StartDate: 2020-08-08 12:03:34+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 63b073ba010884810e76b928db0250e3da762e60 CommitTime: 2020-08-08 03:42:18 +0200 CommitAuthor: Matthias Krack CommitSubject: Fix for non-x86 toolchain elpa built Trying to pull image cp2k-toolchain-gcc8... image not found. #################### Building Image cp2k-toolchain-gcc8 #################### Dockerfile: /tools/toolchain/Dockerfile.ubuntu_nompi Build-Args: LIBINT_LMAX=4 GCC_VERSION=8 Sending build context to Docker daemon 487.9kB Step 1/11 : ARG BASE_IMAGE=ubuntu:20.04 Step 2/11 : FROM ${BASE_IMAGE} 20.04: Pulling from library/ubuntu 3ff22d22a855: Already exists e7cb79d19722: Already exists 323d0d660b6a: Already exists b7f616834fd0: Already exists Digest: sha256:5d1d5407f353843ecf8b16524bc5565aa332e9e6a1297c73a92d3e754b8a636d Status: Downloaded newer image for ubuntu:20.04 ---> 1e4467b07108 Step 3/11 : ARG GCC_VERSION=9 ---> Using cache ---> 9dcb3a493717 Step 4/11 : ARG LIBINT_LMAX=5 ---> Using cache ---> 6c627a459e4c Step 5/11 : USER root ---> Using cache ---> e472d229e4a1 Step 6/11 : RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && apt-get update -qq && apt-get install -qq --no-install-recommends autoconf autogen automake autotools-dev ca-certificates cmake g++ git less libtool make nano pkg-config python python3 unzip wget zlib1g-dev gcc-${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 ---> 31e0879aed16 Step 7/11 : RUN ln -sf gcc-${GCC_VERSION} /usr/bin/gcc && ln -sf g++-${GCC_VERSION} /usr/bin/g++ && ln -sf gfortran-${GCC_VERSION} /usr/bin/gfortran ---> Using cache ---> 98149b8c7303 Step 8/11 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 71840f050195 Step 9/11 : COPY ./scripts ./scripts ---> 868c225096f4 Step 10/11 : COPY ./install_cp2k_toolchain.sh . ---> 5e9278d588e0 Step 11/11 : RUN ./install_cp2k_toolchain.sh --mpi-mode=no --with-gcc=system --with-cmake=system --with-fftw=system --with-openblas=system --with-reflapack=system --with-gsl=system --with-hdf5=system --with-libxc=install --with-libxsmm=install --with-libint=install --libint-lmax=${LIBINT_LMAX} && rm -rf ./build ---> Running in 051e39362f0a WARNING: (./install_cp2k_toolchain.sh, line 327) 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 spfft 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. Step spfft 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 229.00 seconds. ==================== Installing LIBXC ==================== libxc-4.3.4.tar.gz: OK Checksum of libxc-4.3.4.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-4.3.4 Step libxc took 142.00 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 19.00 seconds. Step scalapack took 0.00 seconds. Step cosma took 0.00 seconds. WARNING: (./scripts/install_elpa.sh, line 26) MPI is disabled, skipping elpa installation Step ptscotch took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 0.00 seconds. Step quip took 0.00 seconds. Step plumed took 0.00 seconds. ==================== Finding gsl from system paths ==================== path to pkg-config is /usr/bin/pkg-config Step gsl took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.15.1.tar.gz: OK Checksum of spglib-1.15.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.15.1 Step spglib took 2.00 seconds. ==================== Finding hdf5 from system paths ==================== path to pkg-config is /usr/bin/pkg-config Step hdf5 took 0.00 seconds. ./scripts/install_libvdwxc.sh: line 15: [: __DONTUSE__: unary operator expected ==================== Installing libvdwxc ==================== libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 10.00 seconds. WARNING: (./scripts/install_sirius.sh, line 16) 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 051e39362f0a ---> 34dc771df84d Successfully built 34dc771df84d Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc8-arch-132:gittree-ce30ad3-buildargs-1e040eb Pushing image cp2k-toolchain-gcc8... done. Trying to pull image cp2k-gcc8... image not found. #################### Building Image cp2k-gcc8 #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc8-arch-132:gittree-ce30ad3-buildargs-1e040eb Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 34dc771df84d Step 3/9 : WORKDIR /workspace ---> Running in 62fe3373a539 Removing intermediate container 62fe3373a539 ---> 9b33bc001058 Step 4/9 : COPY ./scripts/install_basics.sh . ---> f9028d6baa0a Step 5/9 : RUN ./install_basics.sh ---> Running in c6b2e7b158ad 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 ... 20026 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.31-0ubuntu9_all.deb ... Unpacking locales (2.31-0ubuntu9) ... Setting up locales (2.31-0ubuntu9) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Generating locales (this might take a while)... Generation complete. Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. done. Cloning cp2k repository... done. Removing intermediate container c6b2e7b158ad ---> 4f24b2ad7af1 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 6cacafdb12ec Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 2f10b969a2f3 './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 2f10b969a2f3 ---> 058d3834077c Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 680a6c2fe976 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 36b83c7aa160 Removing intermediate container 36b83c7aa160 ---> de22d9b93683 Successfully built de22d9b93683 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc8-arch-132:gittree-74be47b-buildargs-9fb3d1f Pushing image cp2k-gcc8... done. #################### Running Image cp2k-gcc8 #################### ========== Fetching Git Commit ========== CommitSHA: 63b073ba010884810e76b928db0250e3da762e60 CommitTime: 2020-08-08 03:42:18 +0200 CommitAuthor: Matthias Krack CommitSubject: Fix for non-x86 toolchain elpa built ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 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 Sat Aug 8 12:32:28 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28 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: 63b073ba010884810e76b928db0250e3da762e60 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: 28f8e757d28acf2b7bf9689323fa4d2a01f62db3 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-08-08 03:42:18 +0200 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Fix for non-x86 toolchain elpa built --------------------------- 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 115596 115596 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 # 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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -std=c99 -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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.15.1/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-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/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-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 8.4.0-3ubuntu2) 8.4.0 Copyright (C) 2018 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. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 8.4.0-3ubuntu2) 8.4.0 Copyright (C) 2018 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) 2.34 Copyright (C) 2020 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 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 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 3.8.2 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc15 (Development Version) ---------------------------- 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-2020-08-08_12-32-28/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 (0x00007ffd157b6000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f11b01c7000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f11b01bc000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f11b0199000) libfftw3.so.3 => /lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f11aff93000) libfftw3_omp.so.3 => /lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f11aff8a000) libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f11addfb000) libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f11adc1a000) libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f11ad956000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f11ad807000) libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f11ad7c5000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f11ad7aa000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f11ad5b6000) /lib64/ld-linux-x86-64.so.2 (0x00007f11b40cd000) libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f11ad56c000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib 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-2020-08-08_12-32-28/test/UNIT/parallel_rng_types_unittest (1 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/UNIT/parallel_rng_types_unittest (1 of 251) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/test/UNIT/libcp2k_unittest (2 of 251) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/test/UNIT/grid_collocate_unittest (3 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-corr_dipm (4 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-gapw (5 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/UNIT/libcp2k_unittest (2 of 251) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/UNIT/grid_collocate_unittest (3 of 251) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rs-dhft (6 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sos-mp2-lr (7 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rpa-lr (8 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-lr (9 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-xastdp (10 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-negf (11 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-negf-fft (12 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-rpa-axk (13 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-rpa-rse (14 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-hirshfeld (15 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-embed (16 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pod (17 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-debug-1 (18 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-debug-2 (19 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 1.53 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.51 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.36 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.33 sec) HeH-cdft-3.inp 1.197176186628 OK ( 0.50 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-hirshfeld (15 of 251) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-debug-3 (20 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144156 OK ( 5.78 sec) H2O-srLDAlrMP2.inp -14.953293495364379 OK ( 6.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rs-dhft (6 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-diag (21 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774930 OK ( 11.01 sec) Cubic_RPA_RSE_H2.inp -1.174785704119248 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-rpa-rse (14 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-1 (22 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.33 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 16.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-corr_dipm (4 of 251) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-2 (23 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660497 OK ( 10.89 sec) H2O-sos-mp2-lr.inp -16.861066997406560 OK ( 10.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sos-mp2-lr (7 of 251) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-3 (24 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261878 OK ( 6.66 sec) H2O-mp2-gpw-lr.inp -16.964068900722360 OK ( 4.52 sec) H2O-ri-mp2-lr.inp -16.861821881784437 OK ( 7.20 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031778 OK ( 14.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-lr (9 of 251) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-4 (25 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621271 OK ( 7.89 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017367 OK ( 4.84 sec) H2O-rpa-axk-lr.inp -16.840956522841349 OK ( 15.39 sec) H2O-rpa-cubic-lr.inp -16.867724875642576 OK ( 8.36 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752571 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rpa-lr (8 of 251) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-5 (26 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-negf li_chain.inp - OK ( 43.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-negf (11 of 251) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-strong (27 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 50.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-negf-fft (12 of 251) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-5 (28 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.48 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.50 sec) H2O-32-xtb-ls-3.inp -92.315985244652197 OK ( 0.65 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.73 sec) H2O-32-xtb-ls-5.inp -92.315984900840078 OK ( 0.70 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.68 sec) H2O-32-xtb-ls-7.inp -92.315984880279260 OK ( 0.69 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.80 sec) H2O-xtb-tc2-1.inp -92.315984177511339 OK ( 0.73 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.77 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.42 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.50 sec) h2o_vib.inp 1465.675518 OK ( 3.40 sec) tmol.inp -41.908538858132424 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-4 (25 of 251) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Pimd/regtest-1 (29 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411404858 OK ( 28.05 sec) RPA_AXK_H2O_svd.inp -17.230359328506900 OK ( 26.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-rpa-axk (13 of 251) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Pimd/regtest-2 (30 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.77 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 2.92 sec) H2O-field.inp - OK ( 7.11 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.84 sec) HF-field.inp -5.62817044142137 OK ( 1.69 sec) HF-field-gopt.inp -5.66007154714130 OK ( 0.64 sec) HF-field-debug.inp - OK ( 9.41 sec) HF-dfilter-debug.inp - OK ( 5.28 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.13 sec) HF-dfield.inp -5.66099020966660 OK ( 0.91 sec) HF-dfield-debug.inp - OK ( 5.75 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.31 sec) HF-loc-field-gopt.inp -5.66976248337611 OK ( 1.28 sec) HF-loc-field-debug.inp - OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-2 (23 of 251) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-grad (31 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 32.82 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 33.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-debug-3 (20 of 251) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kp-2 (32 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 0.85 sec) He2H-cdft-state-1a.inp 1.594524947119 OK ( 1.72 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 3.32 sec) He2H-cdft-state-2a.inp 1.994632273666 OK ( 3.20 sec) He2H-cdft-state-2b.inp 1.852668458848 OK ( 1.49 sec) He2H-mixed-cdft-1.inp -6.84813719562740 OK ( 1.32 sec) He2H-mixed-cdft-2.inp -7.90368523888216 OK ( 1.24 sec) He2H-mixed-cdft-3.inp -5.78009324692091 OK ( 1.23 sec) He2H-mixed-cdft-4.inp -6.73674733782577 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-5 (28 of 251) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-2 (33 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.22 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.92 sec) h2o_emd.inp -5.76683221354592 OK ( 2.83 sec) si8_wan.inp -14.36403406802527 OK ( 1.97 sec) si_kp.inp -14.75266668155264 OK ( 4.08 sec) tmol.inp -41.90853885813244 OK ( 0.71 sec) ch2o.inp -7.84456570305608 OK ( 0.20 sec) ch2o_print.inp -7.84456570305608 OK ( 0.29 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.30 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.76 sec) ch2o_loc.inp -13.55045387785722 OK ( 1.27 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.90 sec) si_print.inp -14.75266668154365 OK ( 4.03 sec) si_band.inp -14.75266668154365 OK ( 2.67 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.29 sec) graphite-stm.inp -7.91352193418836 OK ( 16.72 sec) si_dos.inp -14.75266668154365 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-3 (24 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt-2 (34 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716526 OK ( 9.91 sec) bn.inp -50.599959228811827 OK ( 14.48 sec) BNH2-sheet.inp -13.641848377424138 OK ( 20.16 sec) FH-chain.strong.inp -98.638850796748201 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-strong (27 of 251) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt-3 (35 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 8.78 sec) h2o_polar.inp 0.164538039002E+02 OK ( 12.11 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.14 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 8.92 sec) h2o_gga.inp 0.163373158129E+02 OK ( 26.80 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 28.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-debug-1 (18 of 251) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-p-efield (36 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.12 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.35 sec) ch2o_lsd.inp -7.19650182424156 OK ( 1.58 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.75 sec) tmol.inp -41.90853885813244 OK ( 0.65 sec) h2.inp -1.03458111733093 OK ( 0.33 sec) h2_kab.inp -0.99816595710836 OK ( 0.32 sec) h2o-md.inp -185.14802701162751 OK ( 12.45 sec) h2o_str.inp -5.76547341028039 OK ( 3.91 sec) h2o-atprop.inp -185.16704903779583 OK ( 13.10 sec) h2o-atprop0.inp -187.45499307089042 OK ( 2.29 sec) si_geo.inp -14.55678348978412 OK ( 3.21 sec) si_kp.inp -14.75431646565681 OK ( 32.74 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-1 (22 of 251) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-stress (37 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846776 OK ( 1.99 sec) He2-cdft-diag-1.inp -4.526329437291768 OK ( 2.43 sec) He2-cdft-diag-2.inp -4.526329530761115 OK ( 2.09 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 1.54 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.68 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 1.57 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 1.54 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 1.45 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 1.53 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112377191 OK ( 2.06 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417527301 OK ( 2.31 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790133529 OK ( 1.70 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521734 OK ( 12.87 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335493600 OK ( 11.81 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075432918 OK ( 15.99 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176884 OK ( 13.62 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401369 OK ( 8.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-diag (21 of 251) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-rpa (38 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 12.14 sec) hellium-pbe-4A.inp -4.96152027219905 OK ( 24.87 sec) hellium-pbe-5A.inp -4.96149931113487 OK ( 18.29 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 14.60 sec) furane-pbe-4A.inp -80.83277823390868 OK ( 38.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pod (17 of 251) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kg (39 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918434 OK ( 6.93 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918434 OK ( 8.26 sec) CH3-BP-CAUCHY.inp -7.34857884918435 OK ( 8.35 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959326 OK ( 5.82 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 10.94 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 3.00 sec) O2-triplet-ADMMS.inp -31.32005439231965 OK ( 23.26 sec) MD-1.inp -8.05212222523912 OK ( 20.05 sec) H2-geo-ALL.inp -1.15560300364649 OK ( 12.83 sec) MD-2-ALL.inp -8.05318571796040 OK ( 15.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-gapw (5 of 251) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ec (40 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.45 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.61 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.04 sec) H2O-B3LYP-full-restart.inp - OK ( 1.44 sec) CO-PBE0.inp 519.471902 OK ( 6.19 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 15.90 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.05 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 5.89 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.35 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 4.21 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 4.77 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 21.54 sec) CH3-PBE-uks.inp 265.243341 OK ( 23.33 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.45 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-xastdp (10 of 251) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-4 (41 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331207193E+02 OK ( 31.35 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 32.53 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 14.86 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 40.