StartDate: 2021-05-14 11:06:31+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional 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 504.3kB Step 1/13 : ARG BASE_IMAGE=ubuntu:20.04 Step 2/13 : FROM ${BASE_IMAGE} 18.04: Pulling from library/ubuntu 01bf7da0a88c: Already exists f3b4a5f15c7a: Already exists 57ffbe87baa1: Already exists Digest: sha256:538529c9d229fb55f50e6746b119e899775205d62c0fc1b7e679b30d02ecb6e8 Status: Downloaded newer image for ubuntu:18.04 ---> 4eb8f7c43909 Step 3/13 : ARG GCC_VERSION=9 ---> Using cache ---> 324f09257e7c Step 4/13 : ARG LIBINT_LMAX=5 ---> Using cache ---> 05a8046e3b85 Step 5/13 : USER root ---> Using cache ---> 3123cba151d5 Step 6/13 : COPY ./install_requirements_ubuntu.sh . ---> Using cache ---> 6800d3a6cb7d Step 7/13 : RUN ./install_requirements_ubuntu.sh ---> Using cache ---> a965dd4dd6b6 Step 8/13 : RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && apt-get update -qq && apt-get install -qq --no-install-recommends cmake gcc-${GCC_VERSION} g++-${GCC_VERSION} gfortran-${GCC_VERSION} fftw3-dev libopenblas-dev liblapack-dev libgsl-dev libhdf5-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 3285a702fdee Step 9/13 : RUN ln -sf gcc-${GCC_VERSION} /usr/bin/gcc && ln -sf g++-${GCC_VERSION} /usr/bin/g++ && ln -sf gfortran-${GCC_VERSION} /usr/bin/gfortran ---> Using cache ---> fd0e1b233ab6 Step 10/13 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 831336049c67 Step 11/13 : COPY ./scripts ./scripts ---> 8990380496ed Step 12/13 : COPY ./install_cp2k_toolchain.sh . ---> 23da26817d8d Step 13/13 : RUN ./install_cp2k_toolchain.sh --mpi-mode=no --with-gcc=system --with-cmake=system --with-fftw=system --with-openblas=system --with-reflapack=system --with-gsl=system --with-hdf5=system --with-libxc=install --with-libxsmm=install --with-libint=install --libint-lmax=${LIBINT_LMAX} && rm -rf ./build ---> Running in 2edaaa5c5598 WARNING: (./install_cp2k_toolchain.sh, line 344) No MPI installation detected on your system. Ignore this message if you are using Cray Linux Environment nvcc not found, disabling CUDA by default 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. Step valgrind took 0.00 seconds. ==================== Finding LAPACK from system paths ==================== libblas is found in ld search path liblapack is found in ld search path Step reflapack 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 187.00 seconds. ==================== Installing LIBXC ==================== libxc-5.1.4.tar.gz: OK Checksum of libxc-5.1.4.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-5.1.4 Step libxc took 55.00 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 1.00 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 2.00 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.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 valgrind versions are named "local_valgrind.*" 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 2edaaa5c5598 ---> ff98f9757820 Successfully built ff98f9757820 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc5-arch-f73:gittree-204a562-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-f73:gittree-204a562-buildargs-81344fe Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> ff98f9757820 Step 3/9 : WORKDIR /workspace ---> Running in 84057e24535d Removing intermediate container 84057e24535d ---> 524a924016ca Step 4/9 : COPY ./scripts/install_basics.sh . ---> 926fcafb3bde Step 5/9 : RUN ./install_basics.sh ---> Running in b48a7ae6d5c9 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 ... 16805 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 b48a7ae6d5c9 ---> 2f98c68f5077 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> c391814f75d0 Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in fec7021ecc78 './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' Warming cache by trying to compile... done. Removing intermediate container fec7021ecc78 ---> bd4143409915 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> c2ea57e78146 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 45795bb285d6 Removing intermediate container 45795bb285d6 ---> 557cb348a4f7 Successfully built 557cb348a4f7 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc5-arch-f73:gittree-3b5c76b-buildargs-53bbdd6 Pushing image cp2k-gcc5... done. #################### Running Image cp2k-gcc5 #################### ========== Fetching Git Commit ========== CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 55 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 Fri May 14 11:30:22 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22 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: d1bae2796f8b0f5158495e0858570007f519b8eb Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Adjust arch files to removed SRLDA functional --------------------------- 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 115556 115556 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-5.1.4/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-5.1.4/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-5.1.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.4/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-2021-05-14_11-30-22/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 (0x00007ffe41ff3000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007fc98e693000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fc98e48f000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fc98e270000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fc98de6e000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fc98dc67000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fc98b9c1000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fc98b638000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007fc98b307000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fc98af69000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fc98ad3a000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fc98ab22000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fc98a731000) /lib64/ld-linux-x86-64.so.2 (0x00007fc992f93000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007fc98a352000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fc98a112000) -------------------------------------------------------------------------- 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-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa 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-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 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-pexsi : missing required feature : pexsi 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 QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/test/UNIT/parallel_rng_types_unittest (1 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/UNIT/parallel_rng_types_unittest (1 of 262) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/test/UNIT/memory_utilities_unittest (2 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/UNIT/memory_utilities_unittest (2 of 262) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/test/UNIT/libcp2k_unittest (3 of 262) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/test/UNIT/grid_unittest (4 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-grid (5 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-corr_dipm (6 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-gapw (7 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rs-dhft (8 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/UNIT/libcp2k_unittest (3 of 262) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/UNIT/grid_unittest (4 of 262) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sos-mp2-lr (9 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rpa-lr (10 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-lr (11 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-xastdp (12 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw2x (13 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-negf (14 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-negf-fft (15 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-rpa-axk (16 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-rpa-rse (17 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-hirshfeld (18 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-embed (19 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pod (20 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.78 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.59 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.58 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.39 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.32 sec) HeH-cdft-3.inp 1.197176182558 OK ( 0.42 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-hirshfeld (18 of 262) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-debug-1 (21 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753357 OK ( 12.04 sec) Cubic_RPA_RSE_H2.inp -1.174785704101150 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-rpa-rse (17 of 262) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-debug-2 (22 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356145 OK ( 9.39 sec) H2O-rsLDAlrMP2.inp -16.899255585036173 OK ( 8.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rs-dhft (8 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-debug-3 (23 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.38 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 18.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-corr_dipm (6 of 262) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-diag (24 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661950 OK ( 11.94 sec) H2O-sos-mp2-lr.inp -16.861066997408056 OK ( 10.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sos-mp2-lr (9 of 262) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-1 (25 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477407 OK ( 0.26 sec) simple_non-ortho_grid_validate.inp -18.04976254477406 OK ( 0.42 sec) simple_non-ortho_grid_ref.inp -18.04976254477189 OK ( 0.35 sec) simple_non-ortho_grid_dgemm.inp -18.05635356466414 OK ( 0.56 sec) simple_ortho_grid_auto.inp -21.04944231395060 OK ( 0.74 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 0.81 sec) simple_ortho_grid_ref.inp -21.04944231395060 OK ( 0.79 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.72 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 7.04 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 7.56 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 5.20 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-grid (5 of 262) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-2 (26 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265857 OK ( 6.81 sec) H2O-mp2-gpw-lr.inp -16.964068900721958 OK ( 4.73 sec) H2O-ri-mp2-lr.inp -16.861821881785968 OK ( 7.57 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 17.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-lr (11 of 262) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-3 (27 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-negf li_chain.inp - OK ( 47.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-negf (14 of 262) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-4 (28 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559845 OK ( 9.04 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018884 OK ( 6.26 sec) H2O-rpa-axk-lr.inp -16.840956522836635 OK ( 17.35 sec) H2O-rpa-cubic-lr.inp -16.867724875643649 OK ( 9.64 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754245 OK ( 4.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rpa-lr (10 of 262) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-5 (29 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 53.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-negf-fft (15 of 262) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-debug (30 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405792746 OK ( 30.55 sec) RPA_AXK_H2O_svd.inp -17.230359322892141 OK ( 30.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-rpa-axk (16 of 262) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-strong (31 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.44 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.46 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.69 sec) H2O-32-xtb-ls-4.inp -92.315984055047522 OK ( 0.79 sec) H2O-32-xtb-ls-5.inp -92.315984900840135 OK ( 0.71 sec) H2O-32-xtb-ls-6.inp -92.315984055047522 OK ( 0.62 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.86 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.77 sec) H2O-xtb-tc2-1.inp -92.315984177510984 OK ( 0.85 sec) H2O-xtb-tc2-2.inp -92.315984177511297 OK ( 0.80 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.50 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.43 sec) h2o_vib.inp 1465.675518 OK ( 4.10 sec) tmol.inp -41.908538858132424 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-4 (28 of 262) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-5 (32 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.99 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 3.18 sec) H2O-field.inp - OK ( 8.57 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.74 sec) HF-field.inp -5.62817044142138 OK ( 1.61 sec) HF-field-gopt.inp -5.66007154677901 OK ( 0.78 sec) HF-field-debug.inp - OK ( 9.85 sec) HF-dfilter-debug.inp - OK ( 5.29 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.46 sec) HF-dfield.inp -5.66099020966660 OK ( 0.99 sec) HF-dfield-debug.inp - OK ( 5.65 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.21 sec) HF-loc-field-gopt.inp -5.66976248341503 OK ( 1.26 sec) HF-loc-field-debug.inp - OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-2 (26 of 262) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Pimd/regtest-1 (33 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.22 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.91 sec) h2o_emd.inp -5.76683221354591 OK ( 2.93 sec) si8_wan.inp -14.36403406802527 OK ( 2.28 sec) si_kp.inp -14.75266668155261 OK ( 4.46 sec) tmol.inp -41.90853885813245 OK ( 1.06 sec) ch2o.inp -7.84456570305607 OK ( 0.25 sec) ch2o_print.inp -7.84456570305607 OK ( 0.51 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.19 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.50 sec) ch2o_loc.inp -13.55045387785825 OK ( 1.42 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.72 sec) si_print.inp -14.75266668154345 OK ( 4.85 sec) si_band.inp -14.75266668154345 OK ( 4.17 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.30 sec) graphite-stm.inp -7.91352193418845 OK ( 6.22 sec) si_dos.inp -14.75266668154345 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-3 (27 of 262) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Pimd/regtest-2 (34 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 37.28 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 38.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-debug-3 (23 of 262) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-grad (35 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.40 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.61 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.28 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.55 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.45 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.95 sec) ch3br_nonbond_2.inp -11.78062819229339 OK ( 1.20 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.21 sec) ch3br_atprop_nonbond.inp -11.78101985876919 OK ( 26.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-debug (30 of 262) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kp-2 (36 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 1.16 sec) He2H-cdft-state-1a.inp 1.594524947127 OK ( 2.20 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 4.12 sec) He2H-cdft-state-2a.inp 1.994632273700 OK ( 3.72 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 1.54 sec) He2H-mixed-cdft-1.inp -6.84813719586273 OK ( 1.34 sec) He2H-mixed-cdft-2.inp -7.90368524093946 OK ( 1.54 sec) He2H-mixed-cdft-3.inp -5.78009324693220 OK ( 1.14 sec) He2H-mixed-cdft-4.inp -6.73674733831714 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-5 (32 of 262) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-2 (37 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 9.45 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 11.13 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 8.77 sec) O2-HF-uks.inp 524.866496 OK ( 3.16 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 29.44 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 4.98 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.73 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 12.44 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 14.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw2x (13 of 262) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt-2 (38 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716974 OK ( 11.79 sec) bn.inp -50.599959228811940 OK ( 15.85 sec) BNH2-sheet.inp -13.641848377424125 OK ( 12.22 sec) FH-chain.strong.inp -98.638850796748201 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-strong (31 of 262) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt-3 (39 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 13.14 sec) helium-pbe-4A.inp -5.08059541339818 OK ( 14.33 sec) helium-pbe-5A.inp -5.08297667803009 OK ( 15.97 sec) ethylene-pbe-4A.inp -26.56120428945603 OK ( 17.32 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 46.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pod (20 of 262) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-p-efield (40 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 9.68 sec) h2o_polar.inp 0.164538039002E+02 OK ( 12.64 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.37 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 9.36 sec) h2o_gga.inp 0.163373158129E+02 OK ( 30.16 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 33.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-debug-1 (21 of 262) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-stress (41 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.06 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.51 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.47 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.73 sec) tmol.inp -41.90853885813245 OK ( 0.77 sec) h2.inp -1.03458111733093 OK ( 0.36 sec) h2_kab.inp -0.99816595710836 OK ( 0.39 sec) h2o-md.inp -185.14802701162756 OK ( 13.10 sec) h2o_str.inp -5.76547341028038 OK ( 4.34 sec) h2o-atprop.inp -185.16704903779581 OK ( 15.46 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.52 sec) si_geo.inp -14.55678348978412 OK ( 3.49 sec) si_kp.inp -14.75431646565681 OK ( 45.79 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-1 (25 of 262) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-rpa (42 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846814 OK ( 2.41 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 3.12 sec) He2-cdft-diag-2.inp -4.526329530761160 OK ( 3.01 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 1.77 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.94 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 2.06 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 2.11 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.18 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 2.17 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112397489 OK ( 2.62 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417547482 OK ( 2.58 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790130538 OK ( 1.92 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520215 OK ( 16.31 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492512 OK ( 15.02 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075432506 OK ( 18.86 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177294 OK ( 18.11 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401512 OK ( 10.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-diag (24 of 262) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kg (43 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918421 OK ( 8.44 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918418 OK ( 9.15 sec) CH3-BP-CAUCHY.inp -7.34857884918423 OK ( 9.88 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959338 OK ( 6.28 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 12.94 sec) H2O-ADMMP-OPTX.inp -16.84585714177488 OK ( 3.52 sec) O2-triplet-ADMMS.inp -31.32005439213282 OK ( 29.89 sec) MD-1.inp -8.05212222518305 OK ( 22.98 sec) H2-geo-ALL.inp -1.15560300364702 OK ( 15.83 sec) MD-2-ALL.inp -8.05318571872201 OK ( 17.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-gapw (7 of 262) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ec (44 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.04 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.66 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.95 sec) H2O-B3LYP-full-restart.inp - OK ( 1.22 sec) CO-PBE0.inp 519.471902 OK ( 6.80 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 17.68 sec) H2O-32-ot_solver.inp 500.422869 OK ( 20.97 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.97 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.95 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.76 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 6.23 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 5.39 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 25.64 sec) CH3-PBE-uks.inp 265.243341 OK ( 21.89 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.63 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-xastdp (12 of 262) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-4 (45 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331253047E+02 OK ( 34.91 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 38.08 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 13.03 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 49.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-debug-2 (22 of 262) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-8 (46 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 14.78 sec) ch2o_t2.inp 0.241502E+00 OK ( 21.68 sec) ch2o_t3.inp 0.182932E+00 OK ( 9.03 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt-3 (39 of 262) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-2-3 (47 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545766555E-01 OK ( 6.69 sec) H2O_stress_numdiag_mme.inp 7.71586257115E-02 OK ( 11.96 sec) H2_stress_num.inp -3.15708775896E+00 OK ( 9.66 sec) H2_stress_num_mme.inp -1.10003978489E+00 OK ( 11.27 sec) CH3_stress_an.inp 1.66383002235E+01 OK ( 15.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-stress (41 of 262) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sccs-3 (48 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 8.15 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 9.03 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 10.39 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 8.31 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 12.39 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 11.47 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 10.