.49 sec) H2O-8.inp -16.81098263922691 OK ( 1.61 sec) H2O-9.inp -16.81101028393629 OK ( 1.08 sec) H2O-10.inp -16.81101154661028 OK ( 1.03 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.40 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.97 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.75 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 2.44 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.32 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 1.34 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.36 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.77 sec) H2O-broyden-2.inp -17.16049547946140 OK ( 2.70 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 2.25 sec) H2O-magnetic.inp 0.00000000 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-1 (94 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-3 (113 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.79 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.94 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.77 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 8.37 sec) H2Om.inp -75.90112324269235 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-epr-1 (99 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-3 (114 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.33 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.93 sec) h2o_emd.inp -5.76683221354591 OK ( 3.08 sec) si8_wan.inp -14.36403406802527 OK ( 2.20 sec) si_kp.inp -14.75266668155261 OK ( 4.48 sec) tmol.inp -41.90853885813245 OK ( 0.63 sec) ch2o.inp -7.84456570305607 OK ( 0.25 sec) ch2o_print.inp -7.84456570305607 OK ( 0.36 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.04 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.45 sec) ch2o_loc.inp -13.55045387785824 OK ( 1.33 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.73 sec) si_print.inp -14.75266668154345 OK ( 4.17 sec) si_band.inp -14.75266668154345 OK ( 4.03 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.26 sec) graphite-stm.inp -7.91352193418845 OK ( 5.86 sec) si_dos.inp -14.75266668154345 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-3 (102 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-2-3 (115 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.01 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.15 sec) dftd3_t6.inp -84.2986351038 OK ( 4.02 sec) dftd3_t7.inp -84.2986244998 OK ( 4.28 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.79 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.42 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.44 sec) dftd3_t11.inp -84.2986400085 OK ( 4.58 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.63 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.59 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.77 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.69 sec) dftd3_t16.inp -2.42360772710E-02 OK ( 2.72 sec) argon-vdW-DF1.inp -85.04054534692067 OK ( 1.40 sec) argon-vdW-DF2.inp -85.20254545254816 OK ( 1.51 sec) argon-vdW-DF-cx.inp -84.54205188165712 OK ( 1.50 sec) argon-vdW-DF1-C09.inp -84.50117957603221 OK ( 1.39 sec) argon-vdW-DF-optB88.inp -84.83650261177323 OK ( 2.61 sec) argon-vdW-DF-optPBE.inp -84.83934531955798 OK ( 2.76 sec) argon-vdW-DF2-b86r.inp -84.62927314675834 OK ( 1.58 sec) argon-vdW-DF-cx0p.inp -42.30332492815187 OK ( 7.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-vdw-corr-2 (98 of 263) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-1 (116 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284005 OK ( 9.86 sec) H2_tz2p_lri_diag.inp -1.05776908391570 OK ( 3.44 sec) H2_tz2p_lri_ot.inp -1.10263848158178 OK ( 3.32 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.42 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.72 sec) O2_debug_ints.inp - OK ( 3.77 sec) H2O_lri_stress.inp -17.14960221355787 OK ( 2.94 sec) H2O_lri_inv_autoselect.inp -17.14529622380717 OK ( 1.46 sec) H2O_lri_shg.inp -10.25090613732518 OK ( 2.00 sec) H2O_lri_molopt.inp -17.16069004532823 OK ( 12.40 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lrigpw (100 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-2 (117 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 9.26 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581142 OK ( 8.85 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 11.40 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 8.40 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959952 OK ( 12.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mom-2 (105 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-dm (118 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 6.99 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 8.48 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 9.90 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.73 sec) Ar_neumann.inp -21.07453252008567 OK ( 21.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-1-2 (107 of 263) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-5-vib (119 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-3 CO.inp -113.27555193628895 OK ( 3.26 sec) CO_xastpxhh.inp -103.60211898341191 OK ( 8.23 sec) CO_xastpval.inp -113.27555193676132 OK ( 0.71 sec) CO_xastpxhh_loclist.inp -89.94440214385645 OK ( 1.81 sec) CO_xes_core1homo0.inp -112.77416154443762 OK ( 4.91 sec) CO_xes_core0.5.inp -103.51266887220304 OK ( 8.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-3 (113 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-2 (120 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.77 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.19 sec) JAC_distr.inp -0.123353543684E+03 OK ( 23.89 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.48 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.16 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.49 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.14 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.73 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.28 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.15 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.65 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.77 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.66 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.11 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.15 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.21 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.50 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.24 sec) cubane_15.inp 0.1143720633 OK ( 0.55 sec) cubane_0.inp 0.1143720633 OK ( 0.51 sec) cf_genpot_debug.inp - OK ( 0.40 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.12 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.15 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.71 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.15 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.55 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.63 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.65 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.59 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-6 (103 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-7-2 (121 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287975 OK ( 7.42 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287975 OK ( 7.33 sec) CH3-BP-NONE.inp -7.36784986947975 OK ( 7.39 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 8.68 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702643 OK ( 5.54 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349216 OK ( 8.39 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-1 (109 of 263) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-lr (122 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.08 sec) CH4-PBE0_TC.inp -7.94392207395013 OK ( 6.76 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 7.36 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 13.93 sec) CH4-PBE0_TC_LRC.inp -7.96099821193464 OK ( 9.53 sec) farming-1.inp - OK ( 14.89 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853284 OK ( 1.90 sec) Ne-periodic-shortrange.inp -772.98184640121065 OK ( 12.41 sec) wB97X-V.inp -1.11098988553847 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-4 (104 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sparsity (123 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kind ch2o_1.inp -22.56644338703040 OK ( 0.72 sec) ch2o_2.inp -22.56644338703051 OK ( 0.69 sec) ch2o_3.inp -59.93603129436762 OK ( 0.73 sec) ch2o_4.inp -59.93603129436775 OK ( 0.65 sec) ch2o_5.inp -22.56644338703040 OK ( 0.68 sec) ch2o_6.inp -59.93603129436774 OK ( 0.69 sec) ch2o_7.inp -22.56644338703051 OK ( 0.68 sec) ch2o_8.inp -22.56644338703052 OK ( 0.66 sec) ch2o_9.inp -22.56644338703041 OK ( 0.54 sec) H2_upf.inp -1.13501864848651 OK ( 8.40 sec) H2O_upf.inp -17.11482286207020 OK ( 13.14 sec) CH2O_upf.inp -22.74200363024701 OK ( 18.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kind (112 of 263) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 23.65 sec) JAC_us.inp -0.123302841454E+03 OK ( 21.19 sec) JAC_gen.inp -0.125331681881E+03 OK ( 22.16 sec) arginine.inp 0.109450724370E+00 OK ( 0.38 sec) arginine0.inp 0.115267385339E+00 OK ( 0.26 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.30 sec) water_reord.inp 0.183700943310E-02 OK ( 1.10 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.42 sec) liquid.inp -0.857747949868E+02 OK ( 2.04 sec) wat125.inp -0.201482786158E+01 OK ( 0.59 sec) wat125_Tanneal.inp 125.766658 OK ( 0.63 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.66 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.06 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.47 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.75 sec) acn-2.inp - OK ( 1.12 sec) H2OFe-5_75-2.inp - OK ( 0.74 sec) I3.inp 0.130398739829E+02 OK ( 0.25 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-5 (101 of 263) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-polar (124 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134669 OK ( 23.31 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041641 OK ( 14.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ps-implicit-2-3 (115 of 263) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-grid (125 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-4 (126 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 5.30 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522756 OK ( 4.64 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 4.74 sec) CH4-BP-CAUCHY.inp -8.07859057522757 OK ( 4.95 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 5.63 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.75 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003345589 OK ( 5.26 sec) admm_dbcsr_thread_dist.inp -217.92581915044988 OK ( 14.