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-debug-2 (19 of 251) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-8 (42 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 10.88 sec) ch2o_t2.inp 0.241502E+00 OK ( 15.80 sec) ch2o_t3.inp 0.182932E+00 OK ( 8.19 sec) ch2o_t4.inp 0.241502E+00 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt-3 (35 of 251) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-2-3 (43 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 33.09 sec) ice.inp -46.31849039724642 OK ( 10.89 sec) ice2.inp -46.30633640910418 OK ( 31.16 sec) Ru_geo.inp -7.01246011344095 OK ( 19.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/xTB/regtest-5 (26 of 251) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sccs-3 (44 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545759E-01 OK ( 5.41 sec) H2O_stress_numdiag_mme.inp 7.69447587E-02 OK ( 9.33 sec) H2_stress_num.inp -3.92969740E+00 OK ( 16.83 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 10.88 sec) CH3_stress_an.inp 1.66383000E+01 OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-stress (37 of 251) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-5 (45 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 10.41 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110326 OK ( 13.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sccs-3 (44 of 251) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx (46 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159456491 OK ( 13.68 sec) H2O_grad_gpw.inp -16.990049962801500 OK ( 12.27 sec) H2_H2_no_freeHFX.inp -2.307711033963769 OK ( 7.88 sec) O2_dyn.inp -31.519148246528523 OK ( 7.93 sec) O2_dyn_mme.inp 0.50585576 OK ( 13.65 sec) CH_dyn_screen.inp -5.700371246945256 OK ( 11.16 sec) MOM_MP2_geoopt.inp -13.969021677010174 OK ( 11.45 sec) H2O_MD_mme.inp -17.056807611793548 OK ( 17.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-grad (31 of 251) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-2 (47 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379991 OK ( 1.25 sec) H2O-sl.inp -16.68704759379985 OK ( 1.67 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 1.20 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 1.80 sec) H2O-lsd-c_ic.inp -16.68704759379991 OK ( 1.28 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-2 (47 of 251) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-7-1 (48 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kg H2_MD.inp -3.154885216431388 OK ( 10.61 sec) H2_MD-2.inp -3.154887161574504 OK ( 8.40 sec) H2_MD-3.inp -2.128219668106005 OK ( 5.52 sec) H2-libxc.inp -3.045353063882919 OK ( 0.57 sec) H2-libxc-ot.inp -3.045353063674082 OK ( 2.07 sec) H2-libxc-diag.inp -3.045353063886825 OK ( 1.12 sec) geo-phase-1.inp -2.229628863334074 OK ( 13.56 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715087444321 OK ( 0.76 sec) H2_KG-2.inp -3.226998660534496 OK ( 2.98 sec) H2_H2O-xcLC.inp -18.143825548681040 OK ( 1.09 sec) H2_H2O-xcLLP.inp -18.143534965542102 OK ( 1.05 sec) H2_H2O-xcPW86.inp -18.143043341041889 OK ( 1.14 sec) H2_H2O-xcPW91.inp -18.142668217740248 OK ( 1.23 sec) H2_H2O-xcT92.inp -18.143724635395152 OK ( 1.17 sec) H2_H2O_ks.inp -18.130229623675437 OK ( 3.07 sec) H2_H2O_lsks.inp -18.130225855669227 OK ( 2.33 sec) H2-none.inp -3.359679550933278 OK ( 1.50 sec) H2_H2O-vdW.inp -18.149003391709410 OK ( 1.16 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.92 sec) H2_H2O-kglri.inp -18.315743002078928 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kg (39 of 251) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mom-2 (49 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385549905 OK ( 13.13 sec) H2O_H2_pbe_mp2.inp -18.317851247005237 OK ( 19.67 sec) H2O_H2_pbe_rpa_restart.inp -18.361085684018299 OK ( 7.28 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805933435 OK ( 53.39 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711870 OK ( 6.93 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558143 OK ( 6.72 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 12.08 sec) H2O_H2_pbe_grid.inp -18.324624975505053 OK ( 13.76 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387243 OK ( 5.72 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378163 OK ( 5.80 sec) H_H_given_embed.inp -0.490806789474779 OK ( 2.22 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765277 OK ( 21.06 sec) H2O_H2_pbe_FAB.inp -18.382658543409971 OK ( 17.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-embed (16 of 251) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gw (50 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375795 OK ( 8.29 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243664 OK ( 7.28 sec) RI_RPA_CH3.inp -7.415612316027771 OK ( 10.15 sec) RI_RPA_H2O_SYRK.inp -17.145691221375795 OK ( 8.51 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 3.30 sec) RI_RPA_H2O_minimax.inp -17.145691263470997 OK ( 8.19 sec) RI_RPA_H2O_PBE0.inp -17.122863632433301 OK ( 9.48 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055358 OK ( 11.11 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743831 OK ( 3.78 sec) RI_RPA_H2O_svd.inp -17.145632690184595 OK ( 8.05 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845483 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-rpa (38 of 251) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rel (51 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153565 OK ( 1.34 sec) H2_H2O_ec.inp -18.464108628179289 OK ( 2.59 sec) H2_H2O_ecprim.inp -18.407102543305836 OK ( 2.08 sec) 2H2O_ecmao.inp -34.083890171069811 OK ( 9.67 sec) 2H2O_ecmao2.inp -34.502458683393805 OK ( 54.11 sec) H2O_ec.inp -17.262953794247291 OK ( 1.73 sec) HF_ec_dipole.inp -24.891706036835377 OK ( 5.04 sec) HF_ec_field.inp -24.890870603139508 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ec (40 of 251) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-qps (52 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 20.66 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 19.28 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 30.65 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 21.22 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 22.19 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 18.14 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 13.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt-2 (34 of 251) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sccs-1 (53 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860624 OK ( 2.06 sec) H2O-field-gopt-lsd.inp -16.84348812829903 OK ( 3.83 sec) H2O-field.inp -15.90320150373299 OK ( 0.63 sec) H2O-field-lsd.inp -15.92914916395197 OK ( 0.94 sec) HF-field.inp -24.70767796237125 OK ( 5.10 sec) HF-field-gopt.inp -24.70292863028921 OK ( 13.80 sec) HF-field-debug.inp - OK ( 24.67 sec) HF-dfilter-debug.inp - OK ( 12.46 sec) HF-dfield-gopt.inp -24.70417205608749 OK ( 9.59 sec) HF-dfield.inp -24.70404339826444 OK ( 4.60 sec) HF-dfield-debug.inp - OK ( 20.25 sec) HF-loc-field.inp -24.70412191165779 OK ( 5.08 sec) HF-loc-field-gopt.inp -24.72100063320922 OK ( 15.06 sec) HF-loc-field-debug.inp - OK ( 11.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-p-efield (36 of 251) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kp-1 (54 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328096 OK ( 1.55 sec) H2O_pao_exp.inp -17.202700832967214 OK ( 7.61 sec) H2O_pao_fock.inp -17.202700809207581 OK ( 17.67 sec) H2O_pao_rotinv.inp -17.202692125265081 OK ( 40.49 sec) H2O_pao_eq_prim.inp -17.202700829853736 OK ( 0.73 sec) H2O_pao_gth.inp -17.202684748186652 OK ( 17.20 sec) H2O_pao_exp_cluster.inp -17.202700830166112 OK ( 0.80 sec) H2O_pao_exp_cluster_sp.inp -17.202698918720134 OK ( 0.69 sec) H2O_pao_exp_sp.inp -17.202700462586645 OK ( 0.68 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 16.42 sec) H2O_pao_exp_hybrid.inp -17.202700830086048 OK ( 3.00 sec) H2O_pao_fock_hybrid.inp -17.202700806800454 OK ( 5.26 sec) H2O_pao_rotinv_hybrid.inp -17.202694081301658 OK ( 13.64 sec) H2O_pao_gth_hybrid.inp -17.202681595946515 OK ( 1.96 sec) H2O_ref2.inp -17.202822380855658 OK ( 1.39 sec) H2O_pao_rotinv_restart.inp -17.202811345534716 OK ( 1.25 sec) H2O_pao_check_grad.inp - OK ( 8.56 sec) H2O_pao_mixing.inp -17.204697953018321 OK ( 10.87 sec) H2O_pao_minimal.inp -17.140031230470615 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-2 (33 of 251) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kp-3 (55 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408545 OK ( 10.99 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606964 OK ( 12.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sccs-1 (53 of 251) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-slab (56 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.88 sec) hcn_ts_r.inp 0.0841824077 OK ( 3.59 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.35 sec) hcn_ts_fix_e.inp -0.0641024954 OK ( 7.31 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.43 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.25 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.21 sec) hcn_md.inp -16.50121471895405 OK ( 4.92 sec) hcn_meta_coord.inp -16.65113632013800 OK ( 5.28 sec) hcn_meta_chaincoord.inp -16.64019903493683 OK ( 5.55 sec) hcn_meta_chaincoord_kind.inp -16.64019903493728 OK ( 5.36 sec) H2O_meta_pop.inp -17.15519747623329 OK ( 4.98 sec) H2O_meta_langevin.inp -17.16840564034387 OK ( 6.47 sec) Au13ico_mtd.inp -433.32355790139218 OK ( 14.24 sec) Au12_rmsd_AB_mtd.inp -397.79481882170563 OK ( 9.96 sec) Au12_rmsd_A_mtd.inp -397.77606915973109 OK ( 9.76 sec) H2O-tpss_lsd.inp -34.34058398103669 OK ( 5.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-2-3 (43 of 251) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-pseudo (57 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564004 OK ( 4.34 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855205 OK ( 5.17 sec) evGW_H2O_PBE.inp -17.052437673865811 OK ( 4.83 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859584893 OK ( 7.29 sec) evGW_OH_PBE.inp -16.414920515682848 OK ( 8.60 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185067430 OK ( 4.52 sec) G0W0_H2O_PBE_periodic.inp -17.144843116440541 OK ( 9.14 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.35 sec) evGW_OH_PBE_svd.inp -16.452864482289737 OK ( 7.62 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671269664 OK ( 4.05 sec) scGW0_H2O_PBE.inp -17.118441200805208 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gw (50 of 251) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/DFTB/regtest-scc (58 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.51 sec) si8_broy_stm.inp -30.92831595126401 OK ( 4.71 sec) si8_broy_wc.inp 1902.3468699021 OK ( 3.06 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 3.25 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.52 sec) si8_broy_dav_t300.inp -30.97124289410391 OK ( 4.68 sec) si8_broy_dav_t300_r.inp -31.06536104796806 OK ( 6.46 sec) si8_broy_dav_t5000_r.inp -31.15851463878574 OK ( 4.55 sec) si8_broy_dav_t300_lsd.inp -30.97300207097174 OK ( 8.43 sec) si8_broy_std_md.inp -31.06548770703486 OK ( 10.14 sec) si8_broy_dav_md.inp -31.07283550686889 OK ( 10.60 sec) si8_broy_davsparse_md.inp -31.06607603274058 OK ( 9.61 sec) si8_broy_ch.inp -30.95911274385518 OK ( 8.59 sec) mao_1.inp -34.30168601758688 OK ( 9.14 sec) mao_2.inp -34.30168601758688 OK ( 9.38 sec) mao_3.inp -34.30168601758687 OK ( 9.48 sec) mao_4.inp -16.76483187199715 OK ( 9.49 sec) mao_5.inp -17.15424637321074 OK ( 2.88 sec) local_energy.inp -34.30165995965531 OK ( 3.57 sec) local_stress.inp -31.06560242697218 OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-8 (42 of 251) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/DFTB/regtest-scc-2 (59 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kp-3 cc1.inp -45.38964266770509 OK ( 35.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kp-3 (55 of 251) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-3 (60 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 0.91 sec) H2O-6.inp -17.14603641519600 OK ( 0.61 sec) H2-geo-1.inp -0.58531808516992 OK ( 0.71 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.39 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.08 sec) H2-geo-4.inp -1.09108573600832 OK ( 5.30 sec) H2-geo-5.inp -1.15154865139814 OK ( 11.80 sec) Cu.inp -64.51883502594852 OK ( 1.04 sec) H2O-debug-1.inp -8.12084591824421 OK ( 2.24 sec) H2O-debug-2.inp -16.00183627257293 OK ( 1.14 sec) H2O-debug-3.inp -15.74262975093193 OK ( 0.73 sec) H2O-debug-4.inp -15.74262975093193 OK ( 0.87 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 4.95 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 10.56 sec) H2O-debug-7.inp -34.01122049555115 OK ( 8.74 sec) C2H4-meta.inp -14.34735860769572 OK ( 1.03 sec) test-pdb.inp -115.77996962552346 OK ( 2.55 sec) H2O+SC.inp - OK ( 1.59 sec) spin_restraint.inp -4.63868802467661 OK ( 2.19 sec) H2O-meta_g.inp -17.16168353866057 OK ( 4.00 sec) H2O-meta_hydro.inp -77.65379785769230 OK ( 3.97 sec) H2O-7.inp -17.14737299451046 OK ( 1.46 sec) H2O_wavelet_free.inp -16.59417144640912 OK ( 1.33 sec) H2O_wavelet_free2.inp -16.58217277110848 OK ( 1.26 sec) H2O_wavelet_XZ.inp -16.58705134722980 OK ( 1.15 sec) NO2-EFG-1.inp 0.2895206349767570E+00 OK ( 0.91 sec) H2O-8.inp -16.99998002341539 OK ( 1.00 sec) H2O-9.inp -17.16151288983760 OK ( 4.78 sec) H.inp -0.40345508311902 OK ( 0.75 sec) basis_none_1.inp -17.10569678759891 OK ( 11.38 sec) basis_none_2.inp -17.11076726695876 OK ( 9.32 sec) cell-1.inp -21.0495583581 OK ( 0.77 sec) cell-2.inp -21.0496558677 OK ( 0.74 sec) He3_multi_ddapc.inp -7.33496693782600 OK ( 1.18 sec) N.inp -9.66927782045849 OK ( 0.58 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.55 sec) h2o-otdiag.inp -17.09951347030405 OK ( 2.03 sec) h2o-diag.inp -16.10105776251690 OK ( 0.36 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.80 sec) h2o-otdiag-lsd.inp -12.43939517338362 OK ( 2.18 sec) H2O-extpot.inp -17.140002715569441 OK ( 5.70 sec) H-extpot.inp 0.367583149161542 OK ( 2.19 sec) H2O-analytic_vee.inp -17.165089831920696 OK ( 7.71 sec) H2O-read_cube.inp -17.165069594407253 OK ( 2.43 sec) 2H2O_meta_welltemp.inp -34.16302155139715 OK ( 2.48 sec) ND3_meta_welltemp.inp -11.80921591725155 OK ( 1.25 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-4 (41 of 251) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot (61 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650720 OK ( 4.40 sec) si8_kerker.inp -31.15224294859121 OK ( 4.48 sec) si8_pulay.inp -31.16058546019712 OK ( 4.22 sec) si8_broy.inp -31.14863007620938 OK ( 4.13 sec) si8_pulay_md.inp -31.16148751713623 OK ( 15.80 sec) si8_pulay_skip.inp -31.16145405092696 OK ( 7.98 sec) si8_pulay_reduce.inp -31.16058546019678 OK ( 4.43 sec) si8_pulay_restore.inp -31.16058546019706 OK ( 4.32 sec) si8_pulay_inverse.inp -31.16058546019677 OK ( 4.29 sec) si8_pulay_inv_dbcsr.inp -31.16058546019492 OK ( 4.25 sec) si8_pulay_off.inp -33.01431207828092 OK ( 4.53 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986726 OK ( 4.20 sec) si8_pulay_mocubes.inp -31.16058546019675 OK ( 4.09 sec) si7c_kerker_test4.inp -32.89092890929144 OK ( 4.86 sec) si7c_kerker_test4_nopmix.inp -32.96309487122829 OK ( 4.75 sec) si7c_pulay_gapw.inp -32.83710556026517 OK ( 6.75 sec) si7c_broy_gapw.inp -32.76991775845807 OK ( 7.18 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208423 OK ( 8.91 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739007 OK ( 1.67 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873961 OK ( 8.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-5 (45 of 251) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-1 (62 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rel h2o-1.inp -75.93975427735458 OK ( 5.01 sec) h2o-2.inp -75.93978939363755 OK ( 4.73 sec) h2o-3.inp -75.94409355251804 OK ( 16.03 sec) h2o-4.inp -75.95928403955904 OK ( 15.98 sec) h2o-5.inp -75.51398967137213 OK ( 14.79 sec) Hg_rel.inp -19596.66535619166461 OK ( 26.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rel (51 of 251) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-2-1 (63 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499793 OK ( 15.02 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 15.33 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146384 OK ( 19.43 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349953 OK ( 24.53 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153635 OK ( 21.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mom-2 (49 of 251) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rtp-3 (64 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.83 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.83 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.05 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.65 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.85 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.98 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.14 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.21 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.14 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.34 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.33 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.83 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.81 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.81 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.84 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.96 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.02 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.18 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.06 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.04 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.26 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.08 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.90 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.83 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.00 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.10 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.84 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.02 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.10 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.21 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.19 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.15 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.02 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.21 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.15 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.12 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.96 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.68 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.43 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.34 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.08 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.26 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.08 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137600 OK ( 2.08 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.07 sec) UO2-4x4x4-autofit.inp -948.240950200341103 OK ( 1.25 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.16 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.35 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.16 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-7-1 (48 of 251) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-vdw-corr-3 (65 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089173 OK ( 1.93 sec) H2O-hfx-2.inp -75.88215405089171 OK ( 1.96 sec) H2O-hfx-3.inp -75.90339016479474 OK ( 1.95 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.76 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.09 sec) H2O_pw.inp -3.7204188635 OK ( 3.36 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.41 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.81 sec) 4H2O-disk.inp -301.75610704463827 OK ( 6.45 sec) 4H2O-mix-disk-ram.inp -301.75610704463963 OK ( 6.44 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463719 OK ( 15.89 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.00 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.30 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.86 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 2.08 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.12 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 4.85 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.21 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.97 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx (46 of 251) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-opt (66 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589270 OK ( 8.66 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083132231 OK ( 29.82 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.53 sec) H2O-ADMMS.inp -16.85334183947314 OK ( 3.30 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 25.17 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257222 OK ( 32.58 sec) O2-triplett-ADMMS.inp -31.21968910678198 OK ( 5.61 sec) H2O-ADMMS-OPTX.inp -16.85655784132823 OK ( 3.