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt-2 (38 of 262) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-5 (49 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048718 OK ( 12.37 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 13.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sccs-3 (48 of 262) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx (50 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454825 OK ( 14.55 sec) H2O_grad_gpw.inp -16.990049467671412 OK ( 14.67 sec) H2_H2_no_freeHFX.inp -2.307711033963864 OK ( 7.33 sec) O2_dyn.inp -31.519148246527092 OK ( 9.71 sec) O2_dyn_mme.inp 0.50585576 OK ( 13.15 sec) CH_dyn_screen.inp -5.700371305108551 OK ( 12.33 sec) MOM_MP2_geoopt.inp -13.969021658478558 OK ( 12.84 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 22.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-grad (35 of 262) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-2 (51 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153526 OK ( 1.47 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 3.63 sec) H2_H2O_ecprim.inp -18.407102543305768 OK ( 2.56 sec) 2H2O_ecmao.inp -34.083890171069193 OK ( 10.31 sec) 2H2O_ecmao2.inp -34.502439004024794 OK ( 35.50 sec) H2O_ec.inp -17.262953794247284 OK ( 1.90 sec) HF_ec_dipole.inp -24.891706036835352 OK ( 5.12 sec) HF_ec_field.inp -24.890870603139479 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ec (44 of 262) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-7-1 (52 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.40 sec) H2O-sl.inp -16.68704759379987 OK ( 2.24 sec) H2O-lsd-c.inp -16.68704759379993 OK ( 1.47 sec) H2O-lsd-sl.inp -16.68704759379987 OK ( 2.24 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.48 sec) H2O-lsd-sl_ic.inp -16.68704759379987 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-2 (51 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mom-2 (53 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385553077 OK ( 15.78 sec) H2O_H2_pbe_mp2.inp -18.317851247003688 OK ( 22.61 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814963 OK ( 8.21 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932462 OK ( 59.76 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711919 OK ( 9.98 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558189 OK ( 8.80 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 16.26 sec) H2O_H2_pbe_grid.inp -18.324624975505827 OK ( 15.96 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387295 OK ( 7.28 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378216 OK ( 7.20 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.48 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766183 OK ( 25.06 sec) H2O_H2_pbe_FAB.inp -18.382658543411051 OK ( 21.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-embed (19 of 262) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw (54 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376175 OK ( 9.92 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244122 OK ( 8.73 sec) RI_RPA_CH3.inp -7.415612316029164 OK ( 12.82 sec) RI_RPA_H2O_SYRK.inp -17.145691221376186 OK ( 10.35 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 3.35 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 10.76 sec) RI_RPA_H2O_PBE0.inp -17.122863632433692 OK ( 11.47 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055714 OK ( 12.93 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745355 OK ( 4.48 sec) RI_RPA_H2O_svd.inp -17.145632690184982 OK ( 9.49 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845895 OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-rpa (42 of 262) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rel (55 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kg H2_MD.inp -3.154884765884377 OK ( 12.06 sec) H2_MD-2.inp -3.154887181779515 OK ( 9.11 sec) H2_MD-3.inp -2.128219668105999 OK ( 7.03 sec) H2-libxc.inp -3.045353063882906 OK ( 0.64 sec) H2-libxc-ot.inp -3.045353063674073 OK ( 2.75 sec) H2-libxc-diag.inp -3.045353063886810 OK ( 1.44 sec) geo-phase-1.inp -2.229629395418597 OK ( 16.03 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715087444294 OK ( 0.77 sec) H2_KG-2.inp -3.226998201734220 OK ( 3.50 sec) H2_H2O-xcLC.inp -18.143825548681004 OK ( 1.13 sec) H2_H2O-xcLLP.inp -18.143534965542070 OK ( 1.39 sec) H2_H2O-xcPW86.inp -18.143043341041846 OK ( 1.23 sec) H2_H2O-xcPW91.inp -18.142668217740209 OK ( 1.33 sec) H2_H2O-xcT92.inp -18.143724635395124 OK ( 1.46 sec) H2_H2O_ks.inp -18.130229623675394 OK ( 3.10 sec) H2_H2O_lsks.inp -18.130225855669188 OK ( 2.24 sec) H2-none.inp -3.359679869353497 OK ( 1.87 sec) H2_H2O-vdW.inp -18.149003391709371 OK ( 1.31 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.58 sec) H2_H2O-kglri.inp -18.315742985391125 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kg (43 of 262) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-qps (56 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861123 OK ( 2.48 sec) H2O-field-gopt-lsd.inp -16.84348812829897 OK ( 4.91 sec) H2O-field.inp -15.90320150373303 OK ( 0.78 sec) H2O-field-lsd.inp -15.92914916395202 OK ( 1.42 sec) HF-field.inp -24.70767796237107 OK ( 5.19 sec) HF-field-gopt.inp -24.70292863028878 OK ( 14.60 sec) HF-field-debug.inp - OK ( 24.66 sec) HF-dfilter-debug.inp - OK ( 14.56 sec) HF-dfield-gopt.inp -24.70417205608726 OK ( 10.18 sec) HF-dfield.inp -24.70404339826406 OK ( 4.72 sec) HF-dfield-debug.inp - OK ( 22.56 sec) HF-loc-field.inp -24.70412191165735 OK ( 5.34 sec) HF-loc-field-gopt.inp -24.72100063320895 OK ( 15.16 sec) HF-loc-field-debug.inp - OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-p-efield (40 of 262) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sccs-1 (57 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 9.53 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581143 OK ( 9.17 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 12.38 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 8.49 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959952 OK ( 11.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mom-2 (53 of 262) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kp-1 (58 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 37.53 sec) ice.inp -46.31849039724641 OK ( 12.61 sec) ice2.inp -46.30633640910417 OK ( 37.93 sec) Ru_geo.inp -7.01246011344470 OK ( 21.10 sec) ef_stress1.inp - OK ( 29.80 sec) ef_stress2.inp - OK ( 3.88 sec) ef_stress3.inp - OK ( 77.75 sec) ef_stress4.inp - OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/xTB/regtest-5 (29 of 262) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kp-3 (59 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329223 OK ( 1.74 sec) H2O_pao_exp.inp -17.202700832968361 OK ( 9.01 sec) H2O_pao_fock.inp -17.202700809208785 OK ( 20.22 sec) H2O_pao_rotinv.inp -17.202692125247570 OK ( 42.83 sec) H2O_pao_eq_prim.inp -17.202700829854852 OK ( 0.77 sec) H2O_pao_gth.inp -17.202684748187895 OK ( 18.32 sec) H2O_pao_exp_cluster.inp -17.202700830167231 OK ( 0.91 sec) H2O_pao_exp_cluster_sp.inp -17.202701914373012 OK ( 0.82 sec) H2O_pao_exp_sp.inp -17.202700340994831 OK ( 0.74 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.55 sec) H2O_pao_exp_hybrid.inp -17.202700830087185 OK ( 3.54 sec) H2O_pao_fock_hybrid.inp -17.202700806801630 OK ( 5.90 sec) H2O_pao_rotinv_hybrid.inp -17.202694071871974 OK ( 15.77 sec) H2O_pao_gth_hybrid.inp -17.202681595947638 OK ( 1.97 sec) H2O_ref2.inp -17.202822380856798 OK ( 1.65 sec) H2O_pao_rotinv_restart.inp -17.202811345530208 OK ( 1.66 sec) H2O_pao_check_grad.inp - OK ( 9.80 sec) H2O_pao_mixing.inp -17.204697953018233 OK ( 12.89 sec) H2O_pao_minimal.inp -17.140031230471724 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-2 (37 of 262) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-slab (60 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408233 OK ( 12.58 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606653 OK ( 15.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sccs-1 (57 of 262) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-pseudo (61 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.81 sec) hcn_ts_r.inp 0.0841824026 OK ( 3.92 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.17 sec) hcn_ts_fix_e.inp -0.0641024005 OK ( 8.80 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.21 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.55 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.42 sec) hcn_md.inp -16.50121471895413 OK ( 5.24 sec) hcn_meta_coord.inp -16.65113632013799 OK ( 6.09 sec) hcn_meta_chaincoord.inp -16.64019903493697 OK ( 6.07 sec) hcn_meta_chaincoord_kind.inp -16.64019903493692 OK ( 6.13 sec) H2O_meta_pop.inp -17.15519748827257 OK ( 5.99 sec) H2O_meta_langevin.inp -17.16840571229197 OK ( 7.32 sec) Au13ico_mtd.inp -433.32355790138962 OK ( 18.27 sec) Au12_rmsd_AB_mtd.inp -397.79481882169557 OK ( 13.03 sec) Au12_rmsd_A_mtd.inp -397.77606915974383 OK ( 12.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-2-3 (47 of 262) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-scc (62 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564417 OK ( 5.04 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855613 OK ( 6.26 sec) evGW_H2O_PBE.inp -17.052437673853337 OK ( 6.16 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859594159 OK ( 8.48 sec) evGW_OH_PBE.inp -16.414920515713675 OK ( 10.62 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185081224 OK ( 5.52 sec) G0W0_H2O_PBE_periodic.inp -17.144843116445038 OK ( 10.49 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.64 sec) evGW_OH_PBE_svd.inp -16.452864482293499 OK ( 9.00 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671255068 OK ( 4.36 sec) scGW0_H2O_PBE.inp -17.118441200805616 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw (54 of 262) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-scc-2 (63 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650718 OK ( 4.68 sec) si8_kerker.inp -31.15224294859117 OK ( 5.03 sec) si8_pulay.inp -31.16058546019838 OK ( 4.39 sec) si8_broy.inp -31.14863007620936 OK ( 4.27 sec) si8_pulay_md.inp -31.16148751713635 OK ( 18.55 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 8.65 sec) si8_pulay_reduce.inp -31.16058546019680 OK ( 4.50 sec) si8_pulay_restore.inp -31.16058546019723 OK ( 4.79 sec) si8_pulay_inverse.inp -31.16058546019692 OK ( 5.00 sec) si8_pulay_inv_dbcsr.inp -31.16058546019513 OK ( 4.84 sec) si8_pulay_off.inp -33.01431207828104 OK ( 4.90 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986723 OK ( 4.81 sec) si8_pulay_mocubes.inp -31.16058546019687 OK ( 4.95 sec) si7c_kerker_test4.inp -32.89092890929146 OK ( 4.88 sec) si7c_kerker_test4_nopmix.inp -32.96309487122836 OK ( 5.44 sec) si7c_pulay_gapw.inp -32.83710556026520 OK ( 6.84 sec) si7c_broy_gapw.inp -32.76991775845809 OK ( 7.12 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208423 OK ( 9.08 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739010 OK ( 1.75 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873965 OK ( 9.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-5 (49 of 262) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-debug (64 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.64 sec) si8_broy_stm.inp -30.92831595126404 OK ( 4.03 sec) si8_broy_wc.inp 1902.3468374367 OK ( 3.07 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.74 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.49 sec) si8_broy_dav_t300.inp -30.97124289408110 OK ( 5.30 sec) si8_broy_dav_t300_r.inp -31.06536104797004 OK ( 7.51 sec) si8_broy_dav_t5000_r.inp -31.15851464146909 OK ( 4.92 sec) si8_broy_dav_t300_lsd.inp -30.97300207097174 OK ( 8.93 sec) si8_broy_std_md.inp -31.06548770703518 OK ( 12.30 sec) si8_broy_dav_md.inp -31.07283550686716 OK ( 12.23 sec) si8_broy_davsparse_md.inp -31.06607603274065 OK ( 11.65 sec) si8_broy_ch.inp -30.95911274385513 OK ( 9.23 sec) mao_1.inp -34.30168601758702 OK ( 10.79 sec) mao_2.inp -34.30168601758704 OK ( 10.26 sec) mao_3.inp -34.30168601758709 OK ( 10.45 sec) mao_4.inp -16.76483187199725 OK ( 11.05 sec) mao_5.inp -17.15424637321075 OK ( 2.75 sec) local_energy.inp -34.30165995965511 OK ( 3.71 sec) local_stress.inp -31.06560242697207 OK ( 15.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-8 (46 of 262) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-3 (65 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 36.88 sec) bn1.inp 27 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kp-3 (59 of 262) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot (66 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.25 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.24 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.46 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-debug (64 of 262) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-1 (67 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rel h2o-1.inp -75.93975427735549 OK ( 5.03 sec) h2o-2.inp -75.93978939363457 OK ( 5.12 sec) h2o-3.inp -75.94409355637691 OK ( 17.27 sec) h2o-4.inp -75.95928403992623 OK ( 18.15 sec) h2o-5.inp -75.51398967020464 OK ( 18.18 sec) Hg_rel.inp -19596.66535593851222 OK ( 24.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rel (55 of 262) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-2-1 (68 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.00 sec) H2O-6.inp -17.14603641519600 OK ( 0.50 sec) H2-geo-1.inp -0.58531808516560 OK ( 0.81 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.73 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.47 sec) H2-geo-4.inp -1.09108573600834 OK ( 6.59 sec) H2-geo-5.inp -1.15154865139680 OK ( 14.96 sec) Cu.inp -64.51883502594852 OK ( 1.48 sec) H2O-debug-1.inp -8.12084591824422 OK ( 3.13 sec) H2O-debug-2.inp -16.00183627257292 OK ( 1.54 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.77 sec) H2O-debug-4.inp -15.74262975093194 OK ( 0.94 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.28 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 12.63 sec) H2O-debug-7.inp -34.01122049555044 OK ( 10.65 sec) C2H4-meta.inp -14.34735860769571 OK ( 1.00 sec) test-pdb.inp -115.77996962516336 OK ( 2.98 sec) H2O+SC.inp - OK ( 1.77 sec) spin_restraint.inp -4.63868802468262 OK ( 2.74 sec) H2O-meta_g.inp -17.16168353866057 OK ( 4.45 sec) H2O-meta_hydro.inp -77.65379785769174 OK ( 4.85 sec) H2O-7.inp -17.14737299451046 OK ( 1.51 sec) H2O_wavelet_free.inp -16.59417144640718 OK ( 1.56 sec) H2O_wavelet_free2.inp -16.58217277110943 OK ( 1.40 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 1.15 sec) NO2-EFG-1.inp 0.2895206349780945E+00 OK ( 1.13 sec) H2O-8.inp -16.99998002342145 OK ( 1.01 sec) H2O-9.inp -17.16151288984376 OK ( 7.17 sec) H.inp -0.40345508311902 OK ( 1.02 sec) basis_none_1.inp -17.10569678759907 OK ( 13.05 sec) basis_none_2.inp -17.11076726695873 OK ( 9.48 sec) cell-1.inp -21.0495583581 OK ( 0.80 sec) cell-2.inp -21.0496558677 OK ( 0.69 sec) He3_multi_ddapc.inp -7.33496693783660 OK ( 1.49 sec) N.inp -9.66927782045849 OK ( 0.73 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.70 sec) h2o-otdiag.inp -17.09951347030661 OK ( 2.23 sec) h2o-diag.inp -16.10105776251690 OK ( 0.38 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.90 sec) h2o-otdiag-lsd.inp -12.43939517338368 OK ( 2.26 sec) H2O-extpot.inp -17.140002715569000 OK ( 5.99 sec) H-extpot.inp 0.367583149161543 OK ( 2.69 sec) H2O-analytic_vee.inp -17.165089831918653 OK ( 8.24 sec) H2O-read_cube.inp -17.165069594404674 OK ( 2.67 sec) 2H2O_meta_welltemp.inp -34.16302155139739 OK ( 2.89 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.50 sec) H2O-gapw.inp -17.13880431623736 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-4 (45 of 262) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rtp-3 (69 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.96 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.98 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.08 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.18 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.88 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.30 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.29 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.19 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.19 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.40 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.32 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.81 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.85 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.76 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.82 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.05 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.99 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.50 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.24 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.57 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.48 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.29 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.14 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.06 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.07 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.35 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.92 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.97 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.52 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.34 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.30 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.07 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.28 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.30 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.56 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.05 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.16 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.09 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.60 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.51 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.76 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.67 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.51 sec) UO2-4x4x4-core-shell-debug.inp 0.000014031686 OK ( 2.65 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.53 sec) UO2-4x4x4-autofit.inp -948.240950200387033 OK ( 1.77 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.36 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.19 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.20 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.15 sec) UO2-2x2x2-coord-3.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-7-1 (52 of 262) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-vdw-corr-3 (70 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 42.48 sec) Ar_2.inp -1055.79170847234809 OK ( 3.47 sec) Ar_3.inp -1055.30526447110992 OK ( 3.31 sec) Al_1_4.inp -8.27931596571903 OK ( 28.25 sec) H_sym.inp - OK ( 1.42 sec) cc1.inp -45.64761389790399 OK ( 33.99 sec) cc2.inp -46.03625569798450 OK ( 36.85 sec) C_bs.inp -11.26359819446579 OK ( 3.35 sec) C_band1.inp -45.08915810850810 OK ( 12.13 sec) C_band2.inp -45.08915810850809 OK ( 11.98 sec) C_band3.inp -45.08903830921209 OK ( 17.46 sec) ccn1.inp 12.8456 OK ( 11.04 sec) ccn2.inp 12.8456 OK ( 16.06 sec) ccn3.inp 3.7586 OK ( 6.53 sec) ccn4.inp 3.7586 OK ( 9.04 sec) cc2_lri.inp -55.63725191059411 OK ( 21.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kp-2 (36 of 262) done in 270.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-opt (71 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089171 OK ( 2.60 sec) H2O-hfx-2.inp -75.88215405089171 OK ( 2.61 sec) H2O-hfx-3.inp -75.90339016479422 OK ( 2.62 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.98 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.99 sec) H2O_pw.inp -3.7204188635 OK ( 3.47 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.64 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.81 sec) 4H2O-disk.inp -301.75610704462406 OK ( 7.83 sec) 4H2O-mix-disk-ram.inp -301.75610704462531 OK ( 7.88 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462446 OK ( 18.36 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.46 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.95 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.64 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 1.98 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.08 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 5.47 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.58 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.34 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx (50 of 262) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-block (72 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295861 OK ( 11.83 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158591 OK ( 35.95 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.80 sec) H2O-ADMMS.inp -16.85334183947315 OK ( 4.00 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 29.87 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257243 OK ( 39.82 sec) O2-triplett-ADMMS.inp -31.21968910747285 OK ( 7.50 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-qps (56 of 262) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ls-rtp (73 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 46.48 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 44.88 sec) w512_pint_nose.inp 9.5780711530210105 OK ( 2.92 sec) w512_pint_gle.inp -3.5646497002021200 OK ( 4.24 sec) w512_pint_pile.inp 3.1079980573536918 OK ( 6.03 sec) w512_pint_piglet.inp 218.99114652708619 OK ( 39.30 sec) w512_pint_qtb_fp0.inp 3.1097152626530749 OK ( 6.65 sec) w512_pint_qtb_fp1.inp 3.1102704018032572 OK ( 6.49 sec) w512_pint_qtb_fp1-1.restart 3.1548759203857273 OK ( 7.68 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.53 sec) he32_density.inp -2.1415575929544185E-005 OK ( 7.79 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 30.71 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.66 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 28.02 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 29.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Pimd/regtest-2 (34 of 262) done in 301.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/SE/regtest-force-mixing (74 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672848 OK ( 30.48 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 20.45 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 10.82 sec) H2O_dbl_cstr_otcg.inp -17.21985837788630 OK ( 13.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-2-1 (68 of 262) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-xc (75 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 22.89 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 23.21 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 25.32 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 25.69 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 22.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-slab (60 of 262) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-wfn-fitting (76 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.73 sec) base2.inp -4.08611630192434 OK ( 3.59 sec) base3.inp -4.08519715577319 OK ( 7.47 sec) str1.inp -4.08612900850098 OK ( 7.88 sec) str2.inp -32.67544573650540 OK ( 44.85 sec) str3.inp -4.08521550626912 OK ( 40.