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-3 (111 of 263) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nonortho (127 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 sec) wat_freq_norot.inp 1736.710173 OK ( 0.17 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.11 sec) wat_mode_sel_range.inp - OK ( 0.10 sec) wat_md_vib_init.inp 165.643771 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.50 sec) N3dye_geoopt.inp 0.5616272352 OK ( 17.11 sec) N3dye_vib_bfgs.inp 1503.829298 OK ( 4.17 sec) N3dye_vib_bfgs2.inp 1721.151826 OK ( 1.45 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.42 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.47 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.34 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.51 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-5-vib (119 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-3 (128 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453744 OK ( 0.34 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.39 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.25 sec) H2_curvy-1.inp -27.808687287777030 OK ( 2.45 sec) H2_curvy-2.inp -27.808687287777037 OK ( 7.28 sec) H2_curvy-3.inp -27.808687287777040 OK ( 2.64 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.35 sec) H2O-ewindow-01.inp -17.178459065026122 OK ( 7.87 sec) H2O-dft-ecube.inp -51.496123149381425 OK ( 5.39 sec) H2O-dipole.inp 0.48621123 OK ( 4.10 sec) H2O-restart-write.inp -51.496123149381411 OK ( 3.88 sec) H2O-restart-read.inp -51.496123418414108 OK ( 1.76 sec) H2O-restart-read-curvy.inp -51.496124073690837 OK ( 2.51 sec) H2O-curvy-prop.inp -17.163926787927785 OK ( 4.14 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.35 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.34 sec) ch4_DIIS-TRS4.inp -7.995026750654203 OK ( 0.85 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 1.50 sec) C_TRS4.inp -5.308718203802047 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-3 (114 of 263) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-trustr (129 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287975 OK ( 7.75 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 8.40 sec) CH3-BP-CAUCHY.inp -7.36936246287975 OK ( 7.98 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 8.78 sec) CH4-BP-MO_DIAG.inp -8.07859057522757 OK ( 4.87 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522756 OK ( 4.85 sec) CH4-BP-NONE.inp -8.07630758920440 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-2 (117 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-6-2 (130 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851088 OK ( 4.08 sec) almo-guess.inp -137.653042892989589 OK ( 9.02 sec) almo-scf.inp -137.652214083398349 OK ( 9.46 sec) almo-d.inp -85.963944793008565 OK ( 14.88 sec) almo-fullx.inp -137.653899517159829 OK ( 4.50 sec) almo-fullx-then-scf.inp -137.653043387279268 OK ( 7.01 sec) almo-then-wannier.inp -137.653091045566185 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-1 (116 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-md-extrap (131 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523578 OK ( 8.89 sec) CH3-BP-NONE_DM.inp -7.36784986947976 OK ( 7.55 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 8.66 sec) CH4-BP-NONE_DM.inp -8.07630758920460 OK ( 5.18 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 5.21 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825145 OK ( 4.15 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-admm-dm (118 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-2-2 (132 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 16.55 sec) H2-block-02.inp -5.92585104419150 OK ( 16.38 sec) H2-block-03.inp -5.92585104419150 OK ( 17.01 sec) H2-block-04.inp -5.92585104419150 OK ( 17.30 sec) H2-block-05.inp -6.05772455352532 OK ( 3.99 sec) H2-block-06.inp -5.79943194410817 OK ( 35.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-block (106 of 263) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-corr_dipm (133 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-4 4ring1.inp -596.99320461857792 OK ( 2.65 sec) 4ring2.inp -596.99253716099849 OK ( 2.60 sec) 5ring1.inp -747.21035426294122 OK ( 2.65 sec) 5ring2.inp -747.21035426294179 OK ( 2.45 sec) 5ring3.inp -747.20965558442981 OK ( 2.73 sec) 6ring1.inp -896.90110401254969 OK ( 2.51 sec) 6ring2.inp -896.90118006227362 OK ( 2.38 sec) 6ring3.inp -896.90058084918348 OK ( 2.52 sec) 6ring4.inp -896.90057395767599 OK ( 2.61 sec) 6ring5.inp -896.90289451061562 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-4 (126 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/LIBTEST (134 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265885 OK ( 7.92 sec) H2O-mp2-gpw-lr.inp -16.964068900721966 OK ( 4.82 sec) H2O-ri-mp2-lr.inp -16.861821881785975 OK ( 7.42 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 18.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-lr (122 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rtp-2 (135 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477407 OK ( 0.42 sec) simple_non-ortho_grid_validate.inp -18.04976254477407 OK ( 0.85 sec) simple_non-ortho_grid_ref.inp -18.04976254477407 OK ( 0.47 sec) simple_non-ortho_grid_dgemm.inp -18.05635356466411 OK ( 0.59 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 0.66 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 0.85 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 0.73 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.74 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 6.98 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 7.36 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 5.16 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-grid (125 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-stress (136 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587666 OK ( 1.26 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.52 sec) Ar-ref-3.inp -42.11488990470018 OK ( 10.92 sec) Ar-ref-4.inp -42.28547136845752 OK ( 14.22 sec) Ar-ref-5.inp -42.11488990470018 OK ( 4.39 sec) Ar-ref-6.inp -42.28547136845758 OK ( 4.64 sec) Ar-ref-7.inp -42.28547136845751 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sparsity (123 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-3 (137 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.56 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 10.53 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.71 sec) H2O_md_polar.inp 0.635494006655 OK ( 24.85 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.29 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.28 sec) h2o_LRraman_LRI.inp 0.004262802152 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-polar (124 of 263) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-1 (138 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.15 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 17.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-corr_dipm (133 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-2-erf (139 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167799 OK ( 0.43 sec) N3-2.inp -29.65932125324608 OK ( 1.90 sec) N3-3.inp -29.49104040769590 OK ( 2.21 sec) N3-4.inp -29.21393266858637 OK ( 2.45 sec) N3-5.inp -29.50636857423681 OK ( 4.78 sec) N3-6.inp -29.47155900838668 OK ( 2.42 sec) N3-7.inp -29.34245996461743 OK ( 3.04 sec) N3-8.inp -27.49588880552093 OK ( 1.89 sec) N3-9.inp -29.51855256900588 OK ( 1.77 sec) N3-10.inp -29.76885496565789 OK ( 1.19 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.85 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.98 sec) H-1.inp -0.48747822927140 OK ( 0.41 sec) H-2.inp -0.48747588716604 OK ( 0.40 sec) H2O-1.inp -15.42239209735920 OK ( 0.34 sec) H2O.inp -17.16150637179235 OK ( 1.45 sec) H2O-dist-1.inp -34.28553811389266 OK ( 0.70 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.65 sec) H2O-dist-3.inp -34.28553811389266 OK ( 0.72 sec) H2O-dist-4.inp -34.28553811389266 OK ( 0.65 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.41 sec) H2_trip.inp -0.71619563505473 OK ( 0.77 sec) C-sic-1.inp -5.25260234791279 OK ( 1.74 sec) C-sic-2.inp -5.28420620593517 OK ( 1.14 sec) C_ot.inp -5.33746454516257 OK ( 0.76 sec) C_fermi.inp -5.34109284627948 OK ( 0.52 sec) Al_fermi.inp -8.17296838715155 OK ( 3.12 sec) H2O-plan-2.inp - OK ( 2.32 sec) H2O-plan-3.inp - OK ( 19.58 sec) H2O-broy.inp -15.92280592863544 OK ( 0.50 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-2 (120 of 263) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-5 (140 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 24.21 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 24.96 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 25.14 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 25.81 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 22.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-slab (108 of 263) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hole-funct (141 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223401 OK ( 8.54 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401848 OK ( 3.65 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312664 OK ( 3.98 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702184 OK ( 8.65 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245486601 OK ( 2.58 sec) Li-hybrid-MCY3.inp -7.46323602712948 OK ( 12.42 sec) Ne-hybrid-MCY3.inp -128.86159937471641 OK ( 4.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-3 (128 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sccs-1 (142 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021757 OK ( 1.36 sec) extrap-2.inp -34.29743946996329 OK ( 1.71 sec) extrap-3.inp -34.29743946992826 OK ( 1.93 sec) extrap-4.inp -23.96820620700137 OK ( 1.88 sec) extrap-5.inp -34.29743946992826 OK ( 1.58 sec) extrap-6.inp -34.29743970376206 OK ( 1.48 sec) extrap-7.inp -24.76638357918705 OK ( 1.75 sec) extrap-8.inp -34.29743792263581 OK ( 1.32 sec) extrap-9.inp -34.29743942804507 OK ( 1.84 sec) extrap-10.inp -34.29743946992826 OK ( 1.50 sec) extrap-1-far.inp -34.03789069166127 OK ( 1.36 sec) extrap-2-far.inp -34.03789067208657 OK ( 1.43 sec) extrap-3-far.inp -34.03789067213826 OK ( 1.30 sec) extrap-4-far.inp -34.03789067210306 OK ( 1.32 sec) extrap-5-far.inp -34.03789067213826 OK ( 1.46 sec) extrap-6-far.inp -34.03789055570317 OK ( 1.41 sec) extrap-7-far.inp -34.03789064672532 OK ( 1.52 sec) extrap-8-far.inp -34.03789067213740 OK ( 1.49 sec) extrap-9-far.inp -34.03789088339506 OK ( 1.85 sec) extrap-10-far.inp -34.03789067213826 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-md-extrap (131 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-bs (143 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.21 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.52 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310740 OK ( 0.43 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.56 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699081 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.64 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.47 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.42 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735339 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.65 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.59 sec) UO2-switch2binary_restart-2.inp -77.379440574248136 OK ( 0.63 sec) UO2-switch2binary_restart-3.inp -77.372160495540001 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763522 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559201 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 1.14 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.26 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.51 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.64 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232667 OK ( 0.43 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309756 OK ( 0.64 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.62 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219455 OK ( 0.95 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.45 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101404 OK ( 0.60 