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-qps (52 of 251) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-block (67 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 49.36 sec) Ar_2.inp -1055.79170847234172 OK ( 3.28 sec) Ar_3.inp -1055.30526447111220 OK ( 3.19 sec) Al_1_4.inp -8.27931596226230 OK ( 27.07 sec) H_sym.inp - OK ( 2.81 sec) cc1.inp -45.64761389790401 OK ( 31.11 sec) cc2.inp -46.03625569798451 OK ( 31.38 sec) C_bs.inp -11.26359819446578 OK ( 5.35 sec) C_band1.inp -45.08915810850809 OK ( 10.48 sec) C_band2.inp -45.08915810850809 OK ( 10.53 sec) C_band3.inp -45.08903830921160 OK ( 13.56 sec) ccn1.inp 12.8455 OK ( 9.12 sec) ccn2.inp 12.8456 OK ( 15.51 sec) ccn3.inp 3.7586 OK ( 5.43 sec) ccn4.inp 3.7586 OK ( 9.50 sec) cc2_lri.inp -55.63725190494206 OK ( 18.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kp-2 (32 of 251) done in 252.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ls-rtp (68 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 48.26 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 48.61 sec) w512_pint_nose.inp 9.5780711530209803 OK ( 2.35 sec) w512_pint_gle.inp -3.5646497002021449 OK ( 3.24 sec) w512_pint_pile.inp 3.1079980573537203 OK ( 5.17 sec) w512_pint_piglet.inp 218.99114652708772 OK ( 34.19 sec) w512_pint_qtb_fp0.inp 3.1097152626528191 OK ( 5.40 sec) w512_pint_qtb_fp1.inp 3.1102704018032794 OK ( 5.80 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050904 OK ( 6.71 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.53 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.78 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.34 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.01 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 29.23 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 29.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Pimd/regtest-2 (30 of 251) done in 289.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/SE/regtest-force-mixing (69 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672731 OK ( 27.74 sec) H2plus2_implicit_md.inp -0.480570779548452 OK ( 19.31 sec) Hplus_dbl_cstr_md.inp -0.240556884154156 OK ( 10.50 sec) H2O_dbl_cstr_otcg.inp -17.21985837789022 OK ( 12.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-2-1 (63 of 251) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-xc (70 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.64 sec) NO2_lsd.inp -41.80953286582696 OK ( 1.79 sec) Ar-2.inp -21.04944231395058 OK ( 0.67 sec) Ar-3.inp -21.04610871679242 OK ( 0.51 sec) H2O_tddfpt.inp - OK ( 3.18 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 6.45 sec) Ar-4.inp -21.02354170107191 OK ( 1.14 sec) Ar-5.inp -20.99356122928004 OK ( 0.52 sec) pyridine.inp -57.88808976772812 OK ( 1.41 sec) Ar-12.inp -20.98454527375586 OK ( 0.15 sec) Ar-6.inp -63.10192148105367 OK ( 0.34 sec) Ar-7.inp -63.10192148105187 OK ( 0.39 sec) Ar-8.inp -63.10192148105187 OK ( 0.37 sec) Ar-9.inp -63.29915444324210 OK ( 0.70 sec) Ar-10.inp -63.29916456439324 OK ( 0.56 sec) Ar-11.inp -63.29916456439325 OK ( 0.56 sec) Ar-13.inp -21.19887770475345 OK ( 1.36 sec) K2.inp -0.37652979317666 OK ( 1.23 sec) H2.inp -1.06345574964567 OK ( 0.32 sec) H2O-geoopt.inp -17.15265559026892 OK ( 1.46 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.53 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.55 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.45 sec) H2-inpp.inp - OK ( 0.36 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.45 sec) core_pp_1.inp -17.06757316686474 OK ( 0.28 sec) core_pp_2.inp -16.52445511182576 OK ( 0.40 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.54 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.37 sec) H2O-none.inp -17.64549062000267 OK ( 0.34 sec) H2O-noheader.inp -17.64549062000267 OK ( 0.27 sec) h4.t1.inp -2.09271001057907 OK ( 0.38 sec) h4.t2.inp -1.16908577343929 OK ( 0.48 sec) h4.t3.inp -2.02728809228922 OK ( 0.45 sec) h4.t4.inp 2.20545334174385 OK ( 0.47 sec) h4.t5.inp -2.09271001057907 OK ( 0.34 sec) h2.t1.inp -1.13667556232085 OK ( 4.22 sec) h2.t2.inp -1.13667556232085 OK ( 3.90 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 16.14 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.69 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.62 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.69 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.70 sec) Ne_debug.inp -34.33457110264325 OK ( 2.59 sec) ghost_md.inp 0.00000000000000 OK ( 1.88 sec) hf.inp -19.51410572396580 OK ( 0.25 sec) He_PBE.inp -1.14398524502663 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-1 (62 of 251) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-wfn-fitting (71 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.57 sec) H+.TI.inp 0.01842623370778 OK ( 0.72 sec) He2H-.inp -0.64219584509855 OK ( 0.50 sec) H+-bloechl.inp 0.01842328533373 OK ( 0.41 sec) He2H-bloechl-md.inp -0.53855807719262 OK ( 0.66 sec) He2H-bloechl.inp -0.33998448719794 OK ( 0.36 sec) H2O-bloechl.inp -17.15579833528839 OK ( 2.35 sec) H2O-bloechl-Spl.inp -17.15578542650907 OK ( 2.45 sec) H2O-bloechl-restraint.inp -17.14839328267375 OK ( 2.94 sec) CN.inp 0.751382 OK ( 0.43 sec) rsgrid-dist-1.inp -1.71460241037699 OK ( 2.58 sec) 2H2O_bsse.inp -0.000221 OK ( 1.36 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.99 sec) 3H2O_bsse.inp -1.271011 OK ( 3.06 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.63 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.56 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 1.14 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.67 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.28 sec) H2O-ref-2.inp -17.14023455845740 OK ( 1.01 sec) H2O-ata.inp -17.14619644944913 OK ( 0.80 sec) CN-lowdin.inp 1.000000 OK ( 0.44 sec) H-ROKS.inp -0.47437344093798 OK ( 0.60 sec) N-ROKS.inp -9.72861898224370 OK ( 0.85 sec) O2-ROKS.inp -31.86289250218325 OK ( 2.62 sec) H+solv1.inp -0.10460403923663 OK ( 1.78 sec) H2O-solv.inp -14.76967241543546 OK ( 2.10 sec) H2O-solv2.inp -14.76967241543546 OK ( 2.15 sec) H2O-xc_none.inp -13.34544293762802 OK ( 1.42 sec) dynamics.inp -15.53408184300013 OK ( 0.38 sec) CH3OH.inp - OK ( 0.52 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 2.67 sec) rsgrid-dist-3.inp -16.47649111001137 OK ( 2.17 sec) dynamics-2.inp -17.19699427513620 OK ( 1.81 sec) ghost_overlap.inp -17.10554013359491 OK ( 1.69 sec) ghost_overlap_vdw.inp -17.10561530430221 OK ( 1.66 sec) NO2-mulliken.inp 1.000000 OK ( 2.07 sec) NO2-lowdin.inp 1.000000 OK ( 2.10 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.63 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 5.23 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577856 OK ( 11.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-3 (60 of 251) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt (72 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.37 sec) C2H4.inp -13.40449179131761 OK ( 1.86 sec) He2_ddapc_constraint.inp -5.12409717641095 OK ( 2.22 sec) He2_ddapc_constraint-2.inp -45.93901731946347 OK ( 2.17 sec) He2_ddapc_constraint-3.inp -6.83736408089700 OK ( 2.65 sec) He2_none.inp -5.14307655580281 OK ( 1.22 sec) He2_none_full_all.inp -5.14633419449032 OK ( 2.25 sec) He2_none_full_single.inp -5.14635296460537 OK ( 2.28 sec) He2_none_full_inverse.inp -5.14635321449984 OK ( 2.32 sec) He2_lumos.inp - OK ( 6.46 sec) H2O-geo-ot-evals.inp -16.79779859561353 OK ( 0.86 sec) H2O-geo-ot-mols.inp -33.56384349082471 OK ( 1.82 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 3.51 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 3.12 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.22 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 5.22 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 4.37 sec) H2O-geo-ot-lumo-all.inp -17.08951226957503 OK ( 3.78 sec) sic_ddapc_rt.inp -13.49756236387163 OK ( 1.21 sec) He2_ddapc_constraint-4.inp -5.11306984458346 OK ( 2.14 sec) H2-BECKE-MD.inp -1.22343353229861 OK ( 11.46 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.82 sec) sic_energy.inp -16.68885651353233 OK ( 0.57 sec) C2H4-elf.inp -13.40989428421622 OK ( 1.38 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.20 sec) He_a_xz.inp -2.79892418663775 OK ( 0.21 sec) He_a_yz.inp -2.79892418663775 OK ( 0.21 sec) He_a_xy.inp -2.79892418663775 OK ( 0.26 sec) He_a_x.inp -2.79892988624896 OK ( 0.24 sec) He_a_y.inp -2.79892988624896 OK ( 0.23 sec) He_a_z.inp -2.79892988624896 OK ( 0.26 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 2.63 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot (61 of 251) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt-stda (73 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.61 sec) base2.inp -4.08611630192434 OK ( 3.25 sec) base3.inp -4.08519715577319 OK ( 6.69 sec) str1.inp -4.08612900850098 OK ( 7.18 sec) str2.inp -32.67544573650541 OK ( 41.82 sec) str3.inp -4.08521550626912 OK ( 37.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/DFTB/regtest-scc-2 (59 of 251) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-libxc (74 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 3.80 sec) wfn_mix_1.inp -16.04727317021554 OK ( 1.66 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.30 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 5.63 sec) wfn_mix_loc-1.inp -16.86459883779207 OK ( 2.87 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 5.78 sec) wfn_mix_loc_mark-1.inp -16.75084004876661 OK ( 1.99 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.47 sec) H2O-delta-01.inp -16.81088193411486 OK ( 11.08 sec) H2O-delta-02.inp -17.17819891050900 OK ( 5.65 sec) H2O-delta-03.inp -16.81088185881686 OK ( 10.86 sec) H2O-delta-04.inp -17.17819854564586 OK ( 5.55 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.03 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rtp-3 (64 of 251) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-2-2 (75 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.15 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.28 sec) h2o_pint_qs_nve.inp -17.137404051037056 OK ( 9.24 sec) h2o_pint_qs_nose.inp -17.129537082566625 OK ( 8.94 sec) h2o_pint_qs_nose_restart.inp -17.129536882619892 OK ( 8.82 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.19 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.18 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.15 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.22 sec) he32_only.inp -2.1415575929544179E-005 OK ( 56.02 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 53.67 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.51 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 49.91 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 50.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Pimd/regtest-1 (29 of 251) done in 325.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-1 (76 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.23 sec) ch2o-2.inp -5.75087368892706 OK ( 0.23 sec) ch2o-3.inp -5.75463060809440 OK ( 0.30 sec) H+.inp 0.23499952945092 OK ( 0.64 sec) ch2o-4.inp -5.75087369849491 OK ( 0.30 sec) ch2o-5.inp -5.75463063389094 OK ( 1.01 sec) ch2o.inp -5.75087391751537 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754637 OK ( 0.11 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134765 OK ( 2.65 sec) h2o-2.inp -130.54671457542986 OK ( 2.09 sec) h2o-3.inp -130.53135445145838 OK ( 2.62 sec) h2o-4.inp -130.55701202522678 OK ( 2.71 sec) h2o.inp -130.41378131485678 OK ( 1.19 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.79 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.16 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.12 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.22 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.14 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.12 sec) h2o-5.inp -130.55701160134765 OK ( 3.36 sec) test-lsd.inp -5.75878702495213 OK ( 0.70 sec) fa_atprop.inp -5.75463073188988 OK ( 0.32 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129313 OK ( 8.47 sec) h2o_md.inp -130.43511524968486 OK ( 5.34 sec) h2o_emd.inp -4.06522754234820 OK ( 2.15 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.89 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.89 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.61 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.59 sec) h2o_disp1.inp -130.41378131485678 OK ( 1.55 sec) h2o_disp2.inp -130.75835613183952 OK ( 2.00 sec) h2o_disp3.inp -130.76542984866688 OK ( 7.55 sec) h2o-6.inp -131.25337252595793 OK ( 7.37 sec) h2o-7.inp -131.26536755467671 OK ( 9.44 sec) h2o-atprop1.inp -130.77763634728402 OK ( 9.95 sec) h2o-atprop2.inp -131.68099550861820 OK ( 10.39 sec) h2o-atprop3.inp -131.33465894123017 OK ( 6.52 sec) c_kp1.inp -13.76936383448729 OK ( 7.58 sec) c_kp2.inp -13.76786043591555 OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/DFTB/regtest-scc (58 of 251) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-6-2 (77 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.67 sec) geo_opt_cg_2pnt.inp -35.282422123859760 OK ( 0.40 sec) geo_opt_cg_fit.inp -35.282422125840029 OK ( 0.90 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.82 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321519 OK ( 0.79 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340747 OK ( 0.84 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 2.26 sec) cell_opt_direct_lbfgs.inp -35.644084204260125 OK ( 0.43 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653734 OK ( 2.68 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151794097 OK ( 1.51 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937332 OK ( 3.73 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084194571896 OK ( 2.63 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197932926 OK ( 1.19 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 0.45 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241965 OK ( 0.47 sec) cs_geo_opt_cg_fit.inp -34.165775838192310 OK ( 1.24 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 1.12 sec) cs_geo_opt_lbfgs.inp -34.165775670048347 OK ( 0.18 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 0.76 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.66 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869392795 OK ( 2.71 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212135 OK ( 0.33 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 1.29 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395305306275 OK ( 0.93 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859432264 OK ( 1.96 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395867191398 OK ( 1.41 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395763389738 OK ( 0.83 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867267435 OK ( 0.45 sec) cell_sym_cubic.inp -129.122479141278461 OK ( 2.29 sec) cell_sym_hexagonal.inp -129.052065330325007 OK ( 2.12 sec) cell_sym_monoclinic.inp -129.286370360929766 OK ( 2.59 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702732774 OK ( 2.48 sec) cell_sym_none.inp -129.286370369214069 OK ( 2.37 sec) cell_sym_orthorhombic.inp -129.286369452723335 OK ( 2.48 sec) cell_sym_rhombohedral.inp -129.034371050823495 OK ( 2.00 sec) cell_sym_tetragonal_ab.inp -129.236924439810934 OK ( 2.19 sec) cell_sym_tetragonal_ac.inp -129.221950279188661 OK ( 1.93 sec) cell_sym_tetragonal_bc.inp -129.123186086828127 OK ( 2.03 sec) cell_sym_tetragonal.inp -129.236924454597329 OK ( 2.25 sec) cell_sym_triclinic.inp -129.286370330155876 OK ( 2.81 sec) cell_opt_constraint_none.inp -1210.562919201927571 OK ( 1.83 sec) cell_opt_constraint_xy.inp -1210.460826328285975 OK ( 1.93 sec) cell_opt_constraint_z.inp -1210.524637046915814 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-opt (66 of 251) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-12 (78 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903224 OK ( 5.82 sec) argon06.inp -85.18920856558547 OK ( 3.12 sec) argon07.inp -85.02497817793878 OK ( 8.67 sec) argon08.inp -85.02306261372495 OK ( 8.51 sec) argon09.inp -85.02787775598864 OK ( 3.63 sec) argon10.inp -85.02786470427048 OK ( 3.87 sec) argon11.inp -84.67837136855192 OK ( 8.36 sec) argon12.inp -84.67843111945260 OK ( 10.99 sec) argon13.inp -84.81673425602870 OK ( 4.67 sec) argon14.inp -84.69943317947224 OK ( 2.99 sec) argon-beef.inp -42.46387625350556 OK ( 10.99 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.45 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.31 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 5.88 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-vdw-corr-3 (65 of 251) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lvlshift (79 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.90 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.80 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.17 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 3.94 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.17 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.09 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.45 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.10 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.44 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.00 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.55 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt (72 of 251) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-plus_u (80 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227670 OK ( 10.21 sec) C-HF-q4-semi.inp 7.4532331251 OK ( 11.17 sec) C-rsPBE-q4-semi.inp 7.3738759826 OK ( 11.78 sec) C-rsPBE-q4-num.inp 7.3738759071 OK ( 3.32 sec) C-rsPBE-q4-num-herm.inp 7.3738758910 OK ( 2.45 sec) H-B3LYP-q1.inp 2.5428632391 OK ( 11.43 sec) O-B97-q6.inp 30.4819187954 OK ( 10.64 sec) O-PBE0-q6.inp 2055.4452387258 OK ( 20.59 sec) O_KG.inp 0.9385716530E-01 OK ( 0.05 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.10 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.40 sec) C_nlcc_3.inp 21.5221606169 OK ( 6.53 sec) C_nlcc_4.inp 1463.9197918323 OK ( 39.12 sec) upf1.inp -5.352864657647 OK ( 0.89 sec) upf2.inp -5.363886120382 OK ( 0.55 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.11 sec) ecp3.inp -14.882766372377 OK ( 0.08 sec) C_basis1.inp -37.747721651890 OK ( 0.30 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.26 sec) C_grb.inp -5.360945665362 OK ( 0.57 sec) Li_NLCC.inp 0.5527955347 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-pseudo (57 of 251) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-1-3 (81 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kp-1 c_1.inp -45.10384660417729 OK ( 10.52 sec) c_2.inp -45.68042106170546 OK ( 16.85 sec) c_3.inp -45.66762356227676 OK ( 11.77 sec) c_4.inp -45.66762356227676 OK ( 11.98 sec) c_5.inp -46.02680478900011 OK ( 7.11 sec) c_6.inp -45.65758013574271 OK ( 6.79 sec) c_gapw.inp -302.06260708585921 OK ( 14.62 sec) c_gapwxc.inp -45.66746891467085 OK ( 14.00 sec) cn_1.inp -49.27303752713805 OK ( 16.90 sec) c_dos.inp -45.65699752126633 OK ( 53.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kp-1 (54 of 251) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-4 (82 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418935 OK ( 13.03 sec) H2-block-02.inp -5.92585104418935 OK ( 13.00 sec) H2-block-03.inp -5.92585104418935 OK ( 11.95 sec) H2-block-04.inp -5.92585104418935 OK ( 12.57 sec) H2-block-05.inp -6.05772455352280 OK ( 3.45 sec) H2-block-06.inp -5.79943194410608 OK ( 28.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-block (67 of 251) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-1 (83 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055971 OK ( 3.63 sec) H2O-ls-emd-ewindow.inp 0.05293807927565 OK ( 2.90 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.42 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.60 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.32 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.78 sec) H2O-ls-emd-scf-restart.inp -17.08906866055971 OK ( 0.91 sec) H2O-ls-emd-mcweeny.inp -17.08906866055955 OK ( 2.91 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336585 OK ( 1.09 sec) emd-KG.inp -18.11820168769538 OK ( 1.86 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 1.81 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.04 sec) H2O-ls-emd-mixing.inp -17.08894042536461 OK ( 5.83 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816929 OK ( 53.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ls-rtp (68 of 251) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gw-ic-model (84 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.01 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 ( 0.01 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195058 OK ( 11.10 sec) 3H2_PBE.inp -0.79527067237622 OK ( 18.18 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 11.54 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 19.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-xc (70 of 251) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-md (85 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gw-ic-model (84 of 251) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-1 (86 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 4.60 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 10.92 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.30 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.26 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.29 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.03 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.24 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.70 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.51 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.60 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.71 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.51 sec) water_xTB.inp 0.185374E+00 OK ( 9.45 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-tddfpt-stda (73 of 251) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-mp2 (87 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 35.48 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 35.97 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 36.90 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 38.90 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 34.