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-scc-2 (63 of 262) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt (77 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.53 sec) NO2_lsd.inp -41.80953286582597 OK ( 2.31 sec) Ar-2.inp -21.04944231395060 OK ( 0.71 sec) Ar-3.inp -21.04610871679243 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 3.28 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 7.85 sec) Ar-4.inp -21.02354170107191 OK ( 1.38 sec) Ar-5.inp -20.99356122928005 OK ( 0.64 sec) pyridine.inp -57.88808976772813 OK ( 1.56 sec) Ar-12.inp -20.98454527375587 OK ( 0.19 sec) Ar-6.inp -63.10192148105192 OK ( 0.40 sec) Ar-7.inp -63.10192148105189 OK ( 0.45 sec) Ar-8.inp -63.10192148105189 OK ( 0.47 sec) Ar-9.inp -63.29915444324034 OK ( 0.80 sec) Ar-10.inp -63.29916456439327 OK ( 0.65 sec) Ar-11.inp -63.29916456439327 OK ( 0.67 sec) Ar-13.inp -21.19887770475346 OK ( 1.87 sec) K2.inp -0.37652979317666 OK ( 1.22 sec) H2.inp -1.06345574964568 OK ( 0.35 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.51 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.49 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.47 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.50 sec) H2-inpp.inp - OK ( 0.59 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.43 sec) core_pp_1.inp -17.06757316686475 OK ( 0.32 sec) core_pp_2.inp -16.52445511182576 OK ( 0.51 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.49 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.36 sec) H2O-none.inp -17.64549062000259 OK ( 0.25 sec) H2O-noheader.inp -17.64549062000259 OK ( 0.39 sec) h4.t1.inp -2.09271001057907 OK ( 0.44 sec) h4.t2.inp -1.16908577343929 OK ( 0.49 sec) h4.t3.inp -2.02728809228922 OK ( 0.46 sec) h4.t4.inp 2.20545334174386 OK ( 0.45 sec) h4.t5.inp -2.09271001057907 OK ( 0.40 sec) h2.t1.inp -1.13667556232085 OK ( 4.63 sec) h2.t2.inp -1.13667556232085 OK ( 4.78 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 21.42 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.79 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.75 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.76 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.81 sec) Ne_debug.inp -34.33457110264323 OK ( 2.87 sec) ghost_md.inp 0.00000000000000 OK ( 1.96 sec) hf.inp -19.51410572398397 OK ( 0.26 sec) He_PBE.inp -1.14398524502663 OK ( 0.97 sec) h2q.inp -0.76162210587785 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-1 (67 of 262) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt-stda (78 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.41 sec) C2H4.inp -13.40449179131762 OK ( 2.23 sec) He2_ddapc_constraint.inp -5.12409717641063 OK ( 2.43 sec) He2_ddapc_constraint-2.inp -45.93911224130945 OK ( 2.15 sec) He2_ddapc_constraint-3.inp -6.83736408144571 OK ( 3.22 sec) He2_none.inp -5.14307655580281 OK ( 1.23 sec) He2_none_full_all.inp -5.14633419449015 OK ( 3.06 sec) He2_none_full_single.inp -5.14635296460526 OK ( 2.75 sec) He2_none_full_inverse.inp -5.14635321494685 OK ( 2.81 sec) He2_lumos.inp - OK ( 6.84 sec) H2O-geo-ot-evals.inp -16.79779859561349 OK ( 1.14 sec) H2O-geo-ot-mols.inp -33.56384349082020 OK ( 1.96 sec) H2O-geo-ot-pdos.inp -17.11010057083335 OK ( 3.68 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 3.34 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 4.89 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 5.97 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 5.20 sec) H2O-geo-ot-lumo-all.inp -17.08951226957506 OK ( 3.69 sec) sic_ddapc_rt.inp -13.49756236387728 OK ( 1.47 sec) He2_ddapc_constraint-4.inp -5.11306984458342 OK ( 2.22 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 13.14 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115979 OK ( 6.65 sec) sic_energy.inp -16.68885651353143 OK ( 0.53 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.63 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.23 sec) He_a_xz.inp -2.79892418663782 OK ( 0.22 sec) He_a_yz.inp -2.79892418663782 OK ( 0.28 sec) He_a_xy.inp -2.79892418663782 OK ( 0.19 sec) He_a_x.inp -2.79892988624903 OK ( 0.33 sec) He_a_y.inp -2.79892988624903 OK ( 0.27 sec) He_a_z.inp -2.79892988624903 OK ( 0.27 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 3.20 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot (66 of 262) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-libxc (79 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.72 sec) H+.TI.inp 0.01842623370778 OK ( 0.69 sec) He2H-.inp -0.64219584509881 OK ( 0.51 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.37 sec) He2H-bloechl-md.inp -0.53855807719476 OK ( 0.73 sec) He2H-bloechl.inp -0.33998448719886 OK ( 0.46 sec) H2O-bloechl.inp -17.15579833528775 OK ( 2.47 sec) H2O-bloechl-Spl.inp -17.15578542650519 OK ( 2.65 sec) H2O-bloechl-restraint.inp -17.14839328266600 OK ( 3.25 sec) CN.inp 0.751382 OK ( 0.56 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 2.87 sec) 2H2O_bsse.inp -0.000221 OK ( 1.29 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.94 sec) 3H2O_bsse.inp -1.271011 OK ( 2.69 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.80 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.71 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 0.99 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 0.70 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.25 sec) H2O-ref-2.inp -17.14023455845741 OK ( 1.05 sec) H2O-ata.inp -17.14619644944913 OK ( 0.91 sec) CN-lowdin.inp 1.000000 OK ( 0.89 sec) H-ROKS.inp -0.47437344093798 OK ( 0.79 sec) N-ROKS.inp -9.72861898224371 OK ( 0.99 sec) O2-ROKS.inp -31.86289250218325 OK ( 3.27 sec) H+solv1.inp -0.10460403923653 OK ( 2.07 sec) H2O-solv.inp -14.76967241543249 OK ( 2.52 sec) H2O-solv2.inp -14.76967241543249 OK ( 2.27 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.57 sec) dynamics.inp -15.53408184301225 OK ( 0.53 sec) CH3OH.inp - OK ( 0.60 sec) rsgrid-dist-2.inp -17.15330028606827 OK ( 2.24 sec) rsgrid-dist-3.inp -16.47649111001130 OK ( 2.22 sec) dynamics-2.inp -17.19699427513621 OK ( 2.15 sec) ghost_overlap.inp -17.10554013359497 OK ( 1.57 sec) ghost_overlap_vdw.inp -17.10561530430220 OK ( 1.63 sec) NO2-mulliken.inp 1.000000 OK ( 2.56 sec) NO2-lowdin.inp 1.000000 OK ( 2.62 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.75 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 5.93 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-3 (65 of 262) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-2-2 (80 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.18 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.25 sec) h2o_pint_qs_nve.inp -17.137404051037045 OK ( 10.31 sec) h2o_pint_qs_nose.inp -17.129537082566621 OK ( 11.47 sec) h2o_pint_qs_nose_restart.inp -17.129536882619863 OK ( 11.21 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.15 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.19 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.19 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.18 sec) he32_only.inp -2.1415575929544185E-005 OK ( 55.15 sec) he32_only_restart.inp -1.4377236656991902E-005 OK ( 55.77 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 52.95 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 51.68 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 54.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Pimd/regtest-1 (33 of 262) done in 347.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-1 (81 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 4.47 sec) wfn_mix_1.inp -16.04727317022164 OK ( 1.80 sec) wfn_mix_2.inp -17.19408422718460 OK ( 8.64 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 6.23 sec) wfn_mix_loc-1.inp -16.86459883778868 OK ( 3.50 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 6.34 sec) wfn_mix_loc_mark-1.inp -16.75084004876605 OK ( 2.30 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.50 sec) H2O-delta-01.inp -16.81088193411486 OK ( 14.14 sec) H2O-delta-02.inp -17.17819891050900 OK ( 6.21 sec) H2O-delta-03.inp -16.81088185881686 OK ( 13.60 sec) H2O-delta-04.inp -17.17819854564586 OK ( 6.41 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.06 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rtp-3 (69 of 262) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-6-2 (82 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227636 OK ( 18.73 sec) C-HF-q4-semi.inp 7.4532330555 OK ( 16.40 sec) C-rsPBE-q4-semi.inp 7.3738760363 OK ( 18.55 sec) C-rsPBE-q4-num.inp 7.3738760108 OK ( 4.33 sec) C-rsPBE-q4-num-herm.inp 7.3738760066 OK ( 3.97 sec) H-B3LYP-q1.inp 2.5428634559 OK ( 18.94 sec) O-B97-q6.inp 30.4819187968 OK ( 18.82 sec) O-PBE0-q6.inp 2038.8602485433 OK ( 13.59 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.45 sec) C_nlcc_3.inp 21.5232942740 OK ( 6.95 sec) C_nlcc_4.inp 1463.2540437394 OK ( 25.31 sec) upf1.inp -5.352864657647 OK ( 0.92 sec) upf2.inp -5.363886120382 OK ( 0.70 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.11 sec) C_basis1.inp -37.747721651890 OK ( 0.32 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.28 sec) C_grb.inp -5.360945665362 OK ( 0.59 sec) C_grb2.inp -5.360945665362 OK ( 0.61 sec) Li_NLCC.inp 0.5527955347 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-pseudo (61 of 262) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-12 (83 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.04 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.11 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.28 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.24 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.41 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.59 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.59 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.20 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.40 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.41 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.88 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt (77 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lvlshift (84 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.28 sec) ch2o-2.inp -5.75087368892706 OK ( 0.12 sec) ch2o-3.inp -5.75463060809440 OK ( 0.41 sec) H+.inp 0.23499952945092 OK ( 0.72 sec) ch2o-4.inp -5.75087369849491 OK ( 0.24 sec) ch2o-5.inp -5.75463063389098 OK ( 0.87 sec) ch2o.inp -5.75087391751536 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754636 OK ( 0.13 sec) co.inp -5.04980895105759 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 2.94 sec) h2o-2.inp -130.54671457542989 OK ( 2.53 sec) h2o-3.inp -130.53135445145841 OK ( 2.87 sec) h2o-4.inp -130.55701202522678 OK ( 3.74 sec) h2o.inp -130.41378131485675 OK ( 1.51 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.91 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.16 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.22 sec) ch2o-ot4.inp -5.71482283252280 OK ( 0.20 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.16 sec) h2o-5.inp -130.55701160134765 OK ( 4.03 sec) test-lsd.inp -5.75878702495213 OK ( 0.70 sec) fa_atprop.inp -5.75463073188988 OK ( 0.26 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129305 OK ( 10.02 sec) h2o_md.inp -130.43511524968491 OK ( 6.47 sec) h2o_emd.inp -4.06522754234820 OK ( 2.47 sec) h2o_rtp.inp -4.06552855730936 OK ( 0.82 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.25 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.14 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.78 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.69 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.03 sec) h2o_disp3.inp -130.76542984866680 OK ( 8.70 sec) h2o-6.inp -131.25337252595827 OK ( 10.13 sec) h2o-7.inp -131.26536755467666 OK ( 10.21 sec) h2o-atprop1.inp -130.77763634728404 OK ( 12.54 sec) h2o-atprop2.inp -131.68099550861831 OK ( 12.05 sec) h2o-atprop3.inp -131.33465894123006 OK ( 8.25 sec) c_kp1.inp -13.76936383448729 OK ( 11.42 sec) c_kp2.inp -13.76786043591554 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-scc (62 of 262) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-plus_u (85 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903291 OK ( 6.82 sec) argon06.inp -85.18920856558479 OK ( 3.48 sec) argon07.inp -85.02497817793922 OK ( 9.67 sec) argon08.inp -85.02306261372534 OK ( 10.29 sec) argon09.inp -85.02787775598857 OK ( 5.22 sec) argon10.inp -85.02786470427101 OK ( 5.00 sec) argon11.inp -84.67837136855213 OK ( 9.94 sec) argon12.inp -84.67843111945314 OK ( 12.51 sec) argon13.inp -84.81673425602484 OK ( 6.58 sec) argon14.inp -84.69943317947241 OK ( 3.82 sec) argon-beef.inp -42.46387625350555 OK ( 11.64 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.42 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.10 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.03 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-vdw-corr-3 (70 of 262) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-1-3 (86 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kp-1 c_1.inp -45.10384660417731 OK ( 11.64 sec) c_2.inp -45.68042106170531 OK ( 22.30 sec) c_3.inp -45.66762356227684 OK ( 13.83 sec) c_4.inp -45.66762356227683 OK ( 13.81 sec) c_5.inp -46.02680478900029 OK ( 8.54 sec) c_6.inp -45.65758013574268 OK ( 7.95 sec) c_gapw.inp -302.06260708591532 OK ( 18.15 sec) c_gapwxc.inp -45.66746891470727 OK ( 17.09 sec) cn_1.inp -49.27303752713078 OK ( 18.29 sec) c_dos.inp -45.65699752126649 OK ( 55.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kp-1 (58 of 262) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-4 (87 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055978 OK ( 4.17 sec) H2O-ls-emd-ewindow.inp 0.05293807927565 OK ( 3.05 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.70 sec) H2O-ls-rtp-bch.inp -17.08907706662020 OK ( 1.72 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.54 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641317 OK ( 0.67 sec) H2O-ls-emd-scf-restart.inp -17.08906866055978 OK ( 1.02 sec) H2O-ls-emd-mcweeny.inp -17.08906866055962 OK ( 3.38 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336598 OK ( 1.23 sec) emd-KG.inp -18.11820168769548 OK ( 2.24 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.08 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.77 sec) H2O-ls-emd-mixing.inp -17.08894042536394 OK ( 6.23 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 55.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ls-rtp (73 of 262) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-1 (88 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 16.76 sec) H2-block-02.inp -5.92585104419150 OK ( 16.37 sec) H2-block-03.inp -5.92585104419150 OK ( 16.30 sec) H2-block-04.inp -5.92585104419150 OK ( 16.85 sec) H2-block-05.inp -6.05772455352532 OK ( 4.24 sec) H2-block-06.inp -5.79943194410817 OK ( 34.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-block (72 of 262) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw-ic-model (89 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543625 OK ( 0.48 sec) geo_opt_cg_2pnt.inp -35.282422123859611 OK ( 0.51 sec) geo_opt_cg_fit.inp -35.282422125840029 OK ( 0.94 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.90 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.29 sec) cell_opt_direct_bfgs.inp -35.644084205321619 OK ( 0.74 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340619 OK ( 1.09 sec) cell_opt_direct_cg_gold.inp -35.644084195146647 OK ( 2.83 sec) cell_opt_direct_lbfgs.inp -35.644084204265170 OK ( 0.53 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653727 OK ( 3.37 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152055719 OK ( 1.91 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203940338 OK ( 4.70 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203143841 OK ( 3.40 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084188423001 OK ( 1.41 sec) cs_geo_opt_bfgs.inp -34.165775691655014 OK ( 0.52 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242128 OK ( 0.55 sec) cs_geo_opt_cg_fit.inp -34.165775838192310 OK ( 1.55 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 1.35 sec) cs_geo_opt_lbfgs.inp -34.165775670048369 OK ( 0.28 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 0.67 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049006 OK ( 0.80 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391729 OK ( 3.55 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212171 OK ( 0.40 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767904 OK ( 1.76 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701673893 OK ( 0.94 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859424797 OK ( 2.52 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395868172217 OK ( 2.03 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395822022026 OK ( 1.55 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265872 OK ( 0.63 sec) cell_sym_cubic.inp -129.122479140011507 OK ( 3.20 sec) cell_sym_hexagonal.inp -129.052065323263093 OK ( 3.59 sec) cell_sym_monoclinic.inp -129.286370359228528 OK ( 3.87 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702803572 OK ( 3.35 sec) cell_sym_none.inp -129.286370317179063 OK ( 3.47 sec) cell_sym_orthorhombic.inp -129.286369452773641 OK ( 3.32 sec) cell_sym_rhombohedral.inp -129.034371050818180 OK ( 2.37 sec) cell_sym_tetragonal_ab.inp -129.236924476233355 OK ( 3.14 sec) cell_sym_tetragonal_ac.inp -129.221951278271320 OK ( 3.26 sec) cell_sym_tetragonal_bc.inp -129.123186086828582 OK ( 2.59 sec) cell_sym_tetragonal.inp -129.236924444529109 OK ( 3.17 sec) cell_sym_triclinic.inp -129.286370332866994 OK ( 3.73 sec) cell_opt_constraint_none.inp -1210.562919202452804 OK ( 2.02 sec) cell_opt_constraint_xy.inp -1210.460826328150233 OK ( 1.66 sec) cell_opt_constraint_z.inp -1210.524637046895805 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-opt (71 of 262) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-md (90 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw-ic-model (89 of 262) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-1 (91 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.09 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.04 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 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 ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 14.16 sec) 3H2_PBE.inp -0.79527067237622 OK ( 23.99 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 15.05 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 24.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-xc (75 of 262) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-mp2 (92 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886794 OK ( 22.78 sec) H2O_mixed_periodic_planar.inp -17.23057683721452 OK ( 26.80 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 15.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-2-2 (80 of 262) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-2 (93 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.54 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 13.97 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.01 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.24 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.34 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.83 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.29 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.29 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.46 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.16 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.81 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 4.25 sec) water_xTB.inp 0.185374E+00 OK ( 9.04 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-tddfpt-stda (78 of 262) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nonortho (94 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328939 OK ( 0.34 sec) H2O-qmmm-gauss-1.inp -16.70851092184133 OK ( 6.11 sec) H2O-qmmm-gauss-2.inp -16.86188849951850 OK ( 0.74 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 1.00 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.83 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.80 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.72 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.78 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 0.67 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 0.65 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.47 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.11 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 0.86 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.64 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.33 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.52 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.82 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.54 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.56 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.56 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.48 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134871 OK ( 15.02 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 20.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-1 (81 of 262) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-4 (95 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 101.14 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/SE/regtest-force-mixing (74 of 262) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/SE/regtest (96 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249668 OK ( 18.13 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 18.23 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272432 OK ( 18.48 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781310 OK ( 18.32 sec) si8_lsd_broy_stm.inp -30.92831595126404 OK ( 6.50 sec) si8_lsd_broy_wc_ene.inp 1440.4655686548 OK ( 5.67 sec) si8_lsd_broy_wc.inp 2032.3788457089 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-6-2 (82 of 262) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-7-2 (97 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 5.44 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 3.75 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.42 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 7.19 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581138 OK ( 4.48 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074750 OK ( 11.41 sec) H2O-hybrid-cam-lda0.inp -76.47215215214935 OK ( 3.66 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 6.63 sec) H2O-tpssx_libxc.inp -33.88300963208587 OK ( 2.90 sec) diamond_br89_libxc_uks.inp -11.06630465114325 OK ( 24.84 sec) diamond_br89_libxc.inp -11.06581270880656 OK ( 16.45 sec) H2O-tpss_lsd.inp -34.34060245665995 OK ( 9.40 sec) H2O-old_interface.inp -76.34479499905673 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-libxc (79 of 262) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-uks-1 (98 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071326 OK ( 14.47 sec) CH3-PBE0.inp -7.36936246287975 OK ( 9.26 sec) CH3-PBE0_TC.inp -7.35880126707151 OK ( 29.41 sec) CH4-HSE06.inp -8.07752172778790 OK ( 9.77 sec) CH4-HSE06_2.inp -8.07752172778789 OK ( 9.92 sec) CH4-HSE06_TC_2.inp -8.07752172778789 OK ( 17.95 sec) CH4-rsLDA.inp -8.48091146595482 OK ( 13.20 sec) CH4-PBE0.inp -8.07859057522757 OK ( 6.95 sec) CH4-PBE0_TC.inp -8.06493647354306 OK ( 17.