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.80 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.96 sec) UO2-2x2x2-cascade-1.inp -77.223324647988520 OK ( 3.79 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115207 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089738 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232681 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377112 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543672 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499302 OK ( 0.46 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070679 OK ( 0.45 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068335 OK ( 0.36 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070793 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845611 OK ( 1.01 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852603 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855189 OK ( 0.31 sec) UO2-4x4x4-fixd.inp -619.588154772232770 OK ( 0.85 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.70 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.63 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.23 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-7-2 (121 of 263) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt (144 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.73 sec) H2O-meta.inp -17.16168353866057 OK ( 4.74 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 2.00 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.14 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 2.87 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 2.81 sec) H2O-tpss.inp -34.47564039700950 OK ( 2.38 sec) H2O-tpss_new.inp -34.47564039700952 OK ( 2.11 sec) farming.inp - OK ( 4.50 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.50 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.65 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-2-2 (132 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-3 (145 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.15 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.82 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.37 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.27 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.27 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.24 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.66 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.17 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.62 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.75 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.31 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.43 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.19 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.10 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701470418 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rtp-2 (135 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sccs-3 (146 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650717 OK ( 4.62 sec) si8_kerker.inp -31.15224294859119 OK ( 4.66 sec) si8_pulay.inp -31.16058546019681 OK ( 4.65 sec) si8_broy.inp -31.14863007620937 OK ( 4.51 sec) si8_pulay_md.inp -31.16148751713638 OK ( 18.46 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 8.68 sec) si8_pulay_reduce.inp -31.16058546019713 OK ( 4.96 sec) si8_pulay_restore.inp -31.16058546019603 OK ( 4.80 sec) si8_pulay_inverse.inp -31.16058546019678 OK ( 4.52 sec) si8_pulay_inv_dbcsr.inp -31.16058546019468 OK ( 4.63 sec) si8_pulay_off.inp -33.01431207828310 OK ( 4.81 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986724 OK ( 4.85 sec) si8_pulay_mocubes.inp -31.16058546019586 OK ( 5.04 sec) si7c_kerker_test4.inp -32.89092890929146 OK ( 5.72 sec) si7c_kerker_test4_nopmix.inp -32.96309487122836 OK ( 5.52 sec) si7c_pulay_gapw.inp -32.83710556026521 OK ( 7.25 sec) si7c_broy_gapw.inp -32.76991775845801 OK ( 7.96 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208426 OK ( 9.24 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739010 OK ( 1.81 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873962 OK ( 9.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-5 (110 of 263) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-1 (147 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nonortho graphite.inp -0.195249325149E+02 OK ( 1.51 sec) graphite2.inp -0.197272966934E+02 OK ( 1.88 sec) graphite3.inp -0.195249325149E+02 OK ( 1.51 sec) graphite-stm.inp - OK ( 15.16 sec) graphite-lumo.inp -15.517030 OK ( 3.63 sec) graph_b111.inp 2.15956187930E+01 OK ( 22.85 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 29.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nonortho (127 of 263) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-laplace-mp2 (148 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093565 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 2.08 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 2.42 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 2.20 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-2-erf (139 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NNP/regtest-1 (149 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679364E+00 OK ( 15.89 sec) ch3.inp 2.83902801588E+01 OK ( 7.10 sec) ch4-admm.inp -7.10694496327E+00 OK ( 13.95 sec) h2o.inp 1.26297506958E+01 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-stress (136 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-5 (150 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 3.02 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 3.01 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 2.13 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 7.42 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 7.21 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-5 (140 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-7 (151 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784476 OK ( 12.59 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 34.00 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 5.45 sec) ice-block-diag-trustr.inp -137.557304501045195 OK ( 19.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-trustr (129 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sos-mp2-lr (152 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.20 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.48 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.23 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.87 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.30 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.44 sec) al2o3.inp -0.281494799779E+03 OK ( 0.98 sec) al2o3-res.inp -0.281518554272E+03 OK ( 3.01 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.48 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.54 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.51 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.72 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.39 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.28 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.45 sec) NaCl.inp -0.754271873807E+02 OK ( 0.71 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.55 sec) water_2_TS.inp -0.0007023080 OK ( 3.17 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.06 sec) argon.inp -0.0001787063 OK ( 2.26 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.42 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.58 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.08 sec) agpt.inp -0.292077327941E+01 OK ( 0.88 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.16 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.05 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-3 (137 of 263) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-3 (153 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408233 OK ( 12.35 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 14.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sccs-1 (142 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-strong (154 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/LIBTEST test_01.inp - OK ( 8.12 sec) test_02.inp - OK ( 1.81 sec) test_pw.inp - OK ( 0.28 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 14.55 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.13 sec) test_cp_fm_gemm_02.inp - OK ( 0.18 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.29 sec) dbcsr_types.inp - OK ( 0.20 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.38 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.34 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.44 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.32 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.30 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.32 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.32 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_io_1.inp - OK ( 0.14 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.86 sec) test_eri_mme_accuracy.inp - OK ( 1.75 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.02 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.69 sec) test_eri_mme_performance.inp - OK ( 3.52 sec) test_minimax.inp - OK ( 0.94 sec) test_shg_integrals_01.inp - OK ( 2.02 sec) test_shg_integrals_02.inp - OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/LIBTEST (134 of 263) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-stress (155 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 11.88 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 14.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sccs-3 (146 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-2-swave (156 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 1.63 sec) H2-big-2.inp -27.808422055528265 OK ( 1.76 sec) H2-big-3.inp -27.808586398678841 OK ( 1.74 sec) H2-big-4.inp -27.808505168773820 OK ( 1.56 sec) H2-big-5.inp -18.233645147453597 OK ( 0.79 sec) H2-big-6.inp -18.233645147453597 OK ( 0.64 sec) H2-big-7.inp -27.808422055041142 OK ( 3.18 sec) H2-big-8.inp -27.808422055041135 OK ( 2.57 sec) H2-big-9.inp -27.808395635731468 OK ( 1.57 sec) H2-big-10.inp -27.861567963886792 OK ( 7.31 sec) H2-big-11.inp -27.861591302255857 OK ( 13.62 sec) H2-big-12.inp -27.808422055041135 OK ( 1.64 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.53 sec) H2-big-nimages.inp -27.808422055041142 OK ( 1.79 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.35 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.26 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-1 (138 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-4-3 (157 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.27 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.02 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.30 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.22 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.17 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.25 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.62 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.20 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.33 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.47 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.51 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-tddfpt (144 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-4 (158 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.91 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 1.96 