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-slab (56 of 251) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-2 (88 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886992 OK ( 23.23 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 25.77 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 13.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-2-2 (75 of 251) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nonortho (89 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205330912 OK ( 0.31 sec) H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 5.17 sec) H2O-qmmm-gauss-2.inp -16.86188849951795 OK ( 0.80 sec) H2O-qmmm-gauss-3.inp -16.83342020737293 OK ( 1.04 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.65 sec) H2O-qmmm-gauss-5.inp -16.86188849951936 OK ( 0.75 sec) H2O-qmmm-gauss-6.inp -16.78375982393251 OK ( 0.69 sec) H2O-qmmm-gauss-7.inp -16.89896479548776 OK ( 0.72 sec) H2O-qmmm-gauss-8.inp -16.87501328403118 OK ( 0.69 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 0.62 sec) H2O-qmmm-gauss-10.inp -16.76034008277608 OK ( 0.50 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.97 sec) H2O-qmmm-gauss-12.inp -16.85836829399380 OK ( 0.64 sec) H2O-qmmm-gauss-13.inp -16.67363982385659 OK ( 1.61 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.30 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.33 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.80 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.44 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.40 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.33 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.43 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136608 OK ( 13.74 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358945 OK ( 20.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-1 (76 of 251) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-4 (90 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071331 OK ( 10.62 sec) CH3-PBE0.inp -7.36936246287982 OK ( 7.14 sec) CH3-PBE0_TC.inp -7.35880126707156 OK ( 20.33 sec) CH4-HSE06.inp -8.07752172778783 OK ( 7.53 sec) CH4-HSE06_2.inp -8.07752172778783 OK ( 8.08 sec) CH4-HSE06_TC_2.inp -8.07752172778783 OK ( 12.64 sec) CH4-rsLDA.inp -8.07876568953463 OK ( 8.44 sec) CH4-PBE0.inp -8.07859057522750 OK ( 5.81 sec) CH4-PBE0_TC.inp -8.06493647354299 OK ( 12.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-wfn-fitting (71 of 251) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/SE/regtest (91 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.28 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.08 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 1.01 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.32 sec) acn-3.inp - OK ( 1.05 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.16 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.12 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.75 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.40 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.60 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.81 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.01 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.40 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.09 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.24 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.20 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.45 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.42 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.36 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.17 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.47 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.46 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.61 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.48 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.18 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.20 sec) interface.inp -0.582242994901E+00 OK ( 0.17 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.68 sec) mfi_geo2.inp 0.0119785072 OK ( 1.02 sec) mfi_geo3.inp 0.0000039863 OK ( 1.42 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.80 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.65 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.82 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.85 sec) argon_opt_cell.inp -0.1961398026 OK ( 7.65 sec) argon_opt_cell_ks.inp -0.1951723020 OK ( 5.43 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.03 sec) Si_tersoff.inp -4.9278652447 OK ( 1.62 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.49 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.46 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-12 (78 of 251) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-7-2 (92 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 91.27 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 18.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/SE/regtest-force-mixing (69 of 251) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-uks-1 (93 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.95 sec) H2O-rks-otcg.inp 0.00810424619658 OK ( 2.38 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.97 sec) H2O-uks-otcg.inp 0.00708256745002 OK ( 3.33 sec) H2O-rks-diag-mulliken.inp 0.04016461164817 OK ( 1.87 sec) H2O-rks-otcg-mulliken.inp 0.04016161476847 OK ( 2.84 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.37 sec) H2O-uks-otcg-mulliken.inp 0.04340807277299 OK ( 3.08 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.88 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.33 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.32 sec) H2O-uks-otcg-lowdin.inp 0.03279099850891 OK ( 1.41 sec) H2O-rks-u_ramping.inp 0.04016157905900 OK ( 5.99 sec) H2O-uks-u_ramping.inp 0.04016672560692 OK ( 9.26 sec) H2O-rks-u_ramping_reset.inp 0.04016030371512 OK ( 7.82 sec) H2O-uks-u_ramping_reset.inp 0.04016518519333 OK ( 12.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-plus_u (80 of 251) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-periodic (94 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 8.22 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.61 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 8.71 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.39 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 8.08 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.30 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 8.08 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lvlshift (79 of 251) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-4 (95 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-1 Ac.inp -24338.791030113967 OK ( 0.16 sec) Ag.inp -5315.691187428856 OK ( 0.53 sec) Al.inp -242.815232497782 OK ( 0.48 sec) Am.inp -30427.792798441234 OK ( 0.60 sec) Ar.inp -526.694446799817 OK ( 0.28 sec) As.inp -2260.822276847669 OK ( 0.46 sec) At.inp -21838.167125322670 OK ( 0.07 sec) Au.inp -19017.203789897983 OK ( 0.20 sec) Ba.inp -8135.267022793084 OK ( 0.10 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252177 OK ( 0.77 sec) B.inp -24.642996122822 OK ( 0.30 sec) Bk.inp -29092.102935137125 OK ( 0.30 sec) Br.inp -2573.230344502086 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522524 OK ( 0.03 sec) Ce.inp -7580.953295739564 OK ( 0.23 sec) Cf.inp -32945.088998310399 OK ( 0.13 sec) C.inp -37.800453482379 OK ( 0.21 sec) Cl.inp -12.014421996940 OK ( 0.09 sec) Cm.inp -32145.587504854881 OK ( 0.14 sec) Co.inp -1380.064008932947 OK ( 0.21 sec) Cr.inp -1048.280115347603 OK ( 0.20 sec) Cs.inp -7783.852858866893 OK ( 0.36 sec) Cu.inp -1660.947580362264 OK ( 0.51 sec) Dy.inp -12424.359254432300 OK ( 0.35 sec) Er.inp -13365.376348109576 OK ( 0.27 sec) Es.inp -28975.418149043002 OK ( 0.03 sec) Eu.inp -11038.900942216116 OK ( 0.42 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344717 OK ( 0.20 sec) Fr.inp -24256.533496929886 OK ( 0.23 sec) Ga.inp -141.305136524844 OK ( 0.23 sec) Gd.inp -10382.687670791551 OK ( 0.21 sec) Ge.inp -2076.605271023548 OK ( 0.56 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084752 OK ( 0.15 sec) Hg.inp -18489.969415112209 OK ( 0.59 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656390 OK ( 0.29 sec) I.inp -6277.337937891363 OK ( 0.03 sec) In.inp -5742.002592064526 OK ( 0.36 sec) Ir.inp -16809.392853649326 OK ( 0.46 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.08 sec) La.inp -8907.178393447972 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558776 OK ( 0.17 sec) Lu.inp -13847.754838320019 OK ( 0.10 sec) Md.inp -32034.920390459196 OK ( 0.15 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992361 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.57 sec) Nb.inp -3788.706944734599 OK ( 0.19 sec) Nd.inp -9285.360557295478 OK ( 0.55 sec) Ne.inp -128.741292431383 OK ( 0.42 sec) Ni.inp -1507.584369129010 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.12 sec) No.inp -32781.062987846919 OK ( 0.11 sec) Np.inp -26324.227023421896 OK ( 0.13 sec) O.inp -74.916452218172 OK ( 0.10 sec) Os.inp -16293.593739778886 OK ( 0.32 sec) Pa.inp -25009.637645804276 OK ( 0.20 sec) Pb.inp -19523.620036653556 OK ( 0.38 sec) Pd.inp -4937.941493761926 OK ( 0.45 sec) P.inp -341.025422074613 OK ( 0.74 sec) Pm.inp -9651.249736044887 OK ( 0.33 sec) Po.inp -20670.502303047550 OK ( 0.30 sec) Pr.inp -8895.969300207928 OK ( 0.14 sec) Pt.inp -16995.855824396451 OK ( 0.12 sec) Pu.inp -27028.459891878887 OK ( 0.49 sec) Ra.inp -14723.104398983764 OK ( 0.14 sec) Rb.inp -2936.319637163681 OK ( 0.49 sec) Re.inp -15779.783125021448 OK ( 0.12 sec) Rh.inp -4682.991529519682 OK ( 0.06 sec) Rn.inp -21819.776384259429 OK ( 0.53 sec) Ru.inp -4438.882360361501 OK ( 0.23 sec) Sb.inp -6310.230407621418 OK ( 0.19 sec) Sc.inp -758.665287388328 OK ( 0.15 sec) Se.inp -2401.120959563851 OK ( 0.30 sec) Si.inp -289.360567005379 OK ( 0.25 sec) S.inp -398.093297681921 OK ( 0.24 sec) Sm.inp -10038.122558654819 OK ( 0.45 sec) Sn.inp -6019.814831869675 OK ( 0.24 sec) Sr.inp -3129.388218546491 OK ( 0.18 sec) Ta.inp -14795.474901677400 OK ( 0.28 sec) Tb.inp -11229.649115708395 OK ( 0.16 sec) Tc.inp -4206.714144398898 OK ( 0.12 sec) Te.inp -6614.277191170426 OK ( 0.33 sec) Th.inp -24362.665311390028 OK ( 0.41 sec) Ti.inp -849.069869775763 OK ( 0.26 sec) Tl.inp -18964.980392422702 OK ( 0.14 sec) Tm.inp -12943.673231341258 OK ( 0.34 sec) U.inp -25598.130377186186 OK ( 0.75 sec) V.inp -941.660675122609 OK ( 0.07 sec) W.inp -15283.018032218446 OK ( 0.27 sec) Xe.inp -5307.534782330842 OK ( 0.18 sec) Yb.inp -13395.794054369177 OK ( 0.14 sec) Y.inp -3333.557345854178 OK ( 0.15 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697593 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-1 (83 of 251) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw (96 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 4.40 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825750 OK ( 4.11 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541992 OK ( 4.00 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825750 OK ( 3.78 sec) MD-1.inp -8.09070010111079 OK ( 15.58 sec) MD-2_OT.inp -8.08815690731972 OK ( 15.54 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 15.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-4 (82 of 251) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-6 (97 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 18.14 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 14.31 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739741 OK ( 2.30 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 9.63 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132744 OK ( 30.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-1-3 (81 of 251) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-1 (98 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916422 OK ( 0.92 sec) H2_pao_exp.inp -1.160920889695197 OK ( 9.90 sec) H2_pao_fock.inp -1.160920879099419 OK ( 9.31 sec) H2_pao_rotinv.inp -1.160920882476183 OK ( 3.20 sec) H2_pao_gth.inp -1.160920853939694 OK ( 5.92 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.34 sec) H2_pao_exp_checkgrad.inp - OK ( 1.53 sec) H2_pao_fock_checkgrad.inp - OK ( 2.71 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.67 sec) H2_pao_gth_checkgrad.inp - OK ( 5.03 sec) H2_pao_fock_checkforces.inp - OK ( 3.20 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.24 sec) H2O_hybrid_ML.inp -17.187378917553829 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-1 (86 of 251) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-2-2 (99 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207358919 OK ( 11.43 sec) almo-md-full-x-then-scf.inp -136.986095054993257 OK ( 17.65 sec) almo-md-no-aspc.inp -136.473484272131628 OK ( 6.03 sec) xalmo-scf-md.inp -136.705599283544416 OK ( 11.63 sec) almo-md.inp -136.622582484212671 OK ( 6.68 sec) almo-md-wannier.inp -136.473478973447300 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-md (85 of 251) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-1 (100 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324506 OK ( 10.75 sec) RI_MP2_H2O_MME.inp -17.054236987682280 OK ( 3.29 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837353 OK ( 7.53 sec) RI_MP2_CH3.inp -7.284101370683599 OK ( 5.50 sec) opt_basis_O_ext_init.inp -0.09704622642513 OK ( 7.63 sec) opt_basis_O_auto_gen.inp -0.09700205522289 OK ( 9.59 sec) opt_basis_O_num_func.inp -0.09706591156259 OK ( 8.43 sec) RI_MP2_CH3_auto.inp -7.283986189880860 OK ( 5.32 sec) RI_MP2_H2O_svd.inp -17.049450983956834 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-mp2 (87 of 251) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-1-1 (101 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581141 OK ( 3.81 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 3.24 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455458 OK ( 2.84 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474715 OK ( 6.88 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 3.54 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997485 OK ( 3.45 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 5.44 sec) H2O-tpssx_libxc.inp -33.88300963208539 OK ( 2.41 sec) diamond_br89_libxc_uks.inp -11.06581614908335 OK ( 70.42 sec) diamond_br89_libxc.inp -11.06581614908334 OK ( 34.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-libxc (74 of 251) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-4 (102 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420345 OK ( 0.17 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549280 OK ( 0.34 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310740 OK ( 0.37 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.43 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535921 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.30 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843927 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997878 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 0.53 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.51 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.51 sec) UO2-switch2binary_restart-3.inp -77.372160495539973 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.94 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293362 OK ( 1.10 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.16 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722444 OK ( 0.45 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.66 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.32 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 0.64 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.47 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.95 sec) UO2-2x2x2-cascade-1.inp -77.223324647988477 OK ( 2.36 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115036 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972952 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232695 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.36 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070751 OK ( 0.38 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068860 OK ( 0.24 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070878 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845099 OK ( 0.65 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852830 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855246 OK ( 0.28 sec) UO2-4x4x4-fixd.inp -619.588154772233224 OK ( 0.81 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.26 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.25 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.66 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-7-2 (92 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kind (103 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.84 sec) CH4-PBE0_TC.inp -7.94392207394992 OK ( 5.33 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 5.97 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 9.89 sec) CH4-PBE0_TC_LRC.inp -7.96099821193443 OK ( 7.60 sec) farming-1.inp - OK ( 11.03 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196707867136 OK ( 1.68 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 9.10 sec) wB97X-V.inp -1.11098988553847 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-4 (95 of 251) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-polar (104 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414040 OK ( 0.73 sec) H2O-gapw-all.inp -75.88129901177527 OK ( 0.82 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.36 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.37 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.37 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 1.68 sec) H2S-gapw.inp -11.26886317831865 OK ( 0.70 sec) HF_gapw_all_LB.inp -98.78814781392849 OK ( 0.83 sec) OF_gapw_all_lsd_LB.inp -174.10093735008775 OK ( 2.00 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.43 sec) He2-all.inp -5.00398521082517 OK ( 0.62 sec) He2-all-md.inp -5.02915069972229 OK ( 3.41 sec) H2O-gapw-gth-pvh.inp -17.16034506414040 OK ( 0.76 sec) H2O-gapw-all_noortho.inp -75.88145710711738 OK ( 2.81 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.86 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.84 sec) Be_GAPW.inp -14.78558413889592 OK ( 0.42 sec) Na_atom.inp -154.80563563673397 OK ( 3.23 sec) h2o_dist.inp -17.10541211309456 OK ( 1.92 sec) H2S-gapw-gop.inp -11.25667348799589 OK ( 1.66 sec) H2S-gapw-ot.inp -11.03318649928454 OK ( 0.60 sec) H2S-gapw-gop-ot.inp -11.25777225805374 OK ( 1.88 sec) xrd.inp - OK ( 1.12 sec) HF_gapw_TPSS.inp -100.48458714803419 OK ( 20.