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-wfn-fitting (76 of 262) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-periodic (99 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.05 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.19 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.18 sec) water_massive.inp -0.643671130284E+01 OK ( 0.98 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.10 sec) acn-3.inp - OK ( 1.07 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.18 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.20 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.68 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.49 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.69 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.03 sec) mfi.inp 0.433855168086E+00 OK ( 1.01 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.15 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.22 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.11 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.17 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.47 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.47 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.16 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.13 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.91 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.75 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.74 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.81 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.77 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.26 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.13 sec) mfi_geo.inp 0.1229559807 OK ( 0.62 sec) mfi_geo2.inp 0.0119785072 OK ( 1.28 sec) mfi_geo3.inp 0.0000039863 OK ( 1.52 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.93 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.00 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.84 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.87 sec) argon_opt_cell.inp -0.1961398008 OK ( 7.75 sec) argon_opt_cell_ks.inp -0.1951727062 OK ( 5.88 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.93 sec) Si_tersoff.inp -4.9278652447 OK ( 2.33 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.62 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.50 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.13 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.16 sec) ch4legendre.inp 0.000337730329915 OK ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-12 (83 of 262) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-4 (100 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 9.54 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.48 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 10.44 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.88 sec) c2h2-gpw-reduce.inp -12.47387109223699 OK ( 9.44 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.31 sec) c2h2-gpw-restore.inp -12.47387109223699 OK ( 9.68 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lvlshift (84 of 262) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw (101 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 17.43 sec) Ar_mixed_planar.inp -21.07446762463988 OK ( 15.35 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.26 sec) Ar_spatial_dep_dielec.inp -33.08869360710987 OK ( 9.70 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 32.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-1-3 (86 of 262) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-6 (102 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 1.23 sec) H2_pao_exp.inp -1.160920889695207 OK ( 10.68 sec) H2_pao_fock.inp -1.160920879095794 OK ( 10.90 sec) H2_pao_rotinv.inp -1.160920882475823 OK ( 3.36 sec) H2_pao_gth.inp -1.160920853949185 OK ( 6.95 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.02 sec) H2_pao_exp_checkgrad.inp - OK ( 1.79 sec) H2_pao_fock_checkgrad.inp - OK ( 3.57 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.07 sec) H2_pao_gth_checkgrad.inp - OK ( 5.78 sec) H2_pao_fock_checkforces.inp - OK ( 4.09 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.01 sec) H2O_hybrid_ML.inp -17.187378917470102 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-1 (91 of 262) done in 70.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.43 sec) H2O-rks-otcg.inp 0.00810424619363 OK ( 3.09 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.46 sec) H2O-uks-otcg.inp 0.00708256744903 OK ( 4.16 sec) H2O-rks-diag-mulliken.inp 0.04016461029714 OK ( 2.71 sec) H2O-rks-otcg-mulliken.inp 0.04016161495580 OK ( 5.68 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 3.06 sec) H2O-uks-otcg-mulliken.inp 0.04340807378058 OK ( 8.49 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 1.15 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.40 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 1.49 sec) H2O-uks-otcg-lowdin.inp 0.08365011953182 OK ( 1.38 sec) H2O-rks-u_ramping.inp 0.04016157906624 OK ( 6.93 sec) H2O-uks-u_ramping.inp 0.04016672564416 OK ( 11.41 sec) H2O-rks-u_ramping_reset.inp 0.04016030369777 OK ( 9.27 sec) H2O-uks-u_ramping_reset.inp 0.04016518517756 OK ( 14.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-plus_u (85 of 262) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-1 (103 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-2-2 (104 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.34 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825143 OK ( 4.75 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541387 OK ( 4.76 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825145 OK ( 4.89 sec) MD-1.inp -8.09070010111083 OK ( 18.92 sec) MD-2_OT.inp -8.08815690728738 OK ( 18.50 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 18.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-4 (87 of 262) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-1 (105 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 14.85 sec) almo-md-full-x-then-scf.inp -136.986095054991779 OK ( 20.52 sec) almo-md-no-aspc.inp -136.473484272129667 OK ( 7.69 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 14.20 sec) almo-md.inp -136.622582484212330 OK ( 8.28 sec) almo-md-wannier.inp -136.473478973446618 OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-md (90 of 262) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-1-1 (106 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-1 Ac.inp -24338.791030113996 OK ( 0.11 sec) Ag.inp -5315.691187428845 OK ( 0.46 sec) Al.inp -242.815232497779 OK ( 0.30 sec) Am.inp -30427.792798441707 OK ( 0.56 sec) Ar.inp -526.694446799817 OK ( 0.32 sec) As.inp -2260.822276847645 OK ( 0.42 sec) At.inp -21838.167125322645 OK ( 0.07 sec) Au.inp -19017.203789898136 OK ( 0.19 sec) Ba.inp -8135.267022793002 OK ( 0.14 sec) Be.inp -12.028666750855 OK ( 0.07 sec) Bi.inp -21538.492056252424 OK ( 0.64 sec) B.inp -24.642996122822 OK ( 0.35 sec) Bk.inp -29092.102935137122 OK ( 0.28 sec) Br.inp -2573.230344502088 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522530 OK ( 0.04 sec) Ce.inp -7580.953295739570 OK ( 0.31 sec) Cf.inp -32945.088998310312 OK ( 0.13 sec) C.inp -37.800453482379 OK ( 0.30 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504854866 OK ( 0.26 sec) Co.inp -1380.064008932948 OK ( 0.32 sec) Cr.inp -1048.280115347584 OK ( 0.31 sec) Cs.inp -7783.852858866935 OK ( 0.58 sec) Cu.inp -1660.947580362261 OK ( 0.52 sec) Dy.inp -12424.359254432262 OK ( 0.35 sec) Er.inp -13365.376348109570 OK ( 0.30 sec) Es.inp -28975.418149043075 OK ( 0.03 sec) Eu.inp -11038.900942216127 OK ( 0.38 sec) Fe.inp -1269.185907354047 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344765 OK ( 0.26 sec) Fr.inp -24256.533496930158 OK ( 0.33 sec) Ga.inp -141.305136524844 OK ( 0.11 sec) Gd.inp -10382.687670791558 OK ( 0.27 sec) Ge.inp -2076.605271023548 OK ( 0.59 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.22 sec) Hg.inp -18489.969415112202 OK ( 0.64 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656390 OK ( 0.34 sec) I.inp -6277.337937891362 OK ( 0.16 sec) In.inp -5742.002592064528 OK ( 0.39 sec) Ir.inp -16809.392853649304 OK ( 0.60 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.07 sec) La.inp -8907.178393447795 OK ( 0.12 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558739 OK ( 0.16 sec) Lu.inp -13847.754838320021 OK ( 0.13 sec) Md.inp -32034.920390459196 OK ( 0.18 sec) Mg.inp -199.838235999807 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.31 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.68 sec) Nb.inp -3788.706944734588 OK ( 0.23 sec) Nd.inp -9285.360557295477 OK ( 0.63 sec) Ne.inp -128.741292431383 OK ( 0.52 sec) Ni.inp -1507.584369129008 OK ( 0.49 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846955 OK ( 0.16 sec) Np.inp -26324.227023421867 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.10 sec) Os.inp -16293.593739778878 OK ( 0.27 sec) Pa.inp -25009.637645804305 OK ( 0.29 sec) Pb.inp -19523.620036653592 OK ( 0.51 sec) Pd.inp -4937.941493761919 OK ( 0.51 sec) P.inp -341.025422074614 OK ( 0.96 sec) Pm.inp -9651.249736044896 OK ( 0.28 sec) Po.inp -20670.502303047491 OK ( 0.20 sec) Pr.inp -8895.969300207922 OK ( 0.34 sec) Pt.inp -16995.855824396462 OK ( 0.20 sec) Pu.inp -27028.459891878814 OK ( 0.47 sec) Ra.inp -14723.104398983776 OK ( 0.17 sec) Rb.inp -2936.319637163679 OK ( 0.59 sec) Re.inp -15779.783125021433 OK ( 0.14 sec) Rh.inp -4682.991529519683 OK ( 0.10 sec) Rn.inp -21819.776384259421 OK ( 0.64 sec) Ru.inp -4438.882360361489 OK ( 0.32 sec) Sb.inp -6310.230407621437 OK ( 0.22 sec) Sc.inp -758.665287388327 OK ( 0.18 sec) Se.inp -2401.120959563851 OK ( 0.35 sec) Si.inp -289.360567005379 OK ( 0.31 sec) S.inp -398.093297681921 OK ( 0.25 sec) Sm.inp -10038.122558654821 OK ( 0.49 sec) Sn.inp -6019.814831869659 OK ( 0.30 sec) Sr.inp -3129.388218546495 OK ( 0.19 sec) Ta.inp -14795.474901677391 OK ( 0.34 sec) Tb.inp -11229.649115708391 OK ( 0.18 sec) Tc.inp -4206.714144398890 OK ( 0.11 sec) Te.inp -6614.277191170439 OK ( 0.40 sec) Th.inp -24362.665311389970 OK ( 0.54 sec) Ti.inp -849.069869775766 OK ( 0.33 sec) Tl.inp -18964.980392422673 OK ( 0.15 sec) Tm.inp -12943.673231341267 OK ( 0.60 sec) U.inp -25598.130377186102 OK ( 0.79 sec) V.inp -941.660675122610 OK ( 0.08 sec) W.inp -15283.018032218402 OK ( 0.32 sec) Xe.inp -5307.534782330841 OK ( 0.23 sec) Yb.inp -13395.794054369193 OK ( 0.17 sec) Y.inp -3333.557345854182 OK ( 0.14 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697581 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-1 (88 of 262) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-4 (107 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877429 OK ( 13.41 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 4.20 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834599 OK ( 8.96 sec) RI_MP2_CH3.inp -7.284101370683135 OK ( 6.89 sec) opt_basis_O_ext_init.inp -0.09704622630545 OK ( 9.33 sec) opt_basis_O_auto_gen.inp -0.09700204910009 OK ( 10.73 sec) opt_basis_O_num_func.inp -0.09706558180581 OK ( 9.06 sec) RI_MP2_CH3_auto.inp -7.283986189880404 OK ( 6.23 sec) RI_MP2_H2O_svd.inp -17.049450979835914 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-mp2 (92 of 262) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kind (108 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nonortho graphite.inp -0.195249325149E+02 OK ( 1.47 sec) graphite2.inp -0.197272966934E+02 OK ( 1.89 sec) graphite3.inp -0.195249325149E+02 OK ( 1.58 sec) graphite-stm.inp - OK ( 14.48 sec) graphite-lumo.inp -15.517030 OK ( 3.28 sec) graph_b111.inp 2.15956187930E+01 OK ( 22.70 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 29.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nonortho (94 of 262) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-polar (109 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-4 CO.inp -111.98853660284693 OK ( 0.69 sec) CO_xastpxfh.inp -92.34078808086274 OK ( 2.03 sec) CO_xastpxfh_locall.inp -92.76703520816093 OK ( 2.95 sec) CO_xastpxfh_150Ry.inp -92.84739365620356 OK ( 4.01 sec) CO_xastpxfh_pdos.inp -92.34078808085982 OK ( 2.90 sec) H2O_gpw.inp -17.10774257570842 OK ( 3.16 sec) Ne-BP.inp -128.04346037104068 OK ( 1.55 sec) H2O_gpw_full_gapw.inp -17.10774257570827 OK ( 3.46 sec) H2O_Onopaw.inp -17.10774257570851 OK ( 3.45 sec) H2O_allnopaw.inp -16.14000416634010 OK ( 13.12 sec) H2O_Hnopaw_pp.inp -14.67461500143283 OK ( 0.43 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.43 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.60 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.66 sec) H2O_Onopaw_gop.inp -17.10699808931146 OK ( 3.05 sec) Fe.inp -1169.32261586004665 OK ( 0.64 sec) H2O_constant_extpot_GAPW.inp -17.15693243216045 OK ( 4.52 sec) H2O_uniform_efield_GAPW.inp -17.15696477358608 OK ( 7.73 sec) O2_xas_beta_spin.inp -20.79715367779682 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-4 (95 of 262) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-5 (110 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.52 sec) mol.inp -0.713831957463E+02 OK ( 22.46 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.23 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.22 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.06 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.10 sec) water_3_fdbg_inv.inp -352.12828908277038 OK ( 1.29 sec) water_3_full.inp -12.8190719912 OK ( 0.78 sec) water_3_full_num.inp -12.8190719693 OK ( 0.79 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.51 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.85 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.41 sec) zwitt.inp -0.336338875788E+02 OK ( 3.73 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.92 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.48 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.32 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/SE/regtest (96 of 262) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-1 (111 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.22 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.23 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.44 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.44 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839936 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.48 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997849 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735282 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.60 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.57 sec) UO2-switch2binary_restart-2.inp -77.379440574248079 OK ( 0.56 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559201 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520568 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293248 OK ( 1.25 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.49 sec) UO2-2x2x2-genpot_units.inp -77.461096432231315 OK ( 0.60 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.71 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 0.65 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.58 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.81 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.39 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101362 OK ( 0.78 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617942 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.91 sec) UO2-2x2x2-cascade-1.inp -77.223324647988534 OK ( 3.52 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455246 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089766 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499245 OK ( 0.39 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070679 OK ( 0.42 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067709 OK ( 0.29 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070850 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845099 OK ( 0.78 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850727 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855303 OK ( 0.31 sec) UO2-4x4x4-fixd.inp -619.588154772230268 OK ( 0.97 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.43 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.59 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.97 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-7-2 (97 of 262) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-2 (112 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725433938 OK ( 5.96 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 7.22 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 15.56 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 16.57 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.71 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.70 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 4.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-1-1 (106 of 262) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-1 (113 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.22 sec) H2O-trunc-auto.inp -75.99943504501114 OK ( 3.34 sec) H2O-coul-0.inp -76.02314790926962 OK ( 2.16 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 4.91 sec) CH3-trunc-auto.inp -39.13005531260319 OK ( 3.53 sec) CH3-trunc-1.inp -39.36116309710872 OK ( 4.70 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 8.02 sec) CH3-coul-0.inp -39.39910229689136 OK ( 4.08 sec) h2o-respa.inp -76.02310918722969 OK ( 18.51 sec) h2o-respa_restart.inp -76.02267217094425 OK ( 12.65 sec) H2O-id-auto.inp -88.00800458675096 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-periodic (99 of 262) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-4 (114 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 4.45 sec) almo-no-deloc.inp -137.557304847844080 OK ( 3.94 sec) s-almo-no-deloc.inp -376.101217035250670 OK ( 9.31 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437454 OK ( 9.36 sec) FH-chain.inp -98.108319996508698 OK ( 4.50 sec) ion-pair.inp -115.006279639493812 OK ( 38.50 sec) LiF.inp -127.539319485671029 OK ( 15.81 sec) zero-electron-frag.inp -98.728605260076449 OK ( 7.31 sec) matrix-iterate.inp -127.379124535159875 OK ( 20.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-2 (93 of 262) done in 120.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247673 OK ( 2.82 sec) ZrF2-PM6.inp -986.05934590947732 OK ( 0.53 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087844 OK ( 0.17 sec) FeC.inp -545.05816363206509 OK ( 0.14 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.20 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.11 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.18 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968349082 OK ( 2.75 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488245491 OK ( 2.77 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.24 sec) c2h5cl.inp -567.95662868872796 OK ( 11.07 sec) sio2.inp -655.26147156431989 OK ( 3.44 sec) stp1.inp -1789.84713338782490 OK ( 0.16 sec) stp2.inp -1866.80999960500935 OK ( 0.28 sec) stp3.inp -1830.57737362865487 OK ( 0.24 sec) stp4.inp -1855.59205973407597 OK ( 0.20 sec) stp6.inp -1789.84713338782490 OK ( 0.15 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 1.99 sec) zn_1w_debug.inp -329.29454943702848 OK ( 9.68 sec) H2O-32.inp -10178.11028409496066 OK ( 6.33 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.28 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.24 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-2-2 (104 of 262) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-4 (115 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-3 (116 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.72 sec) CH4-PBE0_TC.inp -7.94392207395014 OK ( 6.91 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 7.61 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 14.06 sec) CH4-PBE0_TC_LRC.inp -7.96099821193464 OK ( 9.99 sec) farming-1.inp - OK ( 12.78 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853284 OK ( 1.94 sec) Ne-periodic-shortrange.inp -772.98184640121053 OK ( 11.94 sec) wB97X-V.inp -1.11098988553847 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-4 (100 of 262) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sccs-2 (117 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.77 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.57 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.35 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.54 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.06 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.94 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.13 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.87 sec) no-gapw-4.inp 0.380133E+03 OK ( 4.22 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.44 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.51 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.71 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.63 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 3.84 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.42 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.95 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.62 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.49 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.49 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.54 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.77 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-6 (102 of 262) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-3 (118 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005873 OK ( 5.47 sec) H2_dist_0.9_pao.inp -1.153696829899641 OK ( 5.85 sec) H2_dist_1.2_pao.inp -1.105593015895880 OK ( 5.34 sec) H2_dist_0.9_GP.inp -1.153605590906176 OK ( 0.78 sec) H2_dist_0.9_NN.inp -1.153602373737665 OK ( 3.25 sec) H2_dist_0.9_LAZY.inp -1.153510619359929 OK ( 0.70 sec) H2_GP_pot_checkforces.inp - OK ( 4.92 sec) H2_GP_overlap_checkforces.inp - OK ( 4.21 sec) H2_GP_r12_checkforces.inp - OK ( 4.86 sec) H2_LAZY_checkforces.inp - OK ( 4.97 sec) H2_NN_r12_checkforces.inp - OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-4 (107 of 262) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hole-funct (119 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 1.35 sec) H2O-print.inp -17.13993294347305 OK ( 3.71 sec) H2O-OT-1.inp -17.13993288711850 OK ( 1.49 sec) H2O-OT-2.inp -17.13993271169256 OK ( 1.32 sec) H2O-OT-3.inp -17.14010565296125 OK ( 4.82 sec) H2O-OT-4.inp -17.13983663796182 OK ( 1.02 sec) H2O-OT-5.inp -17.14028120016573 OK ( 0.45 sec) H2O-OT-6.inp -17.14023441038942 OK ( 2.38 sec) H2-1.inp -0.81434928939889 OK ( 1.85 sec) H2-2.inp -0.80551808334122 OK ( 1.21 sec) H2-3.inp -0.81893458480540 OK ( 1.71 sec) Ar-14.inp -20.95260103651542 OK ( 0.27 sec) Ar-15.inp -20.94915328744441 OK ( 0.40 sec) Ar-16.inp -20.95260103651542 OK ( 0.34 sec) Ar-17.inp -20.94915310647809 OK ( 0.32 sec) Ar-18.inp -20.95260103651542 OK ( 0.30 sec) Ar-19.inp -20.94915329488926 OK ( 0.39 sec) Ar-20.inp -20.95260103651542 OK ( 0.27 sec) Ar-21.inp -20.94915329581157 OK ( 0.36 sec) H2O-7.inp -16.61131960956055 OK ( 0.50 sec) H2O-8.inp -16.81098263922690 OK ( 1.56 sec) H2O-9.inp -16.81101028393629 OK ( 0.92 sec) H2O-10.inp -16.81101154661029 OK ( 1.01 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.21 sec) H2O-OT-ASPC-2.inp -17.13994191008365 OK ( 1.75 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.75 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 2.62 sec) H2O-OT-ASPC-5.inp -17.13993068768175 OK ( 1.39 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 1.23 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.42 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.38 sec) H2O-broyden-2.inp -17.16049547937291 OK ( 2.24 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 2.06 sec) H2O-magnetic.inp 0.00000000 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-1 (103 of 262) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/MC/regtest (120 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 6.34 sec) O2-UKS-NMR-2.inp 0.681848E+03 OK ( 7.19 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 6.48 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 3.11 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.83 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.82 sec) O2-UKS-NMR-7.inp 0.681072E+03 OK ( 6.43 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 6.66 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 6.31 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 6.98 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 6.29 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-uks-1 (98 of 262) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-2 (121 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kind ch2o_1.inp -22.56644338703051 OK ( 0.66 sec) ch2o_2.inp -22.56644338703052 OK ( 0.76 sec) ch2o_3.inp -59.93603129436759 OK ( 0.66 sec) ch2o_4.inp -59.93603129436776 OK ( 0.62 sec) ch2o_5.inp -22.56644338703052 OK ( 0.66 sec) ch2o_6.inp -59.93603129436796 OK ( 0.69 sec) ch2o_7.inp -22.56644338703051 OK ( 0.68 sec) ch2o_8.inp -22.56644338703051 OK ( 0.81 sec) ch2o_9.inp -22.56644338703041 OK ( 0.60 sec) H2_upf.inp -1.13501864848651 OK ( 7.60 sec) H2O_upf.inp -17.11482286207020 OK ( 12.32 sec) CH2O_upf.inp -22.74200363024694 OK ( 16.