sec) He2H-cdft-state-1b.inp 0.515235783264 OK ( 3.65 sec) He2H-cdft-state-2a.inp 1.994632273717 OK ( 3.47 sec) He2H-cdft-state-2b.inp 1.852668458834 OK ( 1.68 sec) He2H-mixed-cdft-1.inp -6.84813719615540 OK ( 1.40 sec) He2H-mixed-cdft-2.inp -7.90368524223543 OK ( 1.38 sec) He2H-mixed-cdft-3.inp -5.78009324695155 OK ( 1.07 sec) He2H-mixed-cdft-4.inp -6.73674734065754 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-5 (150 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-2 (159 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137045 OK ( 1.01 sec) C4H10-qmmm-gauss-1.inp -27.99615935897713 OK ( 0.66 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.77 sec) C4H10-qmmm-gauss-3.inp -16.28646466174791 OK ( 1.36 sec) C4H10-qmmm-gauss-4.inp -14.20640099562940 OK ( 1.42 sec) C4H10-qmmm-gauss-5.inp -14.20640099562941 OK ( 1.40 sec) C4H10-qmmm-gauss-6.inp -14.20640099562937 OK ( 1.55 sec) C4H10-qmmm-gauss-7.inp -14.93841856836998 OK ( 1.37 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.76 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.86 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.89 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.89 sec) sio2-qmmm-gauss-1.inp -487.25602648630149 OK ( 1.44 sec) sio2-qmmm-gauss-2.inp -487.31898448582228 OK ( 1.99 sec) sio2-qmmm-gauss-3.inp -488.02714102063823 OK ( 1.20 sec) constr.inp -28.2314151411 OK ( 3.28 sec) C4H10-qmmm-gauss-12.inp -14.20640099562916 OK ( 1.41 sec) constr_hb_mm.inp -30.72831524249525 OK ( 2.40 sec) constr_hb_qm.inp -30.55019251858205 OK ( 2.38 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-3 (145 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-laplace-mp2-cubic (160 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483274 OK ( 9.48 sec) RI_laplace_MP2_CH3.inp -7.261764758835888 OK ( 10.60 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494373 OK ( 10.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-laplace-mp2 (148 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-image (161 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661961 OK ( 11.53 sec) H2O-sos-mp2-lr.inp -16.861066997408063 OK ( 11.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sos-mp2-lr (152 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-6-4 (162 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 4.09 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832589 OK ( 5.63 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 1.05 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 1.24 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.39 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729497 OK ( 2.14 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.18 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835360 OK ( 7.13 sec) CH_GV09_1.0.inp -4.43307760723517 OK ( 11.78 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 14.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hole-funct (141 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-4 (163 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 19.08 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 17.98 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 18.37 sec) si8_noort_broy_wc_direct_ene.inp 555.1771779184 OK ( 18.28 sec) si8_lsd_broy_stm.inp -30.92831595126410 OK ( 6.59 sec) si8_lsd_broy_wc_ene.inp 1440.4655687066 OK ( 5.60 sec) si8_lsd_broy_wc.inp 2032.3788466189 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-6-2 (130 of 263) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-1-vib (164 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329914 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743671 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491837 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-2-swave (156 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-2 (165 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833848450 OK ( 11.37 sec) cu2cl6_m3_std.inp -169.43148332626271 OK ( 11.35 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859848 OK ( 10.64 sec) cu2cl6_m3_clp6cud9.inp -183.76051965969702 OK ( 11.52 sec) o2.inp -31.67129696552988 OK ( 11.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-bs (143 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-2 (166 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.84 sec) HeH-cdft-newton-fd1.inp -2.432124885940938 OK ( 6.86 sec) HeH-cdft-md-newton-1-1.inp -2.438122049363981 OK ( 3.53 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477950 OK ( 5.09 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477950 OK ( 5.14 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301805 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-4-3 (157 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-gapw (167 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.27 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.58 sec) H+.inp 0.016349647995117 OK ( 0.51 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.36 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632460 OK ( 0.06 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.68 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.99 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.04 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.58 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.90 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.90 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 6.16 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 3.53 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.27 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.04 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-3 (153 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-2 (168 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 11.51 sec) bn.inp -50.599959228811926 OK ( 15.69 sec) BNH2-sheet.inp -13.641848377424122 OK ( 11.66 sec) FH-chain.strong.inp -98.638850796748173 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-strong (154 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-3 (169 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 4.34 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 4.60 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 4.29 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 6.86 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-image (161 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-2 (170 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.68 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.67 sec) vib-mixed.inp 2160.693948 OK ( 3.74 sec) dip-mixed.inp -17.248506334913014 OK ( 1.00 sec) vib-int-mixed.inp 2284.489403 OK ( 14.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-1-vib (164 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-chi-1 (171 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463697 OK ( 11.27 sec) H2O_ADMM_MP2.inp -17.098151921328963 OK ( 14.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-4 (163 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-4-2 (172 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400338 OK ( 5.01 sec) si8_broy_kry.inp -31.06534449832527 OK ( 7.42 sec) si8_broy_kry_r.inp -31.06537126808027 OK ( 15.30 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.22 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.55 sec) si8_broy_lsd.inp -31.14863007679916 OK ( 8.26 sec) md-01.inp -0.116386167908E+01 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-7 (151 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-nonscc (173 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.03 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.02 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.07 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.34 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.14 sec) ethene.inp 0.300193181240E-02 OK ( 0.37 sec) butane.inp 0.465913117368E-01 OK ( 0.83 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.65 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.34 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.55 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.35 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.35 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.35 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.33 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.16 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.40 sec) h2po4.inp -0.793833783008E+01 OK ( 0.85 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.31 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.17 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.77 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.14 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.14 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-2 (159 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-double-hybrid-3 (174 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720167 OK ( 11.56 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944015 OK ( 12.69 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944009 OK ( 13.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-laplace-mp2-cubic (160 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-filtermat (175 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664165 OK ( 2.17 sec) c8_broy.inp -43.77621008751589 OK ( 2.20 sec) c8_broy_gop.inp -44.22132785401266 OK ( 4.49 sec) c8_broy_gapw.inp -41.31719460954753 OK ( 3.60 sec) c8_broy_gapw_gop.inp -41.82739236901060 OK ( 7.71 sec) Ne_nlcc_md.inp -70.15254024270345 OK ( 4.83 sec) c8_broy_elpa.inp -43.77621008751666 OK ( 2.02 sec) Ne_GAPW_nlcc_md.inp -70.17028025545595 OK ( 4.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-6-4 (162 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-3 (176 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 14.47 sec) H2O-02.inp -17.157097357547663 OK ( 10.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-2 (166 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-2 (177 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728124 OK ( 2.29 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.37 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475012 OK ( 7.31 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-gapw (167 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-4 (178 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.36 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.70 sec) nh3-meta-ref.inp - OK ( 0.36 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.71 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.81 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.63 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.70 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.74 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.81 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.30 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.29 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.27 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.24 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.21 sec) loop.inp -0.110975214201E+01 OK ( 0.45 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.12 sec) cyhex.inp 0.334467445119E-01 OK ( 0.20 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.08 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.07 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.46 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.24 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.26 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.27 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.59 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.73 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.16 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.66 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.66 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.71 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.55 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424973 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-4 (158 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kp-3 (179 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276402 OK ( 6.71 sec) CH3_GPW.inp -7.299545357478562 OK ( 14.