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw (96 of 251) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-5 (105 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308850 OK ( 2.61 sec) H2O-trunc-auto.inp -75.99943504308844 OK ( 2.47 sec) H2O-coul-0.inp -76.02314790926960 OK ( 1.94 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.54 sec) CH3-trunc-auto.inp -39.13005530688500 OK ( 3.28 sec) CH3-trunc-1.inp -39.36116309707159 OK ( 4.26 sec) CH3-trunc-auto-md.inp -0.387264302017E+02 OK ( 7.71 sec) CH3-coul-0.inp -39.39910229689148 OK ( 3.58 sec) h2o-respa.inp -76.02310918722938 OK ( 16.97 sec) h2o-respa_restart.inp -76.02267217094250 OK ( 11.66 sec) H2O-id-auto.inp -88.00800458675090 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-periodic (94 of 251) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-1 (106 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.50 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.45 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.62 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.25 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.83 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.28 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.89 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.30 sec) no-gapw-4.inp 0.380131E+03 OK ( 3.74 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.45 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.50 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.51 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.09 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.21 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.19 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.72 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.32 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.44 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.27 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.49 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.13 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-6 (97 of 251) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-2 (107 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 5.24 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 5.69 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 5.27 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.44 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 5.64 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 5.87 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 5.81 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 5.55 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 5.69 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 5.72 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 5.51 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-uks-1 (93 of 251) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-1 (108 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.41 sec) mol.inp -0.713831957463E+02 OK ( 19.65 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.19 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005100 OK ( 0.96 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.37 sec) water_3_full.inp -12.8190719912 OK ( 0.71 sec) water_3_full_num.inp -12.8190719693 OK ( 0.63 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.14 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.60 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.54 sec) zwitt.inp -0.336338875788E+02 OK ( 2.94 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.34 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.48 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.55 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/SE/regtest (91 of 251) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-4 (109 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-4 CO.inp -111.98853660284692 OK ( 0.77 sec) CO_xastpxfh.inp -92.34078808086261 OK ( 1.84 sec) CO_xastpxfh_locall.inp -92.76703520816078 OK ( 2.32 sec) CO_xastpxfh_150Ry.inp -92.84739365620349 OK ( 3.32 sec) CO_xastpxfh_pdos.inp -92.34078808086261 OK ( 2.48 sec) H2O_gpw.inp -17.10774257570887 OK ( 2.89 sec) Ne-BP.inp -128.04346037104079 OK ( 2.63 sec) H2O_gpw_full_gapw.inp -17.10774257570886 OK ( 2.80 sec) H2O_Onopaw.inp -17.10774257570889 OK ( 3.06 sec) H2O_allnopaw.inp -16.14000416637193 OK ( 22.25 sec) H2O_Hnopaw_pp.inp -14.67461500142793 OK ( 0.52 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.42 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.44 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.60 sec) H2O_Onopaw_gop.inp -17.10699808931150 OK ( 2.59 sec) Fe.inp -1169.32261586006007 OK ( 0.73 sec) H2O_constant_extpot_GAPW.inp -17.15693243216062 OK ( 3.97 sec) H2O_uniform_efield_GAPW.inp -17.15696477358626 OK ( 7.18 sec) O2_xas_beta_spin.inp -20.79715367779680 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-4 (90 of 251) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-4 (110 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247082 OK ( 2.48 sec) ZrF2-PM6.inp -986.05934590950540 OK ( 0.58 sec) Hg_cat.inp -17.60873200000000 OK ( 0.15 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.13 sec) FeC.inp -545.05816363206486 OK ( 0.12 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.15 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.26 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.32 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246127 OK ( 2.30 sec) CH3Cl2.inp -675.24590158166995 OK ( 1.14 sec) c2h5cl.inp -567.95662868872728 OK ( 9.97 sec) sio2.inp -655.26147156432012 OK ( 3.23 sec) stp1.inp -1789.84713338782331 OK ( 0.21 sec) stp2.inp -1866.80999960500094 OK ( 0.20 sec) stp3.inp -1830.57737362865350 OK ( 0.21 sec) stp4.inp -1855.59205973407279 OK ( 0.33 sec) stp6.inp -1789.84713338782490 OK ( 0.16 sec) scan_zn_1w_cp2k.inp -282.31129947389434 OK ( 1.77 sec) zn_1w_debug.inp -329.29454943710687 OK ( 8.96 sec) H2O-32.inp -10178.11028409481332 OK ( 5.25 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.24 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.19 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.21 sec) 2h2o_disp3.inp -649.14047694571343 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-2-2 (99 of 251) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-3 (111 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-1 H2O.inp -17.13993294347304 OK ( 1.15 sec) H2O-print.inp -17.13993294347304 OK ( 3.57 sec) H2O-OT-1.inp -17.13993288711865 OK ( 1.37 sec) H2O-OT-2.inp -17.13993271169252 OK ( 1.18 sec) H2O-OT-3.inp -17.14010565296123 OK ( 4.40 sec) H2O-OT-4.inp -17.13983663796184 OK ( 0.70 sec) H2O-OT-5.inp -17.14028120016574 OK ( 0.47 sec) H2O-OT-6.inp -17.14023441038941 OK ( 2.25 sec) H2-1.inp -0.81434928939885 OK ( 1.80 sec) H2-2.inp -0.80551808334119 OK ( 1.47 sec) H2-3.inp -0.81893458480537 OK ( 1.86 sec) Ar-14.inp -20.95260103651541 OK ( 0.23 sec) Ar-15.inp -20.94915328744441 OK ( 0.39 sec) Ar-16.inp -20.95260103651542 OK ( 0.27 sec) Ar-17.inp -20.94915310647808 OK ( 0.27 sec) Ar-18.inp -20.95260103651541 OK ( 0.29 sec) Ar-19.inp -20.94915329488925 OK ( 0.30 sec) Ar-20.inp -20.95260103651541 OK ( 0.26 sec) Ar-21.inp -20.94915329581158 OK ( 0.31 sec) H2O-7.inp -16.61131960956054 OK ( 0.42 sec) H2O-8.inp -16.81098263922690 OK ( 1.24 sec) H2O-9.inp -16.81101028393628 OK ( 0.75 sec) H2O-10.inp -16.81101154661029 OK ( 0.90 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.07 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.64 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.25 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 2.10 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.21 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 1.18 sec) H2O-bs_input.inp -17.13993294347304 OK ( 1.12 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.21 sec) H2O-broyden-2.inp -17.16049547987245 OK ( 2.05 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 1.75 sec) H2O-magnetic.inp 0.00000000 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-1 (98 of 251) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sccs-2 (112 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249668 OK ( 31.94 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 31.95 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272435 OK ( 30.19 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781391 OK ( 31.18 sec) si8_lsd_broy_stm.inp -30.92831595126401 OK ( 6.58 sec) si8_lsd_broy_wc_ene.inp 1440.4655685662 OK ( 5.00 sec) si8_lsd_broy_wc.inp 2032.3788465003 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-6-2 (77 of 251) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-3 (113 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nonortho graphite.inp -0.195249325147E+02 OK ( 1.91 sec) graphite2.inp -0.197272966937E+02 OK ( 1.89 sec) graphite3.inp -0.195249325147E+02 OK ( 1.83 sec) graphite-stm.inp - OK ( 19.34 sec) graphite-lumo.inp -15.517030 OK ( 4.82 sec) graph_b111.inp 2.15956188E+01 OK ( 27.61 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 34.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nonortho (89 of 251) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hole-funct (114 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703270 OK ( 10.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sccs-2 (112 of 251) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/MC/regtest (115 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562438 OK ( 3.66 sec) almo-no-deloc.inp -137.557304847840413 OK ( 3.32 sec) s-almo-no-deloc.inp -376.101195108668662 OK ( 10.15 sec) s-almo-no-deloc-odd-ne.inp -115.255611340440836 OK ( 9.44 sec) FH-chain.inp -98.108319996508769 OK ( 3.59 sec) ion-pair.inp -115.006279639493997 OK ( 34.63 sec) LiF.inp -127.539319485667576 OK ( 15.34 sec) zero-electron-frag.inp -98.728605260076492 OK ( 6.09 sec) matrix-iterate.inp -127.379124535159349 OK ( 19.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-2 (88 of 251) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-2 (116 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276399 OK ( 6.97 sec) CH3_GPW.inp -7.299545357478262 OK ( 12.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-3 (111 of 251) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-bs (117 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725833426 OK ( 6.94 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 6.93 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 15.29 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 15.56 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467270 OK ( 1.68 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467269 OK ( 1.58 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 4.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-1-1 (101 of 251) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-filtermat (118 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-1 CO.inp -110.24233125201624 OK ( 0.37 sec) CO_xastphh.inp -100.25171072116859 OK ( 0.76 sec) CO_xastphh_r.inp -90.51322995242398 OK ( 1.28 sec) CO_xastpfh.inp -79.09997117400276 OK ( 1.59 sec) CH3SH_xastpfh_overlap.inp -430.51912534155161 OK ( 16.04 sec) CH3SH_xastpfh_list.inp -430.51907934798265 OK ( 4.61 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 7.65 sec) c8_pmix_gapw_all_xashh.inp -297.77088288757102 OK ( 5.93 sec) c8_broy_gapw_all.inp -303.76231051465896 OK ( 1.82 sec) c8_broy_gapw_all_xashh.inp -296.95066303778384 OK ( 15.17 sec) CO_xastpfh_gsot.inp -79.09997113686593 OK ( 2.56 sec) CO_xastpflex.inp -104.77564814878917 OK ( 6.88 sec) CO_xastpflex_c0.3l0.7.inp -96.35054257284513 OK ( 1.09 sec) CO_xastpflex_c0.3.inp -96.24333752598663 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-1 (100 of 251) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-4 (119 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kind ch2o_1.inp -22.56644338703072 OK ( 0.54 sec) ch2o_2.inp -22.56644338703078 OK ( 0.63 sec) ch2o_3.inp -59.93603129436736 OK ( 0.59 sec) ch2o_4.inp -59.93603129436783 OK ( 0.54 sec) ch2o_5.inp -22.56644338703082 OK ( 0.68 sec) ch2o_6.inp -59.93603129436761 OK ( 0.60 sec) ch2o_7.inp -22.56644338703082 OK ( 0.62 sec) ch2o_8.inp -22.56644338703082 OK ( 0.57 sec) ch2o_9.inp -22.56644338703082 OK ( 0.58 sec) H2_upf.inp -1.13501864234599 OK ( 6.84 sec) H2O_upf.inp -17.11482706679257 OK ( 11.67 sec) CH2O_upf.inp -22.74202860997638 OK ( 15.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-kind (103 of 251) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-7 (120 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005855 OK ( 5.45 sec) H2_dist_0.9_pao.inp -1.153696829899693 OK ( 5.99 sec) H2_dist_1.2_pao.inp -1.105593015895807 OK ( 5.17 sec) H2_dist_0.9_GP.inp -1.153605590905372 OK ( 0.66 sec) H2_dist_0.9_NN.inp -1.153602373736399 OK ( 2.81 sec) H2_dist_0.9_LAZY.inp -1.153510619362040 OK ( 0.61 sec) H2_GP_pot_checkforces.inp - OK ( 4.06 sec) H2_GP_overlap_checkforces.inp - OK ( 3.78 sec) H2_GP_r12_checkforces.inp - OK ( 4.10 sec) H2_LAZY_checkforces.inp - OK ( 4.18 sec) H2_NN_r12_checkforces.inp - OK ( 6.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-4 (102 of 251) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-pol (121 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.51 sec) h2o_LRraman_loc.inp 0.00915 OK ( 8.84 sec) h2o_LRraman_noort.inp 0.02330 OK ( 6.89 sec) H2O_md_polar.inp 0.63549 OK ( 20.16 sec) xTB_LRraman.inp 0.00624 OK ( 0.21 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.21 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-polar (104 of 251) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-6 (122 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 3.97 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832592 OK ( 4.56 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 0.88 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 0.83 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.39 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730307 OK ( 1.69 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822982 OK ( 0.89 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835179 OK ( 4.67 sec) CH_GV09_1.0.inp -4.43307760725226 OK ( 8.07 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 9.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hole-funct (114 of 251) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-1-2 (123 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845290 OK ( 2.97 sec) almo-guess.inp -137.653042892985866 OK ( 7.27 sec) almo-scf.inp -137.652214083394568 OK ( 7.82 sec) almo-d.inp -85.963944793091230 OK ( 12.17 sec) almo-fullx.inp -137.653899517154912 OK ( 3.74 sec) almo-fullx-then-scf.inp -137.653043387275460 OK ( 5.56 sec) almo-then-wannier.inp -137.653091045560529 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-1 (108 of 251) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-2-1 (124 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.43 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.36 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112359 OK ( 0.27 sec) H2_curvy-1.inp -27.808687287775580 OK ( 2.11 sec) H2_curvy-2.inp -27.808687287775580 OK ( 5.43 sec) H2_curvy-3.inp -27.808687287775580 OK ( 2.21 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.26 sec) H2O-ewindow-01.inp -17.178459065025759 OK ( 7.24 sec) H2O-dft-ecube.inp -51.496123149381361 OK ( 4.40 sec) H2O-dipole.inp 0.48621123 OK ( 3.44 sec) H2O-restart-write.inp -51.496123149381376 OK ( 3.16 sec) H2O-restart-read.inp -51.496123418414030 OK ( 1.54 sec) H2O-restart-read-curvy.inp -51.496124073690744 OK ( 1.92 sec) H2O-curvy-prop.inp -17.163926787927700 OK ( 3.12 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.27 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.40 sec) ch4_DIIS-TRS4.inp -7.995026750654199 OK ( 0.72 sec) cho_DIIS-TRS4.inp -22.137028020221333 OK ( 1.05 sec) C_TRS4.inp -5.308370765397076 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-3 (113 of 251) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.71 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.51 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.15 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.71 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.51 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.05 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.00 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.81 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.08 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.69 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.75 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.84 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.79 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.50 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-1 (106 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-vdw-corr-2 (125 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sparsity (126 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668856252 OK ( 7.35 sec) Al2O3.inp -202.455703790513553 OK ( 4.87 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.27 sec) Co_complex.inp -134.129933980428177 OK ( 1.76 sec) N3_rp_md.inp -270.165560049590226 OK ( 11.41 sec) N3_dp_md.inp -270.165693708851677 OK ( 10.82 sec) N3_rp_dp_md.inp -270.165612978411275 OK ( 12.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-4 (110 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-2 (127 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.95 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.64 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.81 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.48 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.84 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.62 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.63 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.63 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.07 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.61 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.37 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.77 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.96 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.96 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.20 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.97 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.67 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.00 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.02 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.03 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.87 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.79 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.40 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.40 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.99 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.45 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.87 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-4 (109 of 251) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-double-hybrid-2 (128 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167793 OK ( 0.33 sec) N3-2.inp -29.65932125323936 OK ( 1.46 sec) N3-3.inp -29.49104040817870 OK ( 1.75 sec) N3-4.inp -29.21393266860627 OK ( 1.82 sec) N3-5.inp -29.50636857424951 OK ( 3.26 sec) N3-6.inp -29.47155900872896 OK ( 1.78 sec) N3-7.inp -29.34245996454791 OK ( 2.32 sec) N3-8.inp -27.49588880546530 OK ( 1.64 sec) N3-9.inp -29.51855283856178 OK ( 1.30 sec) N3-10.inp -29.76885496565484 OK ( 1.04 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.61 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.78 sec) H-1.inp -0.48747822927140 OK ( 0.29 sec) H-2.inp -0.48747588716604 OK ( 0.29 sec) H2O-1.inp -15.42239209735920 OK ( 0.32 sec) H2O.inp -17.16150637179348 OK ( 1.17 sec) H2O-dist-1.inp -34.28553811389430 OK ( 0.60 sec) H2O-dist-2.inp -34.28553811389430 OK ( 0.63 sec) H2O-dist-3.inp -34.28553811389430 OK ( 0.60 sec) H2O-dist-4.inp -34.28553811389430 OK ( 0.65 sec) H2O-dist-8.inp -33.47012389901158 OK ( 0.27 sec) H2_trip.inp -0.71619563505474 OK ( 0.64 sec) C-sic-1.inp -5.25260234791278 OK ( 1.20 sec) C-sic-2.inp -5.28420620593518 OK ( 0.78 sec) C_ot.inp -5.33746454516257 OK ( 0.41 sec) C_fermi.inp -5.34109284627951 OK ( 0.37 sec) Al_fermi.inp -8.17296838739046 OK ( 2.49 sec) H2O-plan-2.inp - OK ( 1.87 sec) H2O-plan-3.inp - OK ( 18.18 sec) H2O-broy.inp -15.92280592863546 OK ( 0.46 sec) H2O-dist-17.inp -33.47012389901158 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-2 (107 of 251) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest (129 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508313 OK ( 4.99 sec) H2O_DSD-BLYP.inp -76.311305833142598 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-double-hybrid-2 (128 of 251) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-1 (130 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.00 sec) JAC_us.inp -0.123302841454E+03 OK ( 18.08 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.56 sec) arginine.inp 0.109450724370E+00 OK ( 0.36 sec) arginine0.inp 0.115267385339E+00 OK ( 0.26 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.25 sec) water_reord.inp 0.183700943310E-02 OK ( 1.04 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.45 sec) liquid.inp -0.857747949868E+02 OK ( 1.55 sec) wat125.inp -0.201482786158E+01 OK ( 0.49 sec) wat125_Tanneal.inp 125.767 OK ( 0.53 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.42 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.76 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.14 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.07 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.33 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.21 sec) acn-2.inp - OK ( 0.84 sec) H2OFe-5_75-2.inp - OK ( 0.71 sec) I3.inp 0.130398739829E+02 OK ( 0.16 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-5 (105 of 251) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-dm (131 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833860000 OK ( 9.91 sec) cu2cl6_m3_std.inp -169.43148332749746 OK ( 9.85 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859234 OK ( 9.82 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975336 OK ( 9.90 sec) o2.inp -31.67129696552782 OK ( 8.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-bs (117 of 251) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-md-extrap (132 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.76 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.47 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.33 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 5.96 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.68 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.62 sec) no_list-1.inp 0.105739E+04 OK ( 3.92 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.61 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.84 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.37 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.83 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.79 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-4 (119 of 251) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-double-hybrid-3 (133 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400305 OK ( 4.38 sec) si8_broy_kry.inp -31.06534449789397 OK ( 6.56 sec) si8_broy_kry_r.inp -31.06537126808107 OK ( 13.29 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.82 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.00 sec) si8_broy_lsd.inp -31.14863007679920 OK ( 8.14 sec) md-01.inp -0.116386167908E+01 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-7 (120 of 251) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-2-3 (134 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743424 OK ( 2.13 sec) H2O-3.inp -23.374149178307952 OK ( 6.93 sec) N3-rp_colvar.inp -270.215634431172589 OK ( 9.90 sec) Periclase.inp -44.998481897021975 OK ( 2.53 sec) Periclase_2.inp -42.823082232496290 OK ( 5.85 sec) H2O-MNDO-KDSOd.inp -351.37908064005427 OK ( 1.97 sec) LM-KSDO.inp -5270.28169316246294 OK ( 5.70 sec) LM-KSDO-D.inp -5270.37710158075606 OK ( 7.65 sec) SiO2.inp -2190.75485690056348 OK ( 10.