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-kind (108 of 262) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-bs (122 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.52 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 10.52 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.63 sec) H2O_md_polar.inp 0.635494006655 OK ( 23.68 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.22 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.26 sec) h2o_LRraman_LRI.inp 0.004262802152 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-polar (109 of 262) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-filtermat (123 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414043 OK ( 0.71 sec) H2O-gapw-all.inp -75.88129901177533 OK ( 0.91 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.36 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.42 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.35 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 1.62 sec) H2S-gapw.inp -11.26886317831873 OK ( 0.87 sec) HF_gapw_all_LB.inp -98.78814781395437 OK ( 0.88 sec) OF_gapw_all_lsd_LB.inp -174.10093735008724 OK ( 2.14 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.45 sec) He2-all.inp -5.00398521082518 OK ( 0.73 sec) He2-all-md.inp -5.02915069972231 OK ( 3.90 sec) H2O-gapw-gth-pvh.inp -17.16034506414042 OK ( 0.88 sec) H2O-gapw-all_noortho.inp -75.88145710711738 OK ( 1.48 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.60 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.65 sec) Be_GAPW.inp -14.78558413889775 OK ( 0.61 sec) Na_atom.inp -154.80563563672089 OK ( 4.65 sec) h2o_dist.inp -17.10541211310301 OK ( 1.80 sec) H2S-gapw-gop.inp -11.25667348799606 OK ( 2.05 sec) H2S-gapw-ot.inp -11.03318649928475 OK ( 0.77 sec) H2S-gapw-gop-ot.inp -11.25777225805383 OK ( 1.99 sec) xrd.inp - OK ( 1.30 sec) HF_gapw_TPSS.inp -100.48684877580108 OK ( 38.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw (101 of 262) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-4 (124 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702957 OK ( 12.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sccs-2 (117 of 262) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-7 (125 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-1 CO.inp -110.24233125201637 OK ( 0.33 sec) CO_xastphh.inp -100.25171072116869 OK ( 0.84 sec) CO_xastphh_r.inp -90.51322995242403 OK ( 1.42 sec) CO_xastpfh.inp -79.09997117400280 OK ( 2.05 sec) CH3SH_xastpfh_overlap.inp -430.51912534155196 OK ( 17.27 sec) CH3SH_xastpfh_list.inp -430.51907934798299 OK ( 4.99 sec) c8_pmix_gapw_all.inp -302.63376739633446 OK ( 8.07 sec) c8_pmix_gapw_all_xashh.inp -297.77088288768192 OK ( 6.20 sec) c8_broy_gapw_all.inp -303.76231051465913 OK ( 1.82 sec) c8_broy_gapw_all_xashh.inp -296.95066303779095 OK ( 16.22 sec) CO_xastpfh_gsot.inp -79.09997113686592 OK ( 2.73 sec) CO_xastpflex.inp -104.77564814878924 OK ( 7.73 sec) CO_xastpflex_c0.3l0.7.inp -96.35053853622806 OK ( 1.19 sec) CO_xastpflex_c0.3.inp -96.24333752598666 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-1 (105 of 262) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-pol (126 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 6.94 sec) CH3_GPW.inp -7.299545357478562 OK ( 15.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-3 (116 of 262) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-6 (127 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851059 OK ( 3.35 sec) almo-guess.inp -137.653042892989617 OK ( 8.46 sec) almo-scf.inp -137.652214083398349 OK ( 8.73 sec) almo-d.inp -85.963944793078497 OK ( 13.21 sec) almo-fullx.inp -137.653899517159886 OK ( 4.38 sec) almo-fullx-then-scf.inp -137.653043387279268 OK ( 6.09 sec) almo-then-wannier.inp -137.653091045566271 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-1 (113 of 262) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-1-2 (128 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.22 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.90 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.24 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.29 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.74 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.49 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.58 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.88 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.09 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.04 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.92 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.32 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.22 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.33 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-1 (111 of 262) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-2-1 (129 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668823056 OK ( 7.60 sec) Al2O3.inp -202.455703790513780 OK ( 6.06 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.83 sec) Co_complex.inp -134.129933980496389 OK ( 1.80 sec) N3_rp_md.inp -270.165560049589999 OK ( 10.63 sec) N3_dp_md.inp -270.165693708851450 OK ( 11.71 sec) N3_rp_dp_md.inp -270.165612978410593 OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-4 (115 of 262) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-vdw-corr-2 (130 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931272 OK ( 4.33 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832586 OK ( 5.52 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 1.18 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 1.10 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 ( 2.05 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.14 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835360 OK ( 7.01 sec) CH_GV09_1.0.inp -4.43307760726319 OK ( 11.84 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 13.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hole-funct (119 of 262) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sparsity (131 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833849064 OK ( 10.85 sec) cu2cl6_m3_std.inp -169.43148332627038 OK ( 10.82 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859802 OK ( 10.19 sec) cu2cl6_m3_clp6cud9.inp -183.76051965969833 OK ( 10.90 sec) o2.inp -31.67129696552763 OK ( 10.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-bs (122 of 262) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-2 (132 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.37 sec) H2O-3.inp -23.374149178307952 OK ( 8.40 sec) N3-rp_colvar.inp -270.215634431171452 OK ( 9.72 sec) Periclase.inp -44.998481897024931 OK ( 2.79 sec) Periclase_2.inp -42.823082275746856 OK ( 6.12 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 2.81 sec) LM-KSDO.inp -5270.28169316246931 OK ( 5.25 sec) LM-KSDO-D.inp -5270.37710158081791 OK ( 7.05 sec) SiO2.inp -2190.75485675937261 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-2 (121 of 262) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-double-hybrid-2 (133 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 20.67 sec) JAC_us.inp -0.123302841454E+03 OK ( 21.78 sec) JAC_gen.inp -0.125331681881E+03 OK ( 23.31 sec) arginine.inp 0.109450724370E+00 OK ( 0.29 sec) arginine0.inp 0.115267385339E+00 OK ( 0.25 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.31 sec) water_reord.inp 0.183700943310E-02 OK ( 1.16 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.38 sec) liquid.inp -0.857747949868E+02 OK ( 2.03 sec) wat125.inp -0.201482786158E+01 OK ( 0.64 sec) wat125_Tanneal.inp 125.766658 OK ( 0.62 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.52 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.79 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.33 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.63 sec) acn-2.inp - OK ( 1.27 sec) H2OFe-5_75-2.inp - OK ( 0.71 sec) I3.inp 0.130398739829E+02 OK ( 0.21 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-5 (110 of 262) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest (134 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400346 OK ( 4.85 sec) si8_broy_kry.inp -31.06534449839696 OK ( 7.38 sec) si8_broy_kry_r.inp -31.06537126808310 OK ( 15.30 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.15 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.66 sec) si8_broy_lsd.inp -31.14863007679918 OK ( 8.71 sec) md-01.inp -0.116386167908E+01 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-7 (125 of 262) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-1 (135 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.82 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.89 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.80 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.41 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.67 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.94 sec) no_list-1.inp 0.105739E+04 OK ( 4.75 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.49 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.90 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.40 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.86 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.61 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-4 (124 of 262) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641274805 OK ( 11.26 sec) Si_bulk8-2.inp -31.297821641261880 OK ( 11.16 sec) Si_bulk8-3.inp -31.297821641329897 OK ( 11.28 sec) Si_bulk8-4.inp -31.297821641261731 OK ( 10.94 sec) Si_bulk8-5.inp -31.297821643328991 OK ( 10.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-filtermat (123 of 262) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-dm (136 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167799 OK ( 0.40 sec) N3-2.inp -29.65932125325912 OK ( 1.71 sec) N3-3.inp -29.49104040668842 OK ( 2.19 sec) N3-4.inp -29.21393266856271 OK ( 2.05 sec) N3-5.inp -29.50636857425224 OK ( 4.40 sec) N3-6.inp -29.47155900767578 OK ( 2.30 sec) N3-7.inp -29.34245996476348 OK ( 2.90 sec) N3-8.inp -27.49588880550198 OK ( 1.91 sec) N3-9.inp -29.51855101012319 OK ( 1.53 sec) N3-10.inp -29.76885496566476 OK ( 1.13 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.80 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 0.85 sec) H-1.inp -0.48747822927140 OK ( 0.31 sec) H-2.inp -0.48747588716604 OK ( 0.32 sec) H2O-1.inp -15.42239209735920 OK ( 0.31 sec) H2O.inp -17.16150637179625 OK ( 1.12 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.74 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.67 sec) H2O-dist-3.inp -34.28553811389266 OK ( 0.63 sec) H2O-dist-4.inp -34.28553811389266 OK ( 0.66 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.28 sec) H2_trip.inp -0.71619563505473 OK ( 0.72 sec) C-sic-1.inp -5.25260234791282 OK ( 1.65 sec) C-sic-2.inp -5.28420620593517 OK ( 1.08 sec) C_ot.inp -5.33746454516257 OK ( 0.54 sec) C_fermi.inp -5.34109284627948 OK ( 0.42 sec) Al_fermi.inp -8.17296838715155 OK ( 2.90 sec) H2O-plan-2.inp - OK ( 2.03 sec) H2O-plan-3.inp - OK ( 20.68 sec) H2O-broy.inp -15.92280592863545 OK ( 0.57 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-2 (112 of 262) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-md-extrap (137 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-double-hybrid-3 (138 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.05 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 6.84 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.13 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.92 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.11 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 3.71 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.08 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 7.30 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 4.04 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.70 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.46 sec) multipole_ch_dip.dbg_st.inp 0.000000013957 OK ( 2.50 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036252 OK ( 1.41 sec) multipole_ch_qu.dbg_st.inp 0.000000051381 OK ( 1.27 sec) multipole_charge.dbg_st.inp 0.000000001739 OK ( 0.26 sec) multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 1.37 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 2.29 sec) multipole_quadrupole.dbg_st.inp 0.000000057911 OK ( 2.88 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.24 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.20 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.94 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.87 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.42 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.38 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.19 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.58 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.83 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-4 (114 of 262) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-2-3 (139 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508768 OK ( 5.39 sec) H2O_DSD-BLYP.inp -76.311305833143209 OK ( 6.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-double-hybrid-2 (133 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-2-2 (140 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.78 sec) MC_QS_restart.inp -51.34909000 OK ( 3.83 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.53 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.48 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.69 sec) canonical.inp 0.55333815 OK ( 0.15 sec) canonical_bias.inp 0.38566238 OK ( 0.55 sec) virial.inp -.723498E+03 OK ( 0.71 sec) hmc.inp -2.49775342 OK ( 21.42 sec) MC_QS_cluster.inp -123.50714373283505 OK ( 34.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/MC/regtest (120 of 262) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-epr-1 (141 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.12 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 22.87 sec) deca_cg.inp -0.710872118265616 OK ( 0.70 sec) deca_sc.inp -0.252779471272460 OK ( 0.99 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.03 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.11 sec) nacl_cg.inp -160.303854183949881 OK ( 3.42 sec) nacl_sc.inp -160.303854183861347 OK ( 5.24 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.74 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.81 sec) flibe.inp -0.117512040363E+01 OK ( 0.22 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 ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-pol (126 of 262) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-4 (142 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320580 OK ( 6.45 sec) CH3_B2PLYP_allelec.inp -39.834792818663509 OK ( 13.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-double-hybrid-3 (138 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-3 (143 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.45 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.99 sec) JAC_distr.inp -0.123353543684E+03 OK ( 23.42 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.51 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.45 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.59 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.48 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.88 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.22 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.75 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.74 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.66 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.01 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.07 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.05 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.02 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.11 sec) cubane_15.inp 0.1143720633 OK ( 0.60 sec) cubane_0.inp 0.1143720633 OK ( 0.45 sec) cf_genpot_debug.inp - OK ( 0.25 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.78 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.03 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.73 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.57 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.58 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.57 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.39 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-6 (127 of 262) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-3 (144 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453730 OK ( 0.41 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.40 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.26 sec) H2_curvy-1.inp -27.808687287777023 OK ( 2.33 sec) H2_curvy-2.inp -27.808687287777037 OK ( 7.09 sec) H2_curvy-3.inp -27.808687287777037 OK ( 2.43 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.04 sec) H2O-ewindow-01.inp -17.178459065026129 OK ( 7.74 sec) H2O-dft-ecube.inp -51.496123149381432 OK ( 4.71 sec) H2O-dipole.inp 0.48621123 OK ( 3.43 sec) H2O-restart-write.inp -51.496123149381425 OK ( 3.43 sec) H2O-restart-read.inp -51.496123418414108 OK ( 1.59 sec) H2O-restart-read-curvy.inp -51.496124073690815 OK ( 2.27 sec) H2O-curvy-prop.inp -17.163926787927792 OK ( 3.43 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.39 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.35 sec) ch4_DIIS-TRS4.inp -7.995026750654224 OK ( 0.76 sec) cho_DIIS-TRS4.inp -22.137028020221511 OK ( 1.32 sec) C_TRS4.inp -5.308714464374715 OK ( 40.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-3 (118 of 262) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-excl-R (145 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 6.90 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 7.93 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209008 OK ( 10.41 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.92 sec) Ar_neumann.inp -21.07453252008567 OK ( 20.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-1-2 (128 of 262) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-3 (146 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587664 OK ( 1.00 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.21 sec) Ar-ref-3.inp -42.11488990470020 OK ( 10.33 sec) Ar-ref-4.inp -42.28547136845757 OK ( 13.45 sec) Ar-ref-5.inp -42.11488990470021 OK ( 3.85 sec) Ar-ref-6.inp -42.28547136845756 OK ( 4.62 sec) Ar-ref-7.inp -42.28547136845753 OK ( 4.