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-3 (169 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-4 (180 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316860E-02 OK ( 3.41 sec) LiH-stress-lda-uks.inp -5.41331233590E-02 OK ( 4.89 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 4.35 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 7.99 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 3.70 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 24.40 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 7.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-stress (155 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-rpa-rse (181 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.38 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.45 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.40 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.12 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.13 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.14 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.12 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.33 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.56 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.15 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.13 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.37 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.74 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.74 sec) sod.inp 0.119421504330E+02 OK ( 0.24 sec) sod2.inp 0.119421504330E+02 OK ( 0.24 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.12 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.26 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.55 sec) H2O-ST_debug.inp 0.000001983080 OK ( 3.97 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.31 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.22 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.58 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.64 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-2 (165 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-vdw-corr-1 (182 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.41 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.81 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.80 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.81 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.98 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 1.04 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 1.01 sec) ace_ala_nme_pm6_07.inp -67.527158349506635 OK ( 1.73 sec) ace_ala_nme_pm6_08.inp -67.527158340800725 OK ( 1.77 sec) ace_ala_nme_pm6_09.inp -67.527158270778955 OK ( 1.71 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 1.03 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.06 sec) ace_ala_nme_pm6_12.inp -67.527165483130375 OK ( 1.13 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.38 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-2 (168 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-epr-2 (183 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.18 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.88 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.94 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-chi-1 (171 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw-ic-model (184 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-1 Ac.inp -24338.791030113996 OK ( 0.26 sec) Ag.inp -5315.691187428845 OK ( 0.50 sec) Al.inp -242.815232497779 OK ( 0.29 sec) Am.inp -30427.792798441707 OK ( 0.54 sec) Ar.inp -526.694446799817 OK ( 0.31 sec) As.inp -2260.822276847645 OK ( 0.51 sec) At.inp -21838.167125322645 OK ( 0.08 sec) Au.inp -19017.203789898136 OK ( 0.27 sec) Ba.inp -8135.267022793002 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.07 sec) Bi.inp -21538.492056252424 OK ( 0.80 sec) B.inp -24.642996122822 OK ( 0.32 sec) Bk.inp -29092.102935137122 OK ( 0.21 sec) Br.inp -2573.230344502088 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522530 OK ( 0.03 sec) Ce.inp -7580.953295739570 OK ( 0.31 sec) Cf.inp -32945.088998310312 OK ( 0.16 sec) C.inp -37.800453482379 OK ( 0.32 sec) Cl.inp -12.014421996940 OK ( 0.09 sec) Cm.inp -32145.587504854866 OK ( 0.13 sec) Co.inp -1380.064008932948 OK ( 0.25 sec) Cr.inp -1048.280115347584 OK ( 0.27 sec) Cs.inp -7783.852858866935 OK ( 0.45 sec) Cu.inp -1660.947580362261 OK ( 0.48 sec) Dy.inp -12424.359254432262 OK ( 0.36 sec) Er.inp -13365.376348109570 OK ( 0.30 sec) Es.inp -28975.418149043075 OK ( 0.03 sec) Eu.inp -11038.900942216127 OK ( 0.34 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344765 OK ( 0.33 sec) Fr.inp -24256.533496930158 OK ( 0.32 sec) Ga.inp -141.305136524844 OK ( 0.12 sec) Gd.inp -10382.687670791558 OK ( 0.23 sec) Ge.inp -2076.605271023548 OK ( 0.62 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084755 OK ( 0.21 sec) Hg.inp -18489.969415112202 OK ( 0.66 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656390 OK ( 0.36 sec) I.inp -6277.337937891362 OK ( 0.04 sec) In.inp -5742.002592064528 OK ( 0.39 sec) Ir.inp -16809.392853649304 OK ( 0.47 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.07 sec) La.inp -8907.178393447795 OK ( 0.11 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558739 OK ( 0.16 sec) Lu.inp -13847.754838320021 OK ( 0.15 sec) Md.inp -32034.920390459196 OK ( 0.13 sec) Mg.inp -199.838235999807 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900050 OK ( 0.71 sec) Nb.inp -3788.706944734588 OK ( 0.23 sec) Nd.inp -9285.360557295477 OK ( 0.69 sec) Ne.inp -128.741292431383 OK ( 0.53 sec) Ni.inp -1507.584369129008 OK ( 0.48 sec) N.inp -54.324392743876 OK ( 0.11 sec) No.inp -32781.062987846955 OK ( 0.12 sec) Np.inp -26324.227023421867 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.10 sec) Os.inp -16293.593739778878 OK ( 0.20 sec) Pa.inp -25009.637645804305 OK ( 0.20 sec) Pb.inp -19523.620036653592 OK ( 0.51 sec) Pd.inp -4937.941493761919 OK ( 0.57 sec) P.inp -341.025422074614 OK ( 0.73 sec) Pm.inp -9651.249736044896 OK ( 0.25 sec) Po.inp -20670.502303047491 OK ( 0.27 sec) Pr.inp -8895.969300207922 OK ( 0.21 sec) Pt.inp -16995.855824396462 OK ( 0.22 sec) Pu.inp -27028.459891878814 OK ( 0.57 sec) Ra.inp -14723.104398983776 OK ( 0.18 sec) Rb.inp -2936.319637163679 OK ( 0.49 sec) Re.inp -15779.783125021433 OK ( 0.13 sec) Rh.inp -4682.991529519683 OK ( 0.07 sec) Rn.inp -21819.776384259421 OK ( 0.60 sec) Ru.inp -4438.882360361489 OK ( 0.27 sec) Sb.inp -6310.230407621437 OK ( 0.24 sec) Sc.inp -758.665287388327 OK ( 0.20 sec) Se.inp -2401.120959563851 OK ( 0.34 sec) Si.inp -289.360567005379 OK ( 0.29 sec) S.inp -398.093297681921 OK ( 0.25 sec) Sm.inp -10038.122558654821 OK ( 0.44 sec) Sn.inp -6019.814831869659 OK ( 0.27 sec) Sr.inp -3129.388218546495 OK ( 0.17 sec) Ta.inp -14795.474901677391 OK ( 0.31 sec) Tb.inp -11229.649115708391 OK ( 0.17 sec) Tc.inp -4206.714144398890 OK ( 0.11 sec) Te.inp -6614.277191170439 OK ( 0.34 sec) Th.inp -24362.665311389970 OK ( 0.47 sec) Ti.inp -849.069869775766 OK ( 0.34 sec) Tl.inp -18964.980392422673 OK ( 0.12 sec) Tm.inp -12943.673231341267 OK ( 0.47 sec) U.inp -25598.130377186102 OK ( 0.92 sec) V.inp -941.660675122610 OK ( 0.07 sec) W.inp -15283.018032218402 OK ( 0.33 sec) Xe.inp -5307.534782330841 OK ( 0.20 sec) Yb.inp -13395.794054369193 OK ( 0.19 sec) Y.inp -3333.557345854182 OK ( 0.13 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697581 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-1 (147 of 263) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rs-dhft (185 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 8.12 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.30 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 9.05 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 45.95 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 9.11 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NNP/regtest-1 (149 of 263) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-meta (186 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880804 OK ( 2.06 sec) wfn_ex2.inp -636.12635360968181 OK ( 1.66 sec) wfn_ex3.inp -636.12635356503517 OK ( 2.09 sec) wfn_ex4.inp -636.12635359101012 OK ( 2.43 sec) H2O-4.inp -636.04298707951091 OK ( 3.73 sec) LiH.inp 1.04528094398E+01 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-3 (176 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/xTB/regtest (187 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320637 OK ( 5.34 sec) CH3_B2PLYP_allelec.inp -39.834792818663502 OK ( 12.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-double-hybrid-3 (174 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-9 (188 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.92 sec) HeH-cdft-newton-fd1backward.inp -2.80099354450207 OK ( 1.64 sec) HeH-cdft-newton-fd2.inp -2.71320362595321 OK ( 2.10 sec) HeH-cdft-newton-fd1central.inp -2.76357768920816 OK ( 2.25 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852794166309 OK ( 6.15 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516500 OK ( 1.22 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811928524 OK ( 7.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-4-2 (172 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-double-hybrid-1 (189 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gw-ic-model (184 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nlmo (190 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 3.60 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728338 OK ( 4.89 sec) CH3-hybrid-handh-lsd.inp -39.50416074421410 OK ( 4.34 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535602 OK ( 4.36 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303253 OK ( 4.22 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 4.17 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-2 (170 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-4 (191 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359820 OK ( 0.10 sec) ch2o-3.inp -5.81373413468792 OK ( 0.17 sec) ch2o-r.inp -5.81373413468792 OK ( 0.13 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.67 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.76 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.50 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.66 sec) MoS.inp -2.99616182900092 OK ( 0.42 sec) n2.inp -4.86560729572791 OK ( 0.66 sec) s2.inp -4.83731808711857 OK ( 0.11 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.33 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.59 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.90 sec) si_kp2.inp - OK ( 7.