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-2 (116 of 251) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-2-2 (135 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641277334 OK ( 10.44 sec) Si_bulk8-2.inp -31.297821641266857 OK ( 10.61 sec) Si_bulk8-3.inp -31.297821641255663 OK ( 10.61 sec) Si_bulk8-4.inp -31.297821641304747 OK ( 10.91 sec) Si_bulk8-5.inp -31.297821642205395 OK ( 10.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-filtermat (118 of 251) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-epr-1 (136 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.06 sec) c2h4.inp -311.78373390456744 OK ( 0.04 sec) ch2o.inp -475.58698781898636 OK ( 0.09 sec) ch4.inp -180.05471494670994 OK ( 0.06 sec) ch4-restart.inp -180.05471494670999 OK ( 0.04 sec) h2o.inp -348.56201315272011 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.22 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222832 OK ( 0.04 sec) hf.inp -499.98506659307861 OK ( 0.20 sec) nh4.inp -256.98965446201578 OK ( 0.10 sec) st.inp -2068.33296097918992 OK ( 0.68 sec) ch4-ot.inp -180.05385433112997 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.69 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.37 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.35 sec) hf_z.inp -499.28113628477752 OK ( 0.33 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.55 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.04 sec) b2h6_pm6.inp -191.26932146375472 OK ( 0.22 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.16 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.15 sec) md.inp -233.396761017509107 OK ( 3.13 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.37 sec) hcl.inp -279.22122951626665 OK ( 2.87 sec) hcl_ot.inp -279.22471953339442 OK ( 9.68 sec) hcl_z.inp -279.21403016786405 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-2-1 (124 of 251) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-4 (137 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.34 sec) MC_QS_restart.inp -51.34909000 OK ( 3.03 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.29 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.11 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.60 sec) canonical.inp 0.55333815 OK ( 0.19 sec) canonical_bias.inp 0.38566238 OK ( 0.50 sec) virial.inp -.723498E+03 OK ( 0.59 sec) hmc.inp -2.49775342 OK ( 17.53 sec) MC_QS_cluster.inp -123.50714373284482 OK ( 35.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/MC/regtest (115 of 251) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-3 (138 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.24 sec) deca_cg.inp -0.710872118265616 OK ( 0.36 sec) deca_sc.inp -0.252779471272460 OK ( 0.64 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.06 sec) nacl_cg.inp -160.303854183949881 OK ( 1.98 sec) nacl_sc.inp -160.303854183861347 OK ( 4.09 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.96 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.72 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-pol (121 of 251) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-3 (139 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587668 OK ( 0.95 sec) Ar-ref-2.inp -42.09263109461521 OK ( 1.50 sec) Ar-ref-3.inp -42.11488990470016 OK ( 7.68 sec) Ar-ref-4.inp -42.28547136845754 OK ( 9.83 sec) Ar-ref-5.inp -42.11488990470017 OK ( 3.73 sec) Ar-ref-6.inp -42.28547136845748 OK ( 4.99 sec) Ar-ref-7.inp -42.28547136845754 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sparsity (126 of 251) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-excl-R (140 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.23 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.05 sec) JAC_distr.inp -0.123353543684E+03 OK ( 18.66 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.30 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.32 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.38 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.31 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.62 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.17 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.12 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.67 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.78 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.83 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.07 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.18 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.01 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.17 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.13 sec) cubane_15.inp 0.1143720633 OK ( 0.47 sec) cubane_0.inp 0.1143720633 OK ( 0.60 sec) cf_genpot_debug.inp - OK ( 0.39 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.80 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.28 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.65 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.47 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.42 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.50 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.45 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-6 (122 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-3 (141 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320153 OK ( 5.28 sec) CH3_B2PLYP_allelec.inp -39.834792818664020 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-double-hybrid-3 (133 of 251) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-excl-G (142 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797672 OK ( 6.72 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672589 OK ( 7.90 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209137 OK ( 9.26 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230161 OK ( 1.82 sec) Ar_neumann.inp -21.07453252008635 OK ( 22.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-1-2 (123 of 251) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-2 (143 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287981 OK ( 6.02 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 6.58 sec) CH3-BP-CAUCHY.inp -7.36936246287982 OK ( 6.14 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 7.59 sec) CH4-BP-MO_DIAG.inp -8.07859057522750 OK ( 4.23 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522751 OK ( 4.24 sec) CH4-BP-NONE.inp -8.07630758920433 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-2 (127 of 251) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lrigpw (144 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.10 sec) c2h4.inp -311.78373390456744 OK ( 0.09 sec) ch2o.inp -475.58698781898784 OK ( 0.11 sec) ch4.inp -180.05471494670994 OK ( 0.05 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.46 sec) h2op.inp -325.35457974557704 OK ( 0.07 sec) hcn.inp -346.49686119222832 OK ( 0.05 sec) hf.inp -499.98506659307873 OK ( 0.22 sec) nh4.inp -256.98965446201646 OK ( 0.09 sec) st.inp -2068.33296097464518 OK ( 0.67 sec) ch4-ot.inp -180.05385433112997 OK ( 0.25 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 4.62 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.58 sec) NO2-ROKS.inp -746.41195754911564 OK ( 0.34 sec) c2h4_rm1.inp -306.76506723639000 OK ( 0.09 sec) h2op_2.inp -329.25843415610370 OK ( 0.94 sec) h2po4.inp -2630.34613336551729 OK ( 3.29 sec) geom.inp -5484.98115383716686 OK ( 6.05 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700663 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880873 OK ( 0.26 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.28 sec) hcl.inp -277.98253318495546 OK ( 0.07 sec) brcl.inp -421.70439235613463 OK ( 0.08 sec) sih_x.inp -96.26092844300445 OK ( 0.06 sec) sih_y.inp -96.26092844300446 OK ( 0.16 sec) tio.inp -349.24954119989445 OK ( 0.14 sec) tio_noheader.inp -349.24954119989445 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.08 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.09 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278926 OK ( 0.94 sec) h2o_gks_e.inp -312.28506268668684 OK ( 0.90 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.55 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.51 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.53 sec) dimer_atprop.inp -697.08211512091293 OK ( 0.99 sec) h2o_vib.inp 1922.908930 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest (129 of 251) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lrigpw-2 (145 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022149 OK ( 1.27 sec) extrap-2.inp -34.29743946996199 OK ( 1.49 sec) extrap-3.inp -34.29743946992696 OK ( 1.41 sec) extrap-4.inp -23.96820620699948 OK ( 1.56 sec) extrap-5.inp -34.29743946992707 OK ( 1.48 sec) extrap-6.inp -34.29743970376266 OK ( 1.26 sec) extrap-7.inp -24.76638357918568 OK ( 1.63 sec) extrap-8.inp -34.29743792263454 OK ( 1.17 sec) extrap-9.inp -34.29743942805063 OK ( 1.50 sec) extrap-10.inp -34.29743946992696 OK ( 1.30 sec) extrap-1-far.inp -34.03789069166103 OK ( 1.24 sec) extrap-2-far.inp -34.03789067208680 OK ( 1.07 sec) extrap-3-far.inp -34.03789067213852 OK ( 1.06 sec) extrap-4-far.inp -34.03789067210336 OK ( 1.06 sec) extrap-5-far.inp -34.03789067213852 OK ( 1.13 sec) extrap-6-far.inp -34.03789055570309 OK ( 1.15 sec) extrap-7-far.inp -34.03789064672498 OK ( 1.25 sec) extrap-8-far.inp -34.03789067213783 OK ( 1.14 sec) extrap-9-far.inp -34.03789088339527 OK ( 1.58 sec) extrap-10-far.inp -34.03789067213850 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-md-extrap (132 of 251) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-3 (146 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523585 OK ( 7.01 sec) CH3-BP-NONE_DM.inp -7.36784986947989 OK ( 7.04 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 6.93 sec) CH4-BP-NONE_DM.inp -8.07630758920452 OK ( 3.96 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 3.97 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825750 OK ( 3.41 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-dm (131 of 251) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gw-cubic (147 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 22.87 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042295 OK ( 12.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ps-implicit-2-3 (134 of 251) done in 37.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038374 OK ( 1.54 sec) H2-big-2.inp -27.808422055525515 OK ( 1.59 sec) H2-big-3.inp -27.808586398677384 OK ( 1.44 sec) H2-big-4.inp -27.808505168772363 OK ( 1.48 sec) H2-big-5.inp -18.233645147452155 OK ( 0.75 sec) H2-big-6.inp -18.233645147452155 OK ( 0.87 sec) H2-big-7.inp -27.808422055038381 OK ( 2.70 sec) H2-big-8.inp -27.808422055038381 OK ( 3.13 sec) H2-big-9.inp -27.808395635728726 OK ( 1.41 sec) H2-big-10.inp -27.861568909255968 OK ( 5.69 sec) H2-big-11.inp -27.861590229628845 OK ( 10.39 sec) H2-big-12.inp -27.808422055038374 OK ( 1.54 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.25 sec) H2-big-nimages.inp -27.808422055038374 OK ( 1.47 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.29 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.07 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-1 (130 of 251) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-double-hybrid-1 (148 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-4 (149 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 4.11 sec) H2O-meta.inp -17.16168353866057 OK ( 4.32 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 1.76 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.12 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 2.39 sec) H2O-meta_res3.inp -17.16211383662707 OK ( 2.34 sec) H2O-tpss.inp -34.47564039700900 OK ( 1.84 sec) H2O-tpss_new.inp -34.47564039700902 OK ( 1.82 sec) farming.inp - OK ( 4.25 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.15 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.20 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-2-2 (135 of 251) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-3 (150 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.16 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 ( 0.28 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 ( 0.16 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.15 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-excl-R (140 of 251) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-6-4 (151 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.27 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.58 sec) nh3-meta-ref.inp - OK ( 0.40 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.65 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.70 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.72 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.73 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.65 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.71 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.02 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.26 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.27 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.26 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.28 sec) loop.inp -0.110975214201E+01 OK ( 0.41 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.14 sec) cyhex.inp 0.334467445119E-01 OK ( 0.15 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.93 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.37 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.25 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.26 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.26 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.60 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.58 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.10 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.59 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.70 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.75 sec) nh3-meta-walks_2r.inp 0.146633526483E-01 OK ( 0.61 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424969 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-4 (137 of 251) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/LIBTEST (152 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.94 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.53 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.46 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.41 sec) H2Om.inp -75.90112324269155 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-epr-1 (136 of 251) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-5-vib (153 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.06 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.76 sec) dftd3_t6.inp -84.2986351038 OK ( 3.49 sec) dftd3_t7.inp -84.2986244998 OK ( 3.52 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.54 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.33 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.36 sec) dftd3_t11.inp -84.2986400085 OK ( 4.08 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.49 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.70 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.67 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.68 sec) argon-vdW-DF1.inp -85.04054534692186 OK ( 1.51 sec) argon-vdW-DF2.inp -85.20254545254934 OK ( 1.31 sec) argon-vdW-DF-cx.inp -84.54205188165830 OK ( 1.36 sec) argon-vdW-DF1-C09.inp -84.50117957603342 OK ( 1.37 sec) argon-vdW-DF-optB88.inp -84.83650261177443 OK ( 2.33 sec) argon-vdW-DF-optPBE.inp -84.83934531955916 OK ( 2.46 sec) argon-vdW-DF2-b86r.inp -84.62927314675950 OK ( 1.27 sec) argon-vdW-DF-cx0p.inp -42.30331559084073 OK ( 19.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-vdw-corr-2 (125 of 251) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-stress (154 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223412 OK ( 6.02 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401844 OK ( 2.81 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312661 OK ( 2.80 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702191 OK ( 6.96 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245485297 OK ( 2.15 sec) Li-hybrid-MCY3.inp -7.46323602712933 OK ( 8.43 sec) Ne-hybrid-MCY3.inp -128.86159937470481 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-3 (139 of 251) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.21 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.31 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.29 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.68 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.21 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.36 sec) al2o3.inp -0.281494799779E+03 OK ( 0.85 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.44 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.43 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.42 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.36 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.55 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.22 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.28 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.71 sec) NaCl.inp -0.754271873807E+02 OK ( 0.53 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.43 sec) water_2_TS.inp -0.0007023080 OK ( 2.92 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.49 sec) argon.inp -0.0001787063 OK ( 2.68 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.43 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.31 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.37 sec) agpt.inp -0.292077327941E+01 OK ( 0.79 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-3 (138 of 251) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-1 (155 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.16 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.12 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-excl-G (142 of 251) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-4 (156 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-2 (157 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137120 OK ( 0.94 sec) C4H10-qmmm-gauss-1.inp -27.99615935897756 OK ( 0.58 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.77 sec) C4H10-qmmm-gauss-3.inp -16.28646466174740 OK ( 1.27 sec) C4H10-qmmm-gauss-4.inp -14.20640099562832 OK ( 1.27 sec) C4H10-qmmm-gauss-5.inp -14.20640099562790 OK ( 1.20 sec) C4H10-qmmm-gauss-6.inp -14.20640099562810 OK ( 1.20 sec) C4H10-qmmm-gauss-7.inp -14.93841856837090 OK ( 1.21 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.64 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.73 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.70 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.70 sec) sio2-qmmm-gauss-1.inp -487.25602648638119 OK ( 1.60 sec) sio2-qmmm-gauss-2.inp -487.31898448590732 OK ( 1.42 sec) sio2-qmmm-gauss-3.inp -488.02714102072395 OK ( 1.01 sec) constr.inp -28.2314151411 OK ( 2.90 sec) C4H10-qmmm-gauss-12.inp -14.20640099562842 OK ( 1.20 sec) constr_hb_mm.inp -30.72831524249746 OK ( 2.32 sec) constr_hb_qm.inp -30.55019251858340 OK ( 2.18 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-3 (141 of 251) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-3 (158 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.24 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 ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.11 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868821 OK ( 5.99 sec) Ru.inp -15.9518066199 OK ( 2.25 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.79 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.04 sec) atom_4.inp -0.146531730136 OK ( 0.05 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.02 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 ( 0.01 sec) slater_2.inp -24.243036046111 OK ( 0.21 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0618939423 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.77 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.28 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751145 OK ( 2.91 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.23 sec) C_tpss.inp -37.801438870459 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-2 (143 of 251) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-5 (159 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346221610635 OK ( 8.00 sec) H2O_B2PLYP.inp -76.294872753305114 OK ( 4.