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sparsity (131 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-excl-G (147 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.04 sec) ch2o.inp -475.58698781898619 OK ( 0.12 sec) ch4.inp -180.05471494670979 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.02 sec) h2o.inp -348.56201315271994 OK ( 0.19 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.34 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222827 OK ( 0.12 sec) hf.inp -499.98506659307856 OK ( 0.23 sec) nh4.inp -256.98965446201595 OK ( 0.14 sec) st.inp -2068.33296097919083 OK ( 0.93 sec) ch4-ot.inp -180.05385433112997 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 4.96 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.28 sec) hf_z.inp -499.28113628477740 OK ( 0.23 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.27 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.10 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.29 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.24 sec) md.inp -233.396761017509334 OK ( 3.59 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.45 sec) hcl.inp -279.22122951626670 OK ( 3.39 sec) hcl_ot.inp -279.22471953349395 OK ( 11.30 sec) hcl_z.inp -279.21403016786411 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-2-1 (129 of 262) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-2 (148 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 23.26 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041632 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ps-implicit-2-3 (139 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lrigpw (149 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021757 OK ( 1.41 sec) extrap-2.inp -34.29743946996332 OK ( 1.62 sec) extrap-3.inp -34.29743946992825 OK ( 1.44 sec) extrap-4.inp -23.96820620700137 OK ( 1.72 sec) extrap-5.inp -34.29743946992825 OK ( 1.57 sec) extrap-6.inp -34.29743970376204 OK ( 1.51 sec) extrap-7.inp -24.76638357918690 OK ( 1.72 sec) extrap-8.inp -34.29743792263582 OK ( 1.34 sec) extrap-9.inp -34.29743942804506 OK ( 1.84 sec) extrap-10.inp -34.29743946992826 OK ( 1.56 sec) extrap-1-far.inp -34.03789069166128 OK ( 1.39 sec) extrap-2-far.inp -34.03789067208658 OK ( 1.48 sec) extrap-3-far.inp -34.03789067213827 OK ( 1.19 sec) extrap-4-far.inp -34.03789067210305 OK ( 1.22 sec) extrap-5-far.inp -34.03789067213825 OK ( 1.27 sec) extrap-6-far.inp -34.03789055570317 OK ( 1.46 sec) extrap-7-far.inp -34.03789064672531 OK ( 1.60 sec) extrap-8-far.inp -34.03789067213741 OK ( 1.33 sec) extrap-9-far.inp -34.03789088339506 OK ( 1.73 sec) extrap-10-far.inp -34.03789067213825 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-md-extrap (137 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lrigpw-2 (150 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287976 OK ( 7.11 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 8.36 sec) CH3-BP-CAUCHY.inp -7.36936246287975 OK ( 7.76 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 8.84 sec) CH4-BP-MO_DIAG.inp -8.07859057522757 OK ( 4.78 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522756 OK ( 4.52 sec) CH4-BP-NONE.inp -8.07630758920440 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-2 (132 of 262) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-3 (151 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523578 OK ( 8.38 sec) CH3-BP-NONE_DM.inp -7.36784986947976 OK ( 7.60 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 8.35 sec) CH4-BP-NONE_DM.inp -8.07630758920460 OK ( 4.64 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 5.09 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825144 OK ( 4.10 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-dm (136 of 262) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw-cubic (152 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.12 sec) c2h4.inp -311.78373390456755 OK ( 0.05 sec) ch2o.inp -475.58698781898772 OK ( 0.09 sec) ch4.inp -180.05471494670979 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.23 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.29 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222827 OK ( 0.06 sec) hf.inp -499.98506659307884 OK ( 0.20 sec) nh4.inp -256.98965446201521 OK ( 0.15 sec) st.inp -2068.33296094446223 OK ( 1.11 sec) ch4-ot.inp -180.05385433112994 OK ( 0.24 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 4.45 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.38 sec) NO2-ROKS.inp -746.41195754911985 OK ( 0.31 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.06 sec) h2op_2.inp -329.25843418611089 OK ( 0.98 sec) h2po4.inp -2630.34613336843086 OK ( 3.52 sec) geom.inp -5484.98115383716959 OK ( 5.59 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700703 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880748 OK ( 0.15 sec) H2O-MNDOD.inp -351.41062850631914 OK ( 0.34 sec) hcl.inp -277.98253318495534 OK ( 0.09 sec) brcl.inp -421.70439235613492 OK ( 0.08 sec) sih_x.inp -96.26092844300443 OK ( 0.06 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.09 sec) tio_noheader.inp -349.24954119989445 OK ( 0.16 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.04 sec) h2o_gks.inp -312.50238362395936 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232279244 OK ( 1.18 sec) h2o_gks_e.inp -312.28506268669634 OK ( 0.86 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.55 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.56 sec) ice-ewald-r_cut.inp -2502.01852258319286 OK ( 0.42 sec) dimer_atprop.inp -697.08211512090259 OK ( 1.10 sec) h2o_vib.inp 1922.908930 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest (134 of 262) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-double-hybrid-1 (153 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041142 OK ( 1.60 sec) H2-big-2.inp -27.808422055528272 OK ( 1.56 sec) H2-big-3.inp -27.808586398678827 OK ( 1.61 sec) H2-big-4.inp -27.808505168773820 OK ( 1.68 sec) H2-big-5.inp -18.233645147453597 OK ( 0.77 sec) H2-big-6.inp -18.233645147453597 OK ( 0.69 sec) H2-big-7.inp -27.808422055041135 OK ( 3.31 sec) H2-big-8.inp -27.808422055041135 OK ( 2.91 sec) H2-big-9.inp -27.808395635731468 OK ( 1.57 sec) H2-big-10.inp -27.861568409519737 OK ( 7.03 sec) H2-big-11.inp -27.861590365587546 OK ( 13.64 sec) H2-big-12.inp -27.808422055041135 OK ( 1.61 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.17 sec) H2-big-nimages.inp -27.808422055041135 OK ( 1.77 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.30 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.16 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-1 (135 of 262) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-4 (154 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.55 sec) H2O-meta.inp -17.16168353866058 OK ( 4.51 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 1.73 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 1.21 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 2.85 sec) H2O-meta_res3.inp -17.16211383662707 OK ( 2.71 sec) H2O-tpss.inp -34.47564039700950 OK ( 2.34 sec) H2O-tpss_new.inp -34.47564039700950 OK ( 2.26 sec) farming.inp - OK ( 4.41 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.55 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.47 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-2-2 (140 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-3 (155 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.91 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.98 sec) dftd3_t6.inp -84.2986351038 OK ( 4.11 sec) dftd3_t7.inp -84.2986244998 OK ( 4.22 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.91 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.70 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.58 sec) dftd3_t11.inp -84.2986400085 OK ( 4.52 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.66 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.68 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.69 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.71 sec) dftd3_t16.inp -2.42360772712E-02 OK ( 2.51 sec) argon-vdW-DF1.inp -85.04054534692067 OK ( 1.40 sec) argon-vdW-DF2.inp -85.20254545254816 OK ( 1.52 sec) argon-vdW-DF-cx.inp -84.54205188165712 OK ( 1.39 sec) argon-vdW-DF1-C09.inp -84.50117957603224 OK ( 1.46 sec) argon-vdW-DF-optB88.inp -84.83650261177323 OK ( 2.56 sec) argon-vdW-DF-optPBE.inp -84.83934531955796 OK ( 2.61 sec) argon-vdW-DF2-b86r.inp -84.62927314675834 OK ( 1.50 sec) argon-vdW-DF-cx0p.inp -42.30332492815189 OK ( 7.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-vdw-corr-2 (130 of 262) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-6-4 (156 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.94 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.82 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.89 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.48 sec) H2Om.inp -75.90112324269242 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-epr-1 (141 of 262) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/LIBTEST (157 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.39 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.84 sec) nh3-meta-ref.inp - OK ( 0.39 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.75 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.72 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.70 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.62 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.72 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.82 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.17 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.24 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.29 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.17 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.29 sec) loop.inp -0.110975214201E+01 OK ( 0.47 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.17 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.07 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 ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.05 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.22 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.46 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.26 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.23 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.72 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.80 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.65 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.69 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.71 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.65 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424980 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-4 (142 of 262) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.19 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.46 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.28 sec) silicon_cluster_4.inp -14.5520435455 OK ( 1.00 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.28 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.41 sec) al2o3.inp -0.281494799779E+03 OK ( 0.85 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.90 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.32 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.54 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.50 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.56 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.25 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.31 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.30 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.12 sec) NaCl.inp -0.754271873807E+02 OK ( 0.61 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.49 sec) water_2_TS.inp -0.0007023080 OK ( 2.81 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.33 sec) argon.inp -0.0001787063 OK ( 2.75 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.41 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.37 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.74 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.16 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 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-2021-05-14_11-30-22/tests/Fist/regtest-3 (143 of 262) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/LIBTEST/libvori (158 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346204903203 OK ( 9.85 sec) H2O_B2PLYP.inp -76.294872753305540 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-double-hybrid-1 (153 of 262) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/LIBTEST/libbqb (159 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-5-vib (160 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223401 OK ( 8.69 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401848 OK ( 3.67 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312662 OK ( 3.37 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702184 OK ( 8.04 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245486601 OK ( 2.58 sec) Li-hybrid-MCY3.inp -7.46323602712948 OK ( 11.57 sec) Ne-hybrid-MCY3.inp -128.86159937471641 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-3 (144 of 262) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-stress (161 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137045 OK ( 0.96 sec) C4H10-qmmm-gauss-1.inp -27.99615935897713 OK ( 0.56 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.75 sec) C4H10-qmmm-gauss-3.inp -16.28646466174792 OK ( 1.25 sec) C4H10-qmmm-gauss-4.inp -14.20640099562942 OK ( 1.29 sec) C4H10-qmmm-gauss-5.inp -14.20640099562943 OK ( 1.22 sec) C4H10-qmmm-gauss-6.inp -14.20640099562916 OK ( 1.35 sec) C4H10-qmmm-gauss-7.inp -14.93841856836988 OK ( 1.30 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.68 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.83 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.81 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.77 sec) sio2-qmmm-gauss-1.inp -487.25602648630138 OK ( 1.50 sec) sio2-qmmm-gauss-2.inp -487.31898448582206 OK ( 1.62 sec) sio2-qmmm-gauss-3.inp -488.02714102063817 OK ( 1.01 sec) constr.inp -28.2314151411 OK ( 3.13 sec) C4H10-qmmm-gauss-12.inp -14.20640099562917 OK ( 1.33 sec) constr_hb_mm.inp -30.72831524249527 OK ( 2.25 sec) constr_hb_qm.inp -30.55019251858204 OK ( 2.33 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-3 (146 of 262) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-1 (162 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.20 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.19 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.17 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.18 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 ( 0.20 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.19 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.18 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 ( 0.20 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-excl-R (145 of 262) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-4 (163 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.13 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.18 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 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 ( 0.13 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.17 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 ( 0.19 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-excl-G (147 of 262) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-2 (164 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.02 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.07 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868763 OK ( 6.86 sec) Ru.inp -15.9518066199 OK ( 2.70 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 3.73 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.04 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 ( 0.03 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 ( 0.23 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0620535472 OK ( 0.16 sec) slater_7.inp -2.8616551305 OK ( 1.40 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751047 OK ( 3.65 sec) C.inp -37.799871796427 OK ( 0.28 sec) C_ADMM.inp -37.758721798836 OK ( 0.25 sec) C_tpss.inp -37.801438870459 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-2 (148 of 262) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-3 (165 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463626 OK ( 10.79 sec) H2O_ADMM_MP2.inp -17.098151921337351 OK ( 14.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-4 (154 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-5 (166 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664164 OK ( 1.93 sec) c8_broy.inp -43.77621008751787 OK ( 2.41 sec) c8_broy_gop.inp -44.22132785401273 OK ( 4.25 sec) c8_broy_gapw.inp -41.31719460954739 OK ( 3.52 sec) c8_broy_gapw_gop.inp -41.82739236901055 OK ( 7.74 sec) Ne_nlcc_md.inp -70.15254024270341 OK ( 4.74 sec) c8_broy_elpa.inp -43.77621008751471 OK ( 2.35 sec) Ne_GAPW_nlcc_md.inp -70.17028025545595 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-6-4 (156 of 262) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-laplace-mp2 (167 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 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 ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.08 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 ( 0.06 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.02 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.08 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.09 sec) c_27_Sb2S3.inp - OK ( 0.09 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 ( 0.05 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 ( 0.04 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.30 sec) c_29_SC16.inp - OK ( 0.07 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 ( 0.19 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.11 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-3 (155 of 262) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-1 (168 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 4.90 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522756 OK ( 4.59 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 4.99 sec) CH4-BP-CAUCHY.inp -8.07859057522757 OK ( 4.46 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 4.89 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.53 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003345589 OK ( 5.54 sec) admm_dbcsr_thread_dist.inp -217.92581915044985 OK ( 13.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-3 (151 of 262) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rpa-cubic-scaling (169 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.09 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.10 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.49 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.24 sec) N3dye_vib_bfgs.inp 1503.825382 OK ( 3.33 sec) N3dye_vib_bfgs2.inp 1721.151836 OK ( 1.19 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.33 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.04 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.25 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.23 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-5-vib (160 of 262) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-4-3 (170 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/LIBTEST/libvori test_01.inp - OK ( 13.42 sec) test_02.inp - OK ( 20.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/LIBTEST/libvori (158 of 262) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-2 (171 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284005 OK ( 9.79 sec) H2_tz2p_lri_diag.inp -1.05776908391570 OK ( 2.85 sec) H2_tz2p_lri_ot.inp -1.10263848158178 OK ( 3.24 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.05 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.75 sec) O2_debug_ints.inp - OK ( 3.99 sec) H2O_lri_stress.inp -17.14960221355961 OK ( 2.67 sec) H2O_lri_inv_autoselect.inp -17.14529622380665 OK ( 1.18 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 1.67 sec) H2O_lri_molopt.inp -17.16069004532823 OK ( 12.21 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lrigpw (149 of 262) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-3 (172 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-3 CO.inp -113.27555193628892 OK ( 3.31 sec) CO_xastpxhh.inp -103.60211898341177 OK ( 7.90 sec) CO_xastpval.inp -113.27555193676133 OK ( 0.60 sec) CO_xastpxhh_loclist.inp -89.94440214384331 OK ( 1.49 sec) CO_xes_core1homo0.inp -112.77416154443759 OK ( 3.88 sec) CO_xes_core0.5.inp -103.51266887220309 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-3 (165 of 262) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rtp-2 (173 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679476E+00 OK ( 15.16 sec) ch3.inp 2.83902801588E+01 OK ( 6.89 sec) ch4-admm.inp -7.10694496453E+00 OK ( 13.09 sec) h2o.inp 1.26297506958E+01 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-stress (161 of 262) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-6-3 (174 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/LIBTEST/libbqb test_01.inp - OK ( 45.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/LIBTEST/libbqb (159 of 262) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-15 (175 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.20 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.06 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 ( 0.05 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.08 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.14 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.09 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.08 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.08 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.14 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.06 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 ( 0.05 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.19 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-2 (164 of 262) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-2 (176 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 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 ( 0.01 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.01 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 ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 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 ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 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 ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-5 (166 of 262) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-2 (177 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600292352021 OK ( 10.56 sec) 2H2O_dpa_2.inp -34.38595415765896 OK ( 9.68 sec) 2H2O_dpa_3.inp -34.38555818023122 OK ( 12.00 sec) 2H2O_dpa_4.inp -34.32111686319610 OK ( 8.51 sec) 2H2O_dpa_5.inp -34.38555800212153 OK ( 16.17 sec) 2H2O_dpa_6.inp -34.32111659872385 OK ( 12.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lrigpw-2 (150 of 262) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-4-2 (178 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/LIBTEST test_01.inp - OK ( 6.89 sec) test_02.inp - OK ( 1.51 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 11.61 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.13 sec) test_cp_fm_gemm_02.inp - OK ( 0.19 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.21 sec) dbcsr_types.inp - OK ( 0.22 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.35 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.32 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.26 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.31 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.31 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.57 sec) test_eri_mme_accuracy.inp - OK ( 1.65 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.97 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.72 sec) test_eri_mme_performance.inp - OK ( 3.59 sec) test_minimax.inp - OK ( 0.92 sec) test_shg_integrals_01.inp - OK ( 2.15 sec) test_shg_integrals_02.inp - OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/LIBTEST (157 of 262) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-nonscc (179 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.30 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.21 sec) c_32_Ca33Ge.inp - OK ( 0.20 sec) c_32_Ca7Ge.inp - OK ( 0.32 sec) c_32_causterite.inp - OK ( 0.19 sec) c_32_cferrite.inp - OK ( 0.71 sec) c_32_Cr23C6.inp - OK ( 0.38 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.16 sec) c_32_F3W3C.inp - OK ( 0.29 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.11 sec) c_32_fluorite.inp - OK ( 0.16 sec) c_32_Ga4Ni3.inp - OK ( 0.39 sec) c_32_hausterite.inp - OK ( 0.20 sec) c_32_Heusler.inp - OK ( 0.38 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.30 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.29 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.36 sec) c_32_Si46.inp - OK ( 0.22 sec) c_32_spinel.inp - OK ( 0.29 sec) c_32_UB12.inp - OK ( 0.26 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.17 sec) c_5_AsGa.inp - OK ( 0.02 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.06 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.11 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.51 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.04 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 ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.04 sec) c_7_PdAl.inp - OK ( 0.17 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-4 (163 of 262) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-2 (180 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483281 OK ( 8.76 sec) RI_laplace_MP2_CH3.inp -7.261764758835886 OK ( 9.49 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494380 OK ( 9.