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-nonscc (173 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-8 (192 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753354 OK ( 10.86 sec) Cubic_RPA_RSE_H2.inp -1.174785704101148 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ri-rpa-rse (181 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-4-1 (193 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.51 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.73 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-epr-2 (183 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/SE/regtest_2 (194 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 1.51 sec) H2O-32-xtb-ls-2.inp -46.150675466617464 OK ( 0.47 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.59 sec) H2O-32-xtb-ls-4.inp -92.315984055047494 OK ( 0.78 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.66 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.75 sec) H2O-32-xtb-ls-7.inp -92.315984880279260 OK ( 0.70 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.72 sec) H2O-xtb-tc2-1.inp -92.315984177510884 OK ( 0.71 sec) H2O-xtb-tc2-2.inp -92.315984177511140 OK ( 0.70 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.35 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.48 sec) h2o_vib.inp 1465.675518 OK ( 3.87 sec) tmol.inp -41.908538858132424 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/xTB/regtest-4 (180 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-1 (195 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356144 OK ( 8.61 sec) H2O-rsLDAlrMP2.inp -16.899255585036173 OK ( 8.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rs-dhft (185 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/DFTB/regtest (196 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260890 OK ( 4.06 sec) 2gly_IT-NEB-CV.inp -1.78745287490119 OK ( 4.74 sec) 2gly_IT-NEB-CV-res.inp -1.79824935353418 OK ( 1.62 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295082937 OK ( 9.97 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84547368096673 OK ( 9.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-4 (178 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-10 (197 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346230151153 OK ( 10.26 sec) H2O_B2PLYP.inp -76.294872753305540 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-double-hybrid-1 (189 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sccs-2 (198 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.25 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.26 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.21 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.24 sec) epc_2.inp -5.77017237051011 OK ( 0.24 sec) epc_3.inp -5.77019903377017 OK ( 0.25 sec) epc_4.inp -5.77021119370205 OK ( 0.31 sec) fdeb_1.inp - OK ( 1.45 sec) fdeb_2.inp - OK ( 1.43 sec) fdeb_3.inp - OK ( 0.91 sec) fdeb_4.inp - OK ( 1.39 sec) fdeb_5.inp - OK ( 1.11 sec) fdeb_6.inp - OK ( 1.45 sec) fdeb_7.inp - OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/xTB/regtest (187 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-6-3 (199 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111452 OK ( 2.88 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.26 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.73 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.36 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.16 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.41 sec) dftd3src1.inp -0.02610167828267 OK ( 6.32 sec) dftd3src2.inp -0.01190472610032 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-vdw-corr-1 (182 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-4 (200 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.50 sec) crys_per_qmmm_anal.inp -0.03306937253913 OK ( 2.34 sec) crys_per_qmmm_spln.inp -0.03306936689210 OK ( 2.29 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.32 sec) acn-qmmm-re.inp -14.78512402428098 OK ( 0.79 sec) acn-conn-1.inp -291.88277950591635 OK ( 2.90 sec) wat_nacl.inp -16.691503876246998 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-4 (191 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-md-lgvregion (201 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 9.62 sec) C2H4_GRRM.inp -13.92453880694718 OK ( 0.34 sec) h2o_GRRM.inp 1465.675518 OK ( 3.38 sec) C2H4_frozen_GRRM.inp -13.92453880694717 OK ( 0.31 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.78 sec) C2H4_SCINE.inp -13.13721155240760 OK ( 0.57 sec) h2o_SCINE.inp 1465.675518 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-9 (188 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hirshfeld (202 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 21.74 sec) acid_water_meta.inp -79.84585655596862 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-meta (186 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-eda (203 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.81 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.87 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.85 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.47 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.81 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.59 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.87 sec) Si_tersoff_qmmm.inp -3418.06809308933407 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/SE/regtest_2 (194 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-2-1 (204 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.80 sec) HeH-cdft-secant.inp -2.43380161366957 OK ( 2.58 sec) HeH-cdft-broyden-bt1.inp -2.43247404298126 OK ( 4.24 sec) HeH-cdft-broyden-bt2.inp -2.43226496743117 OK ( 4.48 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270786047563 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-4-1 (193 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-1 (205 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.20 sec) G87_2.inp -0.145433971013E+01 OK ( 3.42 sec) G96.inp -0.136974966200E+01 OK ( 3.56 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.51 sec) water.inp -0.217671791223E-04 OK ( 1.09 sec) water_vel.inp 0.326955141887E-03 OK ( 1.18 sec) water_2.inp 0.210987116850E-02 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-8 (192 of 263) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 37.43 sec) bn1.inp 27 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-kp-3 (179 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-refine (206 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-2 (207 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 11.99 sec) Si-nlmos.inp 118.5296581662 OK ( 12.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nlmo (190 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-4 (208 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.34 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.12 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868763 OK ( 7.00 sec) Ru.inp -15.9518066199 OK ( 2.75 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.14 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.07 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.09 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.31 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0620535472 OK ( 0.17 sec) slater_7.inp -2.8616551305 OK ( 1.45 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.25 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751047 OK ( 3.68 sec) C.inp -37.799871796427 OK ( 0.27 sec) C_ADMM.inp -37.758721798836 OK ( 0.22 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-2 (177 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-1 (209 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012424 OK ( 7.60 sec) Li.inp -7.442887463667669 OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mp2-1 (195 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-all-electron (210 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702957 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sccs-2 (198 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-shell-pol (211 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.09 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.08 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.07 sec) epc_1.inp -4.07357205844602 OK ( 0.15 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.11 sec) epc_4.inp -4.07358020377115 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.06 sec) fdeb_2.inp - OK ( 1.20 sec) fdeb_3.inp - OK ( 1.00 sec) fdeb_4.inp - OK ( 1.41 sec) fdeb_5.inp - OK ( 1.06 sec) fdeb_6.inp - OK ( 1.46 sec) fdeb_7.inp - OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/DFTB/regtest (196 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-double-hybrid-2 (212 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058509 OK ( 12.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-almo-eda (203 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-excl-R (213 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 1.63 sec) langevin_regions-2.inp -34.29678091854694 OK ( 1.48 sec) langevin_regions-3.inp -34.28350497029997 OK ( 1.45 sec) langevin_regions-4.inp -34.28727330165907 OK ( 1.60 sec) langevin_regions-5.inp -34.36743843099325 OK ( 2.22 sec) langevin_regions-6.inp -34.36335813030995 OK ( 2.26 sec) langevin_regions-7.inp -34.37404120268135 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-md-lgvregion (201 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-14 (214 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.17 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.20 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.20 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.27 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.71 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.56 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.74 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.73 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.34 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.67 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.87 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.33 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.95 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.86 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-10 (197 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-excl-G (215 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641258427 OK ( 10.89 sec) Si_bulk8-2.inp -31.297821641248749 OK ( 11.36 sec) Si_bulk8-3.inp -31.297821641294043 OK ( 11.20 sec) Si_bulk8-4.inp -31.297821641293137 OK ( 11.00 sec) Si_bulk8-5.inp -31.297821642949213 OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dft-filtermat (175 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FE/regtest-1 (216 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.53 sec) NO2-ROKS.inp -203.77833570926876 OK ( 2.80 sec) C-levelshift.inp -37.44694658478307 OK ( 1.59 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.06 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gapw-2 (207 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-2 (217 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 2.10 sec) water-cdft-1.inp 7.980507208154 OK ( 0.46 sec) water-cdft-2.inp 7.980507208154 OK ( 0.46 sec) water-cdft-3.inp 7.980507208154 OK ( 0.49 sec) water-cdft-4.inp 7.980507208154 OK ( 0.49 sec) water-cdft-5.inp 7.980507208154 OK ( 0.40 sec) water-cdft-6.inp 7.980507208154 OK ( 0.46 sec) water-cdft-9.inp 9.993315307080 OK ( 5.55 sec) water-cdft-7.inp 7.895327942825 OK ( 0.40 sec) water-cdft-8.inp 7.980463707323 