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-double-hybrid-1 (148 of 251) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-laplace-mp2 (160 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.03 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.03 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.21 sec) c_27_MgB4.inp - OK ( 0.12 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.02 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.06 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.23 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.21 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-3 (150 of 251) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-1 (161 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463996 OK ( 9.38 sec) H2O_ADMM_MP2.inp -17.098151921319619 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-4 (149 of 251) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rpa-cubic-scaling (162 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 4.26 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522750 OK ( 3.72 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 4.14 sec) CH4-BP-CAUCHY.inp -8.07859057522751 OK ( 3.90 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 4.26 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 4.31 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003742092 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-3 (146 of 251) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-4-3 (163 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.04 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.08 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.02 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 ( 0.01 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 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 ( 0.01 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.05 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-5 (159 of 251) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-2 (164 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/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 ( 0.18 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.06 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 ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.05 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.05 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.10 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.11 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.24 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-2 (157 of 251) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-3 (165 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-3 CO.inp -113.27555193628888 OK ( 2.72 sec) CO_xastpxhh.inp -103.60211898341184 OK ( 7.46 sec) CO_xastpval.inp -113.27555193676123 OK ( 0.66 sec) CO_xastpxhh_loclist.inp -89.94440214385959 OK ( 1.50 sec) CO_xes_core1homo0.inp -112.77416154443749 OK ( 3.84 sec) CO_xes_core0.5.inp -103.51266887220298 OK ( 7.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-3 (158 of 251) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.23 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.12 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.16 sec) c_32_Ca7Ge.inp - OK ( 0.27 sec) c_32_causterite.inp - OK ( 0.11 sec) c_32_cferrite.inp - OK ( 0.68 sec) c_32_Cr23C6.inp - OK ( 0.49 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.15 sec) c_32_F3W3C.inp - OK ( 0.35 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.13 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.30 sec) c_32_hausterite.inp - OK ( 0.14 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.22 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.24 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.28 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.27 sec) c_32_Si46.inp - OK ( 0.18 sec) c_32_spinel.inp - OK ( 0.32 sec) c_32_UB12.inp - OK ( 0.28 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.13 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.06 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 ( 0.02 sec) c_5_P84.inp - OK ( 0.38 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.05 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.16 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-4 (156 of 251) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664239 OK ( 1.75 sec) c8_broy.inp -43.77621008751705 OK ( 1.95 sec) c8_broy_gop.inp -44.22132785401352 OK ( 3.69 sec) c8_broy_gapw.inp -41.31719460954830 OK ( 3.49 sec) c8_broy_gapw_gop.inp -41.82739236901060 OK ( 6.71 sec) Ne_nlcc_md.inp -70.15254024270722 OK ( 4.20 sec) c8_broy_elpa.inp -43.77621008751850 OK ( 2.09 sec) Ne_GAPW_nlcc_md.inp -70.17028025545606 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-6-4 (151 of 251) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rtp-2 (166 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-6-3 (167 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-15 (168 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.07 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) wat_md_vib_init.inp 165.644 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.46 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.98 sec) N3dye_vib_bfgs.inp 1503.827623 OK ( 3.31 sec) N3dye_vib_bfgs2.inp 1721.151831 OK ( 1.27 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.36 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.30 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.32 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.23 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-5-vib (153 of 251) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-2 (169 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481824 OK ( 7.51 sec) RI_laplace_MP2_CH3.inp -7.261764758834426 OK ( 9.45 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492921 OK ( 9.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-laplace-mp2 (160 of 251) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-2 (170 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.78 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.12 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.02 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 ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.17 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.03 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.41 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.05 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.12 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.03 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sym-1 (161 of 251) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-4-2 (171 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 11.64 sec) ch3.inp 2.83902802E+01 OK ( 5.83 sec) ch4-admm.inp -7.10694858E+00 OK ( 10.14 sec) h2o.inp 1.26297507E+01 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-stress (154 of 251) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/DFTB/regtest-nonscc (172 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284285 OK ( 9.11 sec) H2_tz2p_lri_diag.inp -1.05776908391412 OK ( 3.29 sec) H2_tz2p_lri_ot.inp -1.10263848158054 OK ( 3.04 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.67 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.43 sec) O2_debug_ints.inp - OK ( 3.42 sec) H2O_lri_stress.inp -17.14960221355852 OK ( 2.31 sec) H2O_lri_inv_autoselect.inp -17.14529622380916 OK ( 1.08 sec) H2O_lri_shg.inp -10.25090613732617 OK ( 1.39 sec) H2O_lri_molopt.inp -17.16068998438662 OK ( 11.64 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lrigpw (144 of 251) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-2 (173 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615062 OK ( 1.68 sec) HeH-cdft-newton-fd1.inp -2.432124885342739 OK ( 5.51 sec) HeH-cdft-md-newton-1-1.inp -2.438122049014420 OK ( 3.13 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477774 OK ( 4.23 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478252 OK ( 3.91 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301642 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-4-3 (163 of 251) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-4 (174 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/LIBTEST test_01.inp - OK ( 6.05 sec) test_02.inp - OK ( 1.58 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 ( 11.73 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.13 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.27 sec) dbcsr_types.inp - OK ( 0.23 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.34 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.28 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.31 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.29 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.48 sec) test_eri_mme_accuracy.inp - OK ( 1.03 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.27 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.96 sec) test_eri_mme_performance.inp - OK ( 2.21 sec) test_minimax.inp - OK ( 0.66 sec) test_shg_integrals_01.inp - OK ( 1.70 sec) test_shg_integrals_02.inp - OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/LIBTEST (152 of 251) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-5 (175 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287981 OK ( 5.40 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287982 OK ( 5.72 sec) CH3-BP-NONE.inp -7.36784986947989 OK ( 5.69 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 6.83 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702657 OK ( 5.60 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349524 OK ( 8.35 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-admm-1 (155 of 251) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-shell-pol (176 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600293106121 OK ( 10.63 sec) 2H2O_dpa_2.inp -34.38595417379127 OK ( 10.48 sec) 2H2O_dpa_3.inp -34.38555798543905 OK ( 10.78 sec) 2H2O_dpa_4.inp -34.32111685548564 OK ( 8.19 sec) 2H2O_dpa_5.inp -34.38555797685801 OK ( 14.78 sec) 2H2O_dpa_6.inp -34.32111660578452 OK ( 12.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lrigpw-2 (145 of 251) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-stress (177 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.10 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.15 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.10 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.32 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.00 sec) ethene.inp 0.300193181240E-02 OK ( 0.34 sec) butane.inp 0.465913117368E-01 OK ( 0.91 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.19 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.21 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.48 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.41 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.31 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.34 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.27 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.10 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.35 sec) h2po4.inp -0.793833783008E+01 OK ( 0.62 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.88 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.45 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.96 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.14 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.10 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.15 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-2 (164 of 251) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hirshfeld (178 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.96 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.67 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.01 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.00 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.95 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.04 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.56 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.88 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.44 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.39 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.12 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.96 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.91 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.96 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467837 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rtp-2 (166 of 251) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-image (179 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.35 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.53 sec) H+.inp 0.016349647995117 OK ( 0.46 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.29 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632462 OK ( 0.06 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.44 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.43 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.00 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.57 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.74 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.74 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.43 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.56 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.16 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.79 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-3 (165 of 251) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-4 (180 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.43 sec) HeH-cdft-newton-fd1backward.inp -2.80099354646449 OK ( 1.36 sec) HeH-cdft-newton-fd2.inp -2.71320530322415 OK ( 1.67 sec) HeH-cdft-newton-fd1central.inp -2.76357832576920 OK ( 1.75 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852751528100 OK ( 5.03 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516504 OK ( 1.12 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811927121 OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-4-2 (171 of 251) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.38 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.61 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.71 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.59 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.92 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.93 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.96 sec) ace_ala_nme_pm6_07.inp -67.527158475412307 OK ( 1.66 sec) ace_ala_nme_pm6_08.inp -67.527152439184874 OK ( 1.61 sec) ace_ala_nme_pm6_09.inp -67.527151914098567 OK ( 1.73 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.93 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 0.91 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.96 sec) H2O-32-dftb-trs4.inp -32.574186126112359 OK ( 0.32 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.43 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-2 (170 of 251) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-meta (181 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-2 (182 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137076288 OK ( 5.05 sec) si8_lsd_broy_wc_list.inp 992.1693045991 OK ( 5.06 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824076 OK ( 4.92 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.95 sec) c8_kerker.inp -44.11857062837847 OK ( 1.22 sec) c8_pmix.inp -43.56688833744339 OK ( 1.16 sec) c8_pmix_gapw.inp -41.11266625407826 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-6-3 (167 of 251) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581136 OK ( 2.73 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728348 OK ( 3.84 sec) CH3-hybrid-handh-lsd.inp -39.50416074421417 OK ( 3.45 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535611 OK ( 3.51 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303262 OK ( 3.80 sec) NE-hybrid-HSE03-lda.inp -128.91384797314004 OK ( 3.33 sec) NE-hybrid-HSE06-lda.inp -128.80112152310474 OK ( 3.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-2 (169 of 251) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-refine-2 (183 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-2-1 (184 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359821 OK ( 0.08 sec) ch2o-3.inp -5.81373413468792 OK ( 0.14 sec) ch2o-r.inp -5.81373413468792 OK ( 0.11 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 ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.08 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.67 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.59 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.53 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.60 sec) MoS.inp -2.99616182900092 OK ( 0.40 sec) n2.inp -4.86560729572791 OK ( 0.67 sec) s2.inp -4.83731808711857 OK ( 0.14 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.05 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.35 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.58 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566686 OK ( 0.06 sec) co2_3.inp -8.55586246566686 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.69 sec) si_kp2.inp - OK ( 7.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/DFTB/regtest-nonscc (172 of 251) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-vdw-corr-1 (185 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.21 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.41 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.30 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.11 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.12 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.28 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.52 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.11 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.26 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.65 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.63 sec) sod.inp 0.119421504330E+02 OK ( 0.20 sec) sod2.inp 0.119421504330E+02 OK ( 0.22 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.05 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.00 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.06 sec) H2O-ST_debug.inp 0.0000019832 OK ( 3.87 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.26 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.27 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.70 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.86 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-2 (173 of 251) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/DFTB/regtest (186 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-4 4ring1.inp -596.99320474795638 OK ( 2.02 sec) 4ring2.inp -596.99253709691197 OK ( 1.90 sec) 5ring1.inp -747.21035426295123 OK ( 2.06 sec) 5ring2.inp -747.21035426296805 OK ( 2.00 sec) 5ring3.inp -747.20965558441799 OK ( 1.77 sec) 6ring1.inp -896.90110401255515 OK ( 1.94 sec) 6ring2.inp -896.90118006227021 OK ( 2.08 sec) 6ring3.inp -896.90058084918155 OK ( 1.98 sec) 6ring4.inp -896.90057395771078 OK ( 2.15 sec) 6ring5.inp -896.90289319869839 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-4 (174 of 251) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/xTB/regtest (187 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.35 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.36 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.27 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.38 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.37 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.37 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.38 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.35 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452878E-02 OK ( 6.53 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.91 sec) mtd_test0_cuthill.inp -0.876148634834E-02 OK ( 6.93 sec) mtd_test0_hillslow.inp -0.975271933344E-02 OK ( 6.59 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-15 (168 of 251) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-9 (188 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669213 OK ( 0.29 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.33 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 0.37 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.35 sec) o2_ot_chol_1.inp -31.70785812512972 OK ( 0.38 sec) o2_ot_chol_diis_1.inp -31.82229826058682 OK ( 0.51 sec) o2_ot_lwdn_1.inp -31.70373819277846 OK ( 0.47 sec) o2_ot_lwdn_diis_1.inp -31.81621403029155 OK ( 0.55 sec) h2o_ot_precond_2.inp -15.99989407904089 OK ( 0.16 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.19 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.18 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.22 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.23 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.15 sec) no_ot_precond_2.inp -24.42342773822930 OK ( 0.23 sec) no_ot_precond_3.inp -24.42342773822930 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.20 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.18 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.25 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-refine-2 (183 of 251) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.72 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.47 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.80 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.35 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.47 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-5 (175 of 251) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-gapw (189 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-4-1 (190 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 2.77 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.81 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.72 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 6.35 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-stress (177 of 251) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-4 (191 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.39 sec) htest_2.inp -17.14603641519600 OK ( 0.40 sec) htest_3.inp -17.14603641519600 OK ( 0.49 sec) htest_4.inp -17.14603641519600 OK ( 0.35 sec) htest_5.inp -17.14603641519600 OK ( 0.43 sec) htest_6.inp -17.14603641519600 OK ( 0.86 sec) htest_7.inp -17.13771713041179 OK ( 0.60 sec) htest_8.inp -17.13771713041179 OK ( 0.56 sec) htest_9.inp -17.13771713041179 OK ( 0.91 sec) hlsd_1.inp -16.81101156813313 OK ( 0.82 sec) hlsd_2.inp -16.81101156813313 OK ( 1.32 sec) hlsd_3.inp -16.81101156813313 OK ( 0.73 sec) hlsd_4.inp -16.81101156813313 OK ( 0.83 sec) hlsd_5.inp -16.81101156813313 OK ( 1.03 sec) hlsd_6.inp -16.80070757658134 OK ( 0.75 sec) hlsd_7.inp -16.80070757658134 OK ( 0.83 sec) hlsd_8.inp -16.80070757658134 OK ( 1.40 sec) hlsd_9.inp -16.80070757658134 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hirshfeld (178 of 251) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-1 (192 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.01 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.22 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.62 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.60 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.55 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005368639 OK ( 6.58 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644228992 OK ( 5.89 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.17 sec) G0W0_OH_PBE.inp 11.80 OK ( 10.99 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.06 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gw-cubic (147 of 251) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-chi-1 (193 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.63 sec) H2-vib_tc.inp -5.75148845 OK ( 5.65 sec) H2O-2.inp -17.14619644944913 OK ( 0.76 sec) H2O-3.inp -17.14553123442894 OK ( 0.93 sec) H2O-4.inp -17.14677584577024 OK ( 1.01 sec) ZrO.inp -62.20520122490133 OK ( 0.57 sec) Ar-12.inp -21.04251999575906 OK ( 0.82 sec) Ar-13.inp -21.12624107439710 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-2-1 (184 of 251) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-14 (194 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429018648 OK ( 12.70 sec) input_shell.inp -178.836492432562011 OK ( 12.