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-laplace-mp2 (167 of 262) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-4 (181 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.12 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.90 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.14 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 ( 0.04 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.20 sec) c_14_ST12.inp - OK ( 0.07 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 ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.03 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.46 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.05 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 ( 0.05 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 ( 0.08 sec) c_17_MoB.inp - OK ( 0.09 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.07 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sym-1 (168 of 262) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-5 (182 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287976 OK ( 7.08 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287975 OK ( 7.32 sec) CH3-BP-NONE.inp -7.36784986947975 OK ( 6.90 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 7.70 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702644 OK ( 6.99 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349237 OK ( 9.15 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-admm-1 (162 of 262) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-shell-pol (183 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.75 sec) HeH-cdft-newton-fd1.inp -2.432124885940938 OK ( 6.13 sec) HeH-cdft-md-newton-1-1.inp -2.438122049330909 OK ( 3.61 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477950 OK ( 4.96 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477950 OK ( 4.90 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301805 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-4-3 (170 of 262) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-stress (184 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.08 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.51 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.07 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.06 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.10 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.18 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.59 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.01 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.47 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.47 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.07 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.08 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.81 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.15 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469217 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rtp-2 (173 of 262) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hirshfeld (185 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.05 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.98 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.01 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.25 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.97 sec) ethene.inp 0.300193181240E-02 OK ( 0.31 sec) butane.inp 0.465913117368E-01 OK ( 1.06 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.53 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.36 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.39 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.33 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.32 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.25 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.27 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.29 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.33 sec) h2po4.inp -0.793833783008E+01 OK ( 0.80 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.99 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.31 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.66 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 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 ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-2 (171 of 262) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-image (186 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.42 sec) ace_ala_nme_pm6_01.inp -67.527159993647956 OK ( 1.59 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.37 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.53 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.92 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.97 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 0.85 sec) ace_ala_nme_pm6_07.inp -67.527158965446233 OK ( 1.74 sec) ace_ala_nme_pm6_08.inp -67.527158390421164 OK ( 1.32 sec) ace_ala_nme_pm6_09.inp -67.527158409048525 OK ( 1.80 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.90 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 0.95 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.97 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.30 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.39 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-2 (177 of 262) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-4 (187 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137093267 OK ( 4.99 sec) si8_lsd_broy_wc_list.inp 992.1693046329 OK ( 5.21 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824428 OK ( 5.43 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.31 sec) c8_kerker.inp -44.11857062837819 OK ( 1.33 sec) c8_pmix.inp -43.56688833744318 OK ( 1.20 sec) c8_pmix_gapw.inp -41.11266625407765 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-6-3 (174 of 262) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.71 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.56 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 6.15 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 7.85 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 10.05 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005366934 OK ( 6.91 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644225154 OK ( 5.72 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.00 sec) G0W0_OH_PBE.inp 11.80 OK ( 11.51 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.39 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 11.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gw-cubic (152 of 262) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-meta (188 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-2 (189 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.61 sec) HeH-cdft-newton-fd1backward.inp -2.80098998914283 OK ( 1.62 sec) HeH-cdft-newton-fd2.inp -2.71319731176712 OK ( 2.07 sec) HeH-cdft-newton-fd1central.inp -2.76357413911533 OK ( 2.23 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852517244939 OK ( 6.03 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516509 OK ( 1.33 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811930205 OK ( 7.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-4-2 (178 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-refine-2 (190 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.14 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.02 sec) h2-4.inp -0.71042952969308 OK ( 0.09 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.75 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.69 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.56 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.88 sec) MoS.inp -2.99616182900092 OK ( 0.32 sec) n2.inp -4.86560729572791 OK ( 0.70 sec) s2.inp -4.83731808711857 OK ( 0.27 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.45 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.95 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.69 sec) si_kp2.inp - OK ( 7.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/DFTB/regtest-nonscc (179 of 262) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-2-1 (191 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.32 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.52 sec) H+.inp 0.016349647995117 OK ( 0.47 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.31 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632464 OK ( 0.05 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 ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.28 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.96 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.35 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.28 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.20 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.93 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 6.33 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 4.14 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.26 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.23 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-3 (172 of 262) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-vdw-corr-1 (192 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 3.16 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728339 OK ( 4.63 sec) CH3-hybrid-handh-lsd.inp -39.50416074421408 OK ( 4.23 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535603 OK ( 3.98 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303252 OK ( 4.36 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 4.11 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-2 (176 of 262) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/DFTB/regtest (193 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-4 4ring1.inp -596.99320495193399 OK ( 2.21 sec) 4ring2.inp -596.99253724253413 OK ( 2.21 sec) 5ring1.inp -747.21035426293849 OK ( 2.05 sec) 5ring2.inp -747.21035426290837 OK ( 1.86 sec) 5ring3.inp -747.20965558444584 OK ( 2.03 sec) 6ring1.inp -896.90110401254969 OK ( 2.24 sec) 6ring2.inp -896.90118006227408 OK ( 2.32 sec) 6ring3.inp -896.90058084917723 OK ( 2.17 sec) 6ring4.inp -896.90057395774170 OK ( 2.01 sec) 6ring5.inp -896.90289451061608 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-4 (181 of 262) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/xTB/regtest (194 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428959701 OK ( 12.92 sec) input_shell.inp -178.836492432525006 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-shell-pol (183 of 262) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-9 (195 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.36 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.55 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.89 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.70 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 7.37 sec) o2-gapw-uks-4.inp 0.766294E+03 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-5 (182 of 262) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-gapw (196 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.29 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.44 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.36 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.08 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.13 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.11 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.11 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.33 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.55 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.11 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.33 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.69 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.81 sec) sod.inp 0.119421504330E+02 OK ( 0.23 sec) sod2.inp 0.119421504330E+02 OK ( 0.19 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.16 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.17 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.46 sec) H2O-ST_debug.inp 0.000001983577 OK ( 3.84 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.28 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.25 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.63 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.50 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-2 (180 of 262) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-4-1 (197 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/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 ( 0.36 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.37 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.27 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.38 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.37 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452896E-02 OK ( 6.20 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.50 sec) mtd_test0_cuthill.inp -0.876148634868E-02 OK ( 6.83 sec) mtd_test0_hillslow.inp -0.975271933340E-02 OK ( 7.35 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-15 (175 of 262) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-4 (198 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.39 sec) htest_2.inp -17.14603641519601 OK ( 0.36 sec) htest_3.inp -17.14603641519601 OK ( 0.57 sec) htest_4.inp -17.14603641519601 OK ( 0.47 sec) htest_5.inp -17.14603641519600 OK ( 0.40 sec) htest_6.inp -17.14603641519600 OK ( 0.72 sec) htest_7.inp -17.13771713041177 OK ( 0.47 sec) htest_8.inp -17.13771713041179 OK ( 0.58 sec) htest_9.inp -17.13771713041179 OK ( 0.80 sec) hlsd_1.inp -16.81101156813313 OK ( 0.84 sec) hlsd_2.inp -16.81101156813314 OK ( 1.19 sec) hlsd_3.inp -16.81101156813313 OK ( 0.83 sec) hlsd_4.inp -16.81101156813313 OK ( 0.78 sec) hlsd_5.inp -16.81101156813314 OK ( 1.01 sec) hlsd_6.inp -16.80070757658135 OK ( 1.02 sec) hlsd_7.inp -16.80070757658133 OK ( 1.12 sec) hlsd_8.inp -16.80070757658133 OK ( 1.30 sec) hlsd_9.inp -16.80070757658133 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hirshfeld (185 of 262) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-1 (199 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 4.26 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 4.60 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 4.24 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 7.02 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-image (186 of 262) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-chi-1 (200 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 0.26 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.40 sec) h2o_ot_lwdn_1.inp -17.09607220197872 OK ( 0.32 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.36 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.57 sec) o2_ot_chol_diis_1.inp -31.82229826058805 OK ( 0.55 sec) o2_ot_lwdn_1.inp -31.70373819277469 OK ( 0.55 sec) o2_ot_lwdn_diis_1.inp -31.81621403029271 OK ( 0.55 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.15 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.17 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.16 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.14 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125390909 OK ( 0.14 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.17 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.22 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.29 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.22 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.28 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.25 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.42 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.28 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-refine-2 (190 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-14 (201 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.17 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.08 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.14 sec) epc_1.inp -4.07357205844602 OK ( 0.25 sec) epc_2.inp -4.07355023693330 OK ( 0.08 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.17 sec) fdeb_1.inp - OK ( 1.06 sec) fdeb_2.inp - OK ( 1.02 sec) fdeb_3.inp - OK ( 0.96 sec) fdeb_4.inp - OK ( 1.24 sec) fdeb_5.inp - OK ( 0.82 sec) fdeb_6.inp - OK ( 1.18 sec) fdeb_7.inp - OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/DFTB/regtest (193 of 262) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-10 (202 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482489 OK ( 13.41 sec) H2O-02.inp -17.157097357547663 OK ( 11.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-2 (189 of 262) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-refine (203 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 22.07 sec) acid_water_meta.inp -79.84585655596860 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-meta (188 of 262) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-1 (204 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.23 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.26 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.19 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.18 sec) epc_2.inp -5.77017237051011 OK ( 0.26 sec) epc_3.inp -5.77019903377017 OK ( 0.30 sec) epc_4.inp -5.77021119370205 OK ( 0.30 sec) fdeb_1.inp - OK ( 1.18 sec) fdeb_2.inp - OK ( 1.42 sec) fdeb_3.inp - OK ( 1.20 sec) fdeb_4.inp - OK ( 1.50 sec) fdeb_5.inp - OK ( 1.17 sec) fdeb_6.inp - OK ( 1.44 sec) fdeb_7.inp - OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/xTB/regtest (194 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/SE/regtest_2 (205 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.92 sec) H2-vib_tc.inp -5.75148845 OK ( 7.12 sec) H2O-2.inp -17.14619644944912 OK ( 0.86 sec) H2O-3.inp -17.14553123442894 OK ( 0.91 sec) H2O-4.inp -17.14677584577026 OK ( 0.93 sec) ZrO.inp -62.20561057734395 OK ( 0.69 sec) Ar-12.inp -21.04251999575906 OK ( 0.89 sec) Ar-13.inp -21.12624107439710 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-2-1 (191 of 262) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-1 (206 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260900 OK ( 3.99 sec) 2gly_IT-NEB-CV.inp -1.78745287520807 OK ( 4.80 sec) 2gly_IT-NEB-CV-res.inp -1.79824935475179 OK ( 1.60 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295174381 OK ( 9.92 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84586140804385 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-4 (187 of 262) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-2 (207 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111449 OK ( 3.44 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.21 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.71 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.38 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.40 sec) dftd3src1.inp -0.02610167828267 OK ( 6.35 sec) dftd3src2.inp -0.01190472610032 OK ( 10.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dft-vdw-corr-1 (192 of 262) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.42 sec) crys_per_qmmm_anal.inp -0.03306937253913 OK ( 2.19 sec) crys_per_qmmm_spln.inp -0.03306936689210 OK ( 2.50 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.31 sec) acn-qmmm-re.inp -14.78512402428451 OK ( 0.63 sec) acn-conn-1.inp -291.88277950586536 OK ( 2.93 sec) wat_nacl.inp -16.691503876246991 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-4 (198 of 262) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-2-erf (208 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-md-lgvregion (209 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.94 sec) HeH-cdft-secant.inp -2.43380161366957 OK ( 2.97 sec) HeH-cdft-broyden-bt1.inp -2.43247404298194 OK ( 4.55 sec) HeH-cdft-broyden-bt2.inp -2.43226496743083 OK ( 4.40 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270786047563 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-4-1 (197 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-2-swave (210 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728127 OK ( 2.49 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.78 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475013 OK ( 7.57 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-gapw (196 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-8 (211 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905862 OK ( 10.22 sec) C2H4_GRRM.inp -13.92453880694717 OK ( 0.26 sec) h2o_GRRM.inp 1465.675518 OK ( 3.66 sec) C2H4_frozen_GRRM.inp -13.92453880694717 OK ( 0.29 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.43 sec) C2H4_SCINE.inp -13.13721155240760 OK ( 0.64 sec) h2o_SCINE.inp 1465.675518 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gpw-9 (195 of 262) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-2 (212 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.26 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.08 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.13 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.16 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.10 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.80 sec) argon.inp -0.211229963864E+00 OK ( 0.88 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.67 sec) water_1.inp 0.374760458659E-02 OK ( 1.22 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.12 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.11 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.15 sec) water_2.inp 0.268336530288E-02 OK ( 1.06 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-1-1 (199 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-eda (213 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.72 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.14 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.11 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.09 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.07 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.95 sec) imp_test_11.inp 0.804574647188983 OK ( 0.01 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 ( 0.03 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 ( 0.02 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 ( 0.02 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-2021-05-14_11-30-22/tests/Fist/regtest-14 (201 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-gauss (214 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 2.03 sec) water-cdft-1.inp 7.980507208154 OK ( 0.47 sec) water-cdft-2.inp 7.980507208154 OK ( 0.47 sec) water-cdft-3.inp 7.980507208154 OK ( 0.39 sec) water-cdft-4.inp 7.980507208154 OK ( 0.42 sec) water-cdft-5.inp 7.980507208154 OK ( 0.47 sec) water-cdft-6.inp 7.980507208154 OK ( 0.42 sec) water-cdft-9.inp 9.993315307080 OK ( 4.70 sec) water-cdft-7.inp 7.895327942825 OK ( 0.41 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-1 (204 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-3 (215 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.10 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.31 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.34 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 6.