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-1 (205 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-3 (218 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.87 sec) h2o_ot_refine_2.inp -17.09533893327903 OK ( 0.90 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 1.11 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.93 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 1.46 sec) o2_ot_refine_2.inp -31.29867256671333 OK ( 1.45 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.67 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 1.66 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.34 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-refine (206 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-1 (219 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.94 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.98 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-all-electron (210 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rtp-1 (220 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508796 OK ( 6.09 sec) H2O_DSD-BLYP.inp -76.311305833143180 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-double-hybrid-2 (212 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-as (221 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.26 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.09 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.14 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.20 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.18 sec) argon.inp -0.211229963864E+00 OK ( 0.91 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.68 sec) water_1.inp 0.374760458659E-02 OK ( 1.07 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.11 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.11 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.97 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-1-1 (209 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-3 (222 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.40 sec) htest_2.inp -17.14603641519600 OK ( 0.39 sec) htest_3.inp -17.14603641519601 OK ( 0.50 sec) htest_4.inp -17.14603641519601 OK ( 0.45 sec) htest_5.inp -17.14603641519600 OK ( 0.33 sec) htest_6.inp -17.14603641519601 OK ( 0.66 sec) htest_7.inp -17.13771713041178 OK ( 0.40 sec) htest_8.inp -17.13771713041179 OK ( 0.51 sec) htest_9.inp -17.13771713041178 OK ( 0.75 sec) hlsd_1.inp -16.81101156813313 OK ( 0.74 sec) hlsd_2.inp -16.81101156813313 OK ( 1.15 sec) hlsd_3.inp -16.81101156813313 OK ( 1.02 sec) hlsd_4.inp -16.81101156813313 OK ( 0.88 sec) hlsd_5.inp -16.81101156813313 OK ( 1.06 sec) hlsd_6.inp -16.80070757658134 OK ( 0.99 sec) hlsd_7.inp -16.80070757658133 OK ( 0.91 sec) hlsd_8.inp -16.80070757658132 OK ( 1.31 sec) hlsd_9.inp -16.80070757658134 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hirshfeld (202 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FARMING/regtest-1 (223 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.91 sec) H2-vib_tc.inp -5.75148845 OK ( 6.99 sec) H2O-2.inp -17.14619644944912 OK ( 0.88 sec) H2O-3.inp -17.14553123442894 OK ( 0.86 sec) H2O-4.inp -17.14677584577026 OK ( 0.95 sec) ZrO.inp -62.20561057734395 OK ( 0.53 sec) Ar-12.inp -21.04251999575908 OK ( 0.83 sec) Ar-13.inp -21.12624107439710 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-2-1 (204 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-2 (224 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137082815 OK ( 5.30 sec) si8_lsd_broy_wc_list.inp 992.1693046292 OK ( 5.58 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824375 OK ( 5.62 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.29 sec) c8_kerker.inp -44.11857062837820 OK ( 1.28 sec) c8_pmix.inp -43.56688833744318 OK ( 1.17 sec) c8_pmix_gapw.inp -41.11266625407764 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-gpw-6-3 (199 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-1 (225 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 0.93 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 0.88 sec) H2O-dft-ls-PROOT3.inp -17.031737715859993 OK ( 0.87 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.91 sec) H2O-dft-ls-PROOT5.inp -17.031737600352216 OK ( 0.78 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.89 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156239 OK ( 0.94 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.85 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 0.74 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 0.83 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156239 OK ( 0.85 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 0.82 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.79 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-dm-ls-scf-4 (208 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-2 (226 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.40 sec) H2O-sl.inp -16.68704759379986 OK ( 1.92 sec) H2O-lsd-c.inp -16.68704759379993 OK ( 1.50 sec) H2O-lsd-sl.inp -16.68704759379987 OK ( 2.07 sec) H2O-lsd-c_ic.inp -16.68704759379993 OK ( 1.30 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hfx-2 (217 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-refine-2 (227 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.70 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.61 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-3 (218 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-2 (228 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.79 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.85 sec) H2-rtp.inp -0.90223968349591 OK ( 0.97 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.28 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.99 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-rtp-1 (220 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-2 (229 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.91 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.13 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.00 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.11 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.15 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.72 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-14 (214 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-3-1 (230 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 2.05 sec) be.inp -14.49107600944330 OK ( 8.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-as (221 of 263) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428961435 OK ( 12.95 sec) input_shell.inp -178.836492432502126 OK ( 12.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-shell-pol (211 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-hirshfeld (231 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-optbas (232 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088568 OK ( 3.15 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104147 OK ( 3.34 sec) H2O-hybrid-pbe0.inp -76.31995335312662 OK ( 3.15 sec) H2O-hybrid-b3lyp.inp -76.37338940401847 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-hybrid-1 (219 of 263) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.98 sec) farming-2.inp - OK ( 0.90 sec) farming-3.inp - OK ( 0.88 sec) farming-4.inp - OK ( 0.78 sec) farming-5.inp - OK ( 0.98 sec) farming-6.inp - OK ( 0.85 sec) farming-7.inp - OK ( 0.89 sec) farming-8.inp - OK ( 0.97 sec) farming-9.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FARMING/regtest-1 (223 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-spin-spin-1 (233 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-refine-3 (234 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 6.14 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 6.08 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FE/regtest-1 (216 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-5 (235 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.81 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.49 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.35 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.43 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.32 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.49 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.62 sec) HeH-cdft-5.inp 0.1451730892935 OK ( 0.82 sec) HeH-cdft-6.inp 0.1451730892938 OK ( 0.85 sec) HeH-cdft-7.inp 0.1451730892935 OK ( 0.85 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-2 (224 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-9 (236 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845328 OK ( 1.21 sec) opt-1.inp -.46916008E+03 OK ( 4.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-optbas (232 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mom-1 (237 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.80 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-nmr-2 (229 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/TAMC/regtest (238 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.60 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.38 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.40 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.30 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.30 sec) HeH-cdft-3.inp 1.197176182558 OK ( 0.42 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-hirshfeld (231 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-13 (239 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.31 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.23 sec) c_32_Ca33Ge.inp - OK ( 0.19 sec) c_32_Ca7Ge.inp - OK ( 0.30 sec) c_32_causterite.inp - OK ( 0.20 sec) c_32_cferrite.inp - OK ( 0.77 sec) c_32_Cr23C6.inp - OK ( 0.60 sec) c_32_Cr3Si.inp - OK ( 0.09 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.22 sec) c_32_Cu3Au.inp - OK ( 0.09 sec) c_32_diamond.inp - OK ( 0.17 sec) c_32_F3W3C.inp - OK ( 0.39 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.16 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.40 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.35 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.28 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.19 sec) c_32_NbO.inp - OK ( 0.04 sec) c_32_NiTi2.inp - OK ( 0.29 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.17 sec) c_32_Si34.inp - OK ( 0.34 sec) c_32_Si46.inp - OK ( 0.23 sec) c_32_spinel.inp - OK ( 0.29 sec) c_32_UB12.inp - OK ( 0.24 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.20 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.02 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.54 sec) c_5_PdSn2.inp - OK ( 0.03 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-4 (200 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-1 (240 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.49 sec) 2gly_DIIS-NEB.inp -2.62726002522034 OK ( 1.27 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460280 OK ( 0.85 sec) 2gly_DIIS-SD-2.inp -1.06490775790870 OK ( 1.30 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.25 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-2 (228 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS (241 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.91 sec) ch4-gapw-issc-2.inp 0.1124123675279341E+01 OK ( 0.85 sec) no-gapw-issc-1.inp 0.2411285287717883E+03 OK ( 0.90 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.44 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.86 sec) he-polar-1.inp 0.136258E+02 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-spin-spin-1 (233 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-11 (242 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.57 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 2.25 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.61 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574091 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-cdft-3-1 (230 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FE/regtest-3 (243 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.49 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.54 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232904 OK ( 0.85 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232896 OK ( 0.81 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.25 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.28 sec) o2_ot_refine_3.inp -31.60858514413051 OK ( 0.51 sec) o2_ot_refine_4.inp -31.58768162895351 OK ( 0.48 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.19 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.16 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-refine-3 (234 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-spgr (244 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/TAMC/regtest dimer.inp -31.336010751947413 OK ( 5.