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-chi-1 (200 of 262) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-epr-2 (216 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.16 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.15 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.13 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.64 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.56 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.66 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.34 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.60 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.45 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.26 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.78 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.75 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-10 (202 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-1-vib (217 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.62 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.81 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.83 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.84 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.57 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.70 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.49 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.62 sec) Si_tersoff_qmmm.inp -3418.06809308968650 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/SE/regtest_2 (205 of 262) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 0.86 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 0.78 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.90 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.90 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 1.46 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 1.40 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.56 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 1.52 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.33 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-refine (203 of 262) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-all-electron (218 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-1 (219 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.52 sec) NO2-ROKS.inp -203.77833570926867 OK ( 2.91 sec) C-levelshift.inp -37.44694658478307 OK ( 1.58 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.70 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-gapw-2 (207 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FARMING/regtest-1 (220 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012381 OK ( 7.50 sec) Li.inp -7.442887463667669 OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mp2-1 (206 of 262) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FE/regtest-1 (221 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316856E-02 OK ( 3.20 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 4.48 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 4.32 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 8.01 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 3.55 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 25.06 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 7.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-stress (184 of 262) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-9 (222 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 1.47 sec) langevin_regions-2.inp -34.29678091854694 OK ( 1.47 sec) langevin_regions-3.inp -34.28350497029996 OK ( 1.46 sec) langevin_regions-4.inp -34.28727330165906 OK ( 1.42 sec) langevin_regions-5.inp -34.36743843099326 OK ( 2.05 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.89 sec) langevin_regions-7.inp -34.37404120268137 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-md-lgvregion (209 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-refine-3 (223 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058538 OK ( 11.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-eda (213 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-11 (224 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.76 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.52 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.51 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.37 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.51 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.41 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.59 sec) HeH-cdft-5.inp 0.1451730892938 OK ( 0.92 sec) HeH-cdft-6.inp 0.1451730892935 OK ( 0.94 sec) HeH-cdft-7.inp 0.1451730892935 OK ( 0.89 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.28 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-2 (212 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-as (225 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743671 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717049 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491837 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-2-swave (210 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rtp-1 (226 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.72 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.37 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-all-electron (218 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-13 (227 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/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-2021-05-14_11-30-22/tests/Fist/regtest-gauss (214 of 262) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-3 (228 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.37 sec) G87_2.inp -0.145433971013E+01 OK ( 3.44 sec) G96.inp -0.136974966200E+01 OK ( 3.29 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.12 sec) water.inp -0.217671791223E-04 OK ( 1.03 sec) water_vel.inp 0.326955141887E-03 OK ( 1.07 sec) water_2.inp 0.210987116850E-02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-8 (211 of 262) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-2 (229 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196073 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 2.02 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 1.85 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 1.98 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-2-erf (208 of 262) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-3-1 (230 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.92 sec) farming-2.inp - OK ( 0.96 sec) farming-3.inp - OK ( 0.91 sec) farming-4.inp - OK ( 0.93 sec) farming-5.inp - OK ( 0.98 sec) farming-6.inp - OK ( 0.88 sec) farming-7.inp - OK ( 0.74 sec) farming-8.inp - OK ( 0.78 sec) farming-9.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FARMING/regtest-1 (220 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mom-1 (231 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.05 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.48 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-epr-2 (216 of 262) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-1 (232 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880827 OK ( 2.04 sec) wfn_ex2.inp -636.12635360967852 OK ( 1.68 sec) wfn_ex3.inp -636.12635356503904 OK ( 2.06 sec) wfn_ex4.inp -636.12635359101012 OK ( 2.38 sec) H2O-4.inp -636.04298707898090 OK ( 3.09 sec) LiH.inp 1.04528094398E+01 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-3 (215 of 262) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-3 (233 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088569 OK ( 3.22 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 3.02 sec) H2O-hybrid-pbe0.inp -76.31995335312662 OK ( 3.40 sec) H2O-hybrid-b3lyp.inp -76.37338940401845 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hybrid-1 (219 of 262) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/optimize_input/regtest-1 (234 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.60 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.38 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-9 (222 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-spin-spin-1 (235 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.47 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.49 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232896 OK ( 0.72 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232897 OK ( 0.84 sec) h2o_ot_refine_3.inp -17.08884672065214 OK ( 0.35 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.34 sec) o2_ot_refine_3.inp -31.60858514413052 OK ( 0.48 sec) o2_ot_refine_4.inp -31.58768162895349 OK ( 0.49 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.19 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.16 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.22 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-refine-3 (223 of 262) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-properties/resp (236 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/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 ( 0.30 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.34 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 ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.36 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-11 (224 of 262) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-2 (237 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.46 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.83 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/optimize_input/regtest-1 (234 of 262) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-1 (238 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.97 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.66 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.57 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.51 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-pao-3 (233 of 262) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-field (239 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775030 OK ( 1.22 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.39 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.29 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-1 (232 of 262) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FE/regtest-3 (240 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.63 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.47 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FE/regtest-1 (221 of 262) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-optbas (241 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.64 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.79 sec) H2-rtp.inp -0.90223968349591 OK ( 0.91 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.25 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.99 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rtp-1 (226 of 262) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-linearscaling (242 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.91 sec) be.inp -14.49107600944330 OK ( 8.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-as (225 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SWARM/regtest-glbopt-1 (243 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.77 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 2.38 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.62 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575395 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-cdft-3-1 (230 of 262) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/TAMC/regtest (244 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.39 sec) 2gly_DIIS-NEB.inp -2.62726002522035 OK ( 1.38 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.79 sec) 2gly_DIIS-SD-2.inp -1.06490775790862 OK ( 1.34 sec) 2gly_DIIS-DNEB.inp -1.91989337360326 OK ( 1.64 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-2 (229 of 262) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 0.90 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.89 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.98 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.88 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 1.18 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.87 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-mom-1 (231 of 262) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-field efield.inp - OK ( 0.19 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-field (239 of 262) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS (245 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-3 (246 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.43 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.13 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SE/regtest-3-1 (238 of 262) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lsroks (247 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.55 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.42 sec) vib-mixed.inp 2160.693948 OK ( 3.41 sec) dip-mixed.inp -17.248506334913010 OK ( 0.88 sec) vib-int-mixed.inp 2284.489403 OK ( 14.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ot-1-vib (217 of 262) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-lrigpw (248 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FE/regtest-2 (249 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.51 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 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-2021-05-14_11-30-22/tests/Fist/regtest-13 (227 of 262) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.87 sec) ch4-gapw-issc-2.inp 0.1124123675279343E+01 OK ( 0.96 sec) no-gapw-issc-1.inp 0.2411285287378468E+03 OK ( 1.04 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.45 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.83 sec) he-polar-1.inp 0.136258E+02 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-spin-spin-1 (235 of 262) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-fftw (250 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.98 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.55 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-3 (228 of 262) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-libxc (251 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sto (252 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.51 sec) w3-filter.inp -51.14051793253209 OK ( 1.03 sec) w3-filter-2.inp -78.30555080313513 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-linearscaling (242 of 262) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-laplace-mp2-cubic (253 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.58 sec) CH3OH_periodic.inp 2.456029 OK ( 0.37 sec) graphite.inp -1.073313 OK ( 2.05 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.44 sec) graphite_REPEAT.inp 0.006058 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-properties/resp (236 of 262) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-4 (254 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097960 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QMMM/QS/regtest-lrigpw (248 of 262) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-trustr (255 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.07 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/ATOM/regtest-libxc (251 of 262) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nlmo (256 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985862 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-fftw (250 of 262) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lsroks O2.inp -31.43642997434283 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-lsroks (247 of 262) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-ri (257 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.90 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NEB/regtest-3 (246 of 262) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.33 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.27 sec) LJ10_mincrawl_1.inp -0.28421552E-01 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/SWARM/regtest-glbopt-1 (243 of 262) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-gal19 (258 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NNP/regtest-1 (259 of 262) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-as-1 (260 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FE/regtest-2 (249 of 262) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-spgr (261 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/TAMC/regtest dimer.inp -31.336010765902653 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/TAMC/regtest (244 of 262) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845329 OK ( 1.30 sec) opt-1.inp -.46916008E+03 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-optbas (241 of 262) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-spgr (262 of 262) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.72 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/FE/regtest-3 (240 of 262) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171484 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-gal19 (258 of 262) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sto H2O_t1.inp -75.65968909943761 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-sto (252 of 262) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.15 sec) zro_print_atoms.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/Fist/regtest-spgr (262 of 262) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS C.inp -5.33863059845550 OK ( 5.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS (245 of 262) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 9.04 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nmr-2 (237 of 262) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-spgr copper.inp 225 OK ( 1.40 sec) quartz.inp 154 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-spgr (261 of 262) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 0.83 sec) H2O-dft-ls-PROOT3.inp -17.031737715859993 OK ( 0.66 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.68 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156239 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156239 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.53 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.54 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.54 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156232 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156242 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156242 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-dm-ls-scf-4 (254 of 262) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 8.56 sec) Si-nlmos.inp 118.5296581662 OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-nlmo (256 of 262) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720167 OK ( 8.48 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944017 OK ( 8.15 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944006 OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-ri-laplace-mp2-cubic (253 of 262) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594944 OK ( 6.10 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840160969 OK ( 5.96 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268144 OK ( 3.60 sec) Cubic_RPA_CH3.inp -7.414901056475405 OK ( 7.53 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950761 OK ( 5.55 sec) RPA_kpoints_H2O.inp -17.384612021186438 OK ( 37.57 sec) RPA_kpoints_H2O_batched.inp -17.384612021323445 OK ( 71.29 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519435 OK ( 11.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-rpa-cubic-scaling (169 of 262) done in 154.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784448 OK ( 8.80 sec) FHchain-dogleg.inp -99.282984855903337 OK ( 19.52 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 3.67 sec) ice-block-diag-trustr.inp -137.557304501045166 OK ( 12.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-almo-trustr (255 of 262) done in 47.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 5.76 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.17 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 5.53 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 31.16 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 5.53 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/NNP/regtest-1 (259 of 262) done in 57.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359665 OK ( 2.68 sec) H2O-hfx-identity.inp -75.70775582875912 OK ( 2.25 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303462641 OK ( 11.50 sec) H2O-hybrid-b3lyp.inp -76.15358900493928 OK ( 0.91 sec) CH-hfx-ri-mo.inp -37.91967383839868 OK ( 0.62 sec) CH-hfx-ri-rho.inp -38.26006228327572 OK ( 12.29 sec) CH3-ADMM.inp -7.36918928538395 OK ( 4.43 sec) CH3-hfx-converged.inp -7.21317273074347 OK ( 12.90 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949191301 OK ( 23.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-hfx-ri (257 of 262) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 3.11 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.37 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 2.48 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.61 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 3.05 sec) h2_gapw_2-4.inp 10.57997133 OK ( 2.94 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 2.30 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.29 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 2.60 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.52 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 2.87 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.86 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 2.00 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.05 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 2.29 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.28 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 2.66 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.54 sec) h2o_gapw_2-2.inp -76.01197041050624 OK ( 3.06 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.05 sec) ch2_gapw_2-3.inp -38.91914381184232 OK ( 5.22 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.17 sec) ch2_gapw_pp_2-3.inp -6.51646227467140 OK ( 5.31 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.25 sec) ch2_gpw_pp_2-3.inp -6.51682932586245 OK ( 4.89 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/tests/QS/regtest-as-1 (260 of 262) done in 94.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-05-14_11-30-22 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=101.14, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=36.92400000000005, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=24.699599999999965, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.625999999999967, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.39, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.53, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3390 Total number of tests 3390 GREPME 0 0 3390 0 3390 X Summary: correct: 3390 / 3390; 17min Status: OK -------------------------------------------------------------------------- Regtest took 998.00 seconds. -------------------------------------------------------------------------- Fri May 14 11:46:59 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-05-14 11:46:59+00:00