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/TAMC/regtest (238 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sto (245 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775374 OK ( 1.17 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.07 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.25 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-1 (240 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SWARM/regtest-glbopt-1 (246 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS C.inp -5.33863059845550 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS (241 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-properties/resp (247 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.31 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.33 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.28 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.37 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.41 sec) o2_ot_chol_diis_1.inp -31.82229826058807 OK ( 0.43 sec) o2_ot_lwdn_1.inp -31.70373819277469 OK ( 0.40 sec) o2_ot_lwdn_diis_1.inp -31.81621403029271 OK ( 0.50 sec) h2o_ot_precond_2.inp -15.99989407904091 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.12 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.16 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.16 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.13 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.13 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.20 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.22 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.24 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.27 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.26 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.28 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-ot-refine-2 (227 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-3 (248 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.82 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FE/regtest-3 (243 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-debug (249 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.91 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.87 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 0.98 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.97 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 1.14 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.91 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-mom-1 (237 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/optimize_input/regtest-1 (250 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-spgr copper.inp 225 OK ( 1.56 sec) quartz.inp 154 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-spgr (244 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FE/regtest-2 (251 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.41 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-9 (236 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lsroks (252 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.35 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.25 sec) LJ10_mincrawl_1.inp -0.28421957E-01 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SWARM/regtest-glbopt-1 (246 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-3 (253 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sto H2O_t1.inp -75.65968909945632 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sto (245 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-linearscaling (254 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-11 (242 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-1 (255 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.27 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.22 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.38 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/DFTB/regtest-debug (249 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-lrigpw (256 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.87 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-13 (239 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-field (257 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lsroks O2.inp -31.43642997434282 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-lsroks (252 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.77 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/NEB/regtest-3 (253 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-gauss (258 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-gal19 (259 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760515E+03 OK ( 0.47 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.85 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/optimize_input/regtest-1 (250 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-gal21 (260 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.95 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.56 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.52 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.60 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-pao-3 (248 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-fftw (261 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/FE/regtest-2 (251 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-libxc (262 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097647 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QMMM/QS/regtest-lrigpw (256 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.51 sec) w3-filter.inp -51.14051793253207 OK ( 1.06 sec) w3-filter-2.inp -78.30555080313509 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-linearscaling (254 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-spgr (263 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.54 sec) CH3OH_periodic.inp 2.456029 OK ( 0.38 sec) graphite.inp -1.073313 OK ( 1.84 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.38 sec) graphite_REPEAT.inp 0.006058 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-properties/resp (247 of 263) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171477 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-gal19 (259 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.08 sec) efield_md.inp 0.374760458659E-02 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-field (257 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.37 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/SE/regtest-3-1 (255 of 263) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.03 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/ATOM/regtest-libxc (262 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.13 sec) zro_print_atoms.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-spgr (263 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985855 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-fftw (261 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-excl-R (213 of 263) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 1.02 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.02 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.19 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.05 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.07 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.47 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.16 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-1 (225 of 263) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.09 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.26 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.09 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.03 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.11 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.25 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.17 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.12 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-3 (222 of 263) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-gal21 test_gal21.inp -2.729695004945943 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-gal21 (260 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-excl-G (215 of 263) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.06 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.24 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.12 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.12 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.08 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.10 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.11 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.13 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.03 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.18 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-2 (226 of 263) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/Fist/regtest-gauss (258 of 263) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.07 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.01 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.05 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.01 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.01 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.01 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/tests/QS/regtest-sym-5 (235 of 263) done in 31.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-07-28_20-54-23 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=98.31, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=36.40039999999997, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=25.25239999999998, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.31199999999999, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.928, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.75, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3393 Total number of tests 3393 GREPME 0 0 3393 0 3393 X Summary: correct: 3393 / 3393; 16min Status: OK -------------------------------------------------------------------------- Regtest took 964.00 seconds. -------------------------------------------------------------------------- Wed Jul 28 21:10:26 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-07-28 21:10:27+00:00