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-shell-pol (176 of 251) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-10 (195 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976306 OK ( 4.20 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976318 OK ( 4.88 sec) Cu-H2-qmmm-image-2.inp -1.15440438005042 OK ( 4.36 sec) Cu-H2-qmmm-image-3.inp -1.11673069976336 OK ( 7.04 sec) Cu-H2-qmmm-image-4.inp -1.11520145054553 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-image (179 of 251) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-refine (196 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.15 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.09 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.11 sec) epc_2.inp -4.07355023693330 OK ( 0.08 sec) epc_3.inp -4.10500910796087 OK ( 0.11 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 0.97 sec) fdeb_2.inp - OK ( 0.98 sec) fdeb_3.inp - OK ( 0.84 sec) fdeb_4.inp - OK ( 1.10 sec) fdeb_5.inp - OK ( 1.07 sec) fdeb_6.inp - OK ( 1.11 sec) fdeb_7.inp - OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/DFTB/regtest (186 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-1 (197 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 19.38 sec) acid_water_meta.inp -79.84585655596914 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-meta (181 of 251) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/SE/regtest_2 (198 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490618 OK ( 13.11 sec) H2O-02.inp -17.157097357548071 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-2 (182 of 251) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-1 (199 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113609 OK ( 2.79 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.45 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.10 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.43 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.36 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.28 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.29 sec) dftd3src1.inp -0.02610167828267 OK ( 5.84 sec) dftd3src2.inp -0.01190472610032 OK ( 8.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dft-vdw-corr-1 (185 of 251) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-2 (200 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260901 OK ( 3.29 sec) 2gly_IT-NEB-CV.inp -1.78745287542747 OK ( 4.86 sec) 2gly_IT-NEB-CV-res.inp -1.79824935562061 OK ( 1.79 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295013287 OK ( 8.38 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84518183321001 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-4 (180 of 251) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-2-erf (201 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.20 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.18 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.23 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.22 sec) epc_1.inp -5.77019903377017 OK ( 0.26 sec) epc_2.inp -5.77017237051011 OK ( 0.21 sec) epc_3.inp -5.77019903377017 OK ( 0.29 sec) epc_4.inp -5.77021119370205 OK ( 0.26 sec) fdeb_1.inp - OK ( 1.08 sec) fdeb_2.inp - OK ( 1.36 sec) fdeb_3.inp - OK ( 0.93 sec) fdeb_4.inp - OK ( 1.37 sec) fdeb_5.inp - OK ( 1.01 sec) fdeb_6.inp - OK ( 1.28 sec) fdeb_7.inp - OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/xTB/regtest (187 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-md-lgvregion (202 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615062 OK ( 1.53 sec) HeH-cdft-secant.inp -2.43380161366958 OK ( 2.34 sec) HeH-cdft-broyden-bt1.inp -2.43247404298078 OK ( 3.58 sec) HeH-cdft-broyden-bt2.inp -2.43226496743071 OK ( 3.66 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270784628759 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-4-1 (190 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-2-swave (203 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.23 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.47 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.05 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.05 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.16 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.00 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.91 sec) argon.inp -0.211229963864E+00 OK ( 0.84 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.75 sec) water_1.inp 0.374760458659E-02 OK ( 0.88 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.12 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.16 sec) water_2.inp 0.268336530288E-02 OK ( 0.99 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-1-1 (192 of 251) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.35 sec) crys_per_qmmm_anal.inp -0.03306937253923 OK ( 1.97 sec) crys_per_qmmm_spln.inp -0.03306936689201 OK ( 2.14 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.35 sec) acn-qmmm-re.inp -14.78512402428031 OK ( 0.73 sec) acn-conn-1.inp -291.98859134029658 OK ( 2.52 sec) wat_nacl.inp -16.691503876247435 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-4 (191 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-8 (204 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-2 (205 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.78 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.06 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.91 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.08 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.10 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.86 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.02 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 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 ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-14 (194 of 251) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-eda (206 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728838 OK ( 2.44 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.47 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475110 OK ( 6.57 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-gapw (189 of 251) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-gauss (207 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.14 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.16 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.16 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.27 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.67 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.56 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.62 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.19 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.51 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.41 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.23 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.78 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.84 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-10 (195 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-3 (208 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.76 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.93 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.61 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-chi-1 (193 of 251) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 1.63 sec) water-cdft-1.inp 7.980507208154 OK ( 0.43 sec) water-cdft-2.inp 7.980507208154 OK ( 0.47 sec) water-cdft-3.inp 7.980507208154 OK ( 0.37 sec) water-cdft-4.inp 7.980507208154 OK ( 0.64 sec) water-cdft-5.inp 7.980507208154 OK ( 0.40 sec) water-cdft-6.inp 7.980507208154 OK ( 0.43 sec) water-cdft-9.inp 9.993315307080 OK ( 4.75 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-2020-08-08_12-32-28/tests/QS/regtest-cdft-1 (197 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-epr-2 (209 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-1-vib (210 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 0.89 sec) h2o_ot_refine_2.inp -17.09533893327900 OK ( 0.78 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.87 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.92 sec) o2_ot_refine_1.inp -31.50322326962597 OK ( 1.27 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 1.33 sec) o2_ot_refine_diis_1.inp -31.68975974949755 OK ( 1.53 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 1.34 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.18 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-refine (196 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-all-electron (211 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.73 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.69 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.69 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.93 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.48 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.83 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.55 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.67 sec) Si_tersoff_qmmm.inp -3418.06809308969923 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/SE/regtest_2 (198 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-1 (212 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.31 sec) NO2-ROKS.inp -203.77833570926921 OK ( 2.52 sec) C-levelshift.inp -37.44694658478151 OK ( 1.30 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 3.69 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gapw-2 (200 of 251) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FARMING/regtest-1 (213 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030323 OK ( 1.31 sec) langevin_regions-2.inp -34.29678091855389 OK ( 1.26 sec) langevin_regions-3.inp -34.28350497030323 OK ( 1.24 sec) langevin_regions-4.inp -34.28727330166339 OK ( 1.26 sec) langevin_regions-5.inp -34.36743843099623 OK ( 1.76 sec) langevin_regions-6.inp -34.36335813031118 OK ( 1.83 sec) langevin_regions-7.inp -34.37404120268269 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-md-lgvregion (202 of 251) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FE/regtest-1 (214 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008402 OK ( 6.81 sec) Li.inp -7.442887463667493 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mp2-1 (199 of 251) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-9 (215 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/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-2020-08-08_12-32-28/tests/Fist/regtest-gauss (207 of 251) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-refine-3 (216 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566769 OK ( 16.86 sec) C2H4_GRRM.inp -13.92453880694773 OK ( 0.32 sec) h2o_GRRM.inp 1465.675518 OK ( 3.01 sec) C2H4_frozen_GRRM.inp -13.92453880694773 OK ( 0.36 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.00 sec) C2H4_SCINE.inp -13.13721155240747 OK ( 0.81 sec) h2o_SCINE.inp 1465.675518 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-gpw-9 (188 of 251) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-11 (217 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.42 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.47 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.46 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.32 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.42 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.36 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.44 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.52 sec) HeH-cdft-5.inp 0.1451730892921 OK ( 0.75 sec) HeH-cdft-6.inp 0.1451730892921 OK ( 0.80 sec) HeH-cdft-7.inp 0.1451730892921 OK ( 0.76 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.33 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-2 (205 of 251) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-as (218 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054616 OK ( 10.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-eda (206 of 251) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rtp-1 (219 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795369 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860537 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633004 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229218 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652390 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177299 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124780 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163768 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137750 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772544 OK ( 2.13 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145250 OK ( 1.94 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380872 OK ( 2.10 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-2-erf (201 of 251) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-13 (220 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.69 sec) farming-2.inp - OK ( 0.68 sec) farming-3.inp - OK ( 0.61 sec) farming-4.inp - OK ( 0.67 sec) farming-5.inp - OK ( 0.73 sec) farming-6.inp - OK ( 0.63 sec) farming-7.inp - OK ( 0.70 sec) farming-8.inp - OK ( 0.72 sec) farming-9.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FARMING/regtest-1 (213 of 251) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-3 (221 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880827 OK ( 1.81 sec) wfn_ex2.inp -636.12635360967988 OK ( 1.71 sec) wfn_ex3.inp -636.12635356504154 OK ( 1.64 sec) wfn_ex4.inp -636.12635359101148 OK ( 1.78 sec) H2O-4.inp -636.04298707299563 OK ( 2.83 sec) LiH.inp 1.045281E+01 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-3 (208 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-2 (222 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328614 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429053 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743866 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732479 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989873 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531198 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490552 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-2-swave (203 of 251) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-3-1 (223 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.82 sec) G87_2.inp -0.145433971013E+01 OK ( 2.73 sec) G96.inp -0.136974966200E+01 OK ( 2.79 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.90 sec) water.inp -0.217671791223E-04 OK ( 1.02 sec) water_vel.inp 0.326955141887E-03 OK ( 0.82 sec) water_2.inp 0.210987116850E-02 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-8 (204 of 251) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mom-1 (224 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-9 (215 of 251) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-1 (225 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088566 OK ( 2.81 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104147 OK ( 2.59 sec) H2O-hybrid-pbe0.inp -76.31995335312661 OK ( 2.62 sec) H2O-hybrid-b3lyp.inp -76.37338940401844 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hybrid-1 (212 of 251) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.42 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.29 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-epr-2 (209 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-3 (226 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.70 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.50 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-all-electron (211 of 251) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.48 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.51 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232667 OK ( 0.73 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232667 OK ( 0.65 sec) h2o_ot_refine_3.inp -17.08884672065211 OK ( 0.26 sec) h2o_ot_refine_4.inp -17.11857283464187 OK ( 0.26 sec) o2_ot_refine_3.inp -31.60858514413142 OK ( 0.41 sec) o2_ot_refine_4.inp -31.58768162895719 OK ( 0.34 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.16 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.18 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-refine-3 (216 of 251) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/optimize_input/regtest-1 (227 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-spin-spin-1 (228 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-properties/resp (229 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.22 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 ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-11 (217 of 251) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-2 (230 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.39 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.68 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/optimize_input/regtest-1 (227 of 251) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-1 (231 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 1.48 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 0.68 sec) H2-rtp.inp -0.90223968349591 OK ( 0.90 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.14 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.84 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rtp-1 (219 of 251) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-field (232 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153343 OK ( 0.81 sec) He_pao_initguess_exp.inp -2.888972913350786 OK ( 0.46 sec) He_pao_initguess_fock.inp -2.888972913350786 OK ( 0.55 sec) He_pao_initguess_rotinv.inp -2.888972913350786 OK ( 0.60 sec) He_pao_initguess_gth.inp -2.888972913350786 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-pao-3 (226 of 251) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FE/regtest-3 (233 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.44 sec) H-0.inp -0.319258384771667 OK ( 0.05 sec) H2-0.inp -0.993280881213762 OK ( 0.11 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SE/regtest-3-1 (231 of 251) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-optbas (234 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775244 OK ( 1.04 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.18 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.18 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-1 (225 of 251) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-linearscaling (235 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.67 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.73 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FE/regtest-1 (214 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SWARM/regtest-glbopt-1 (236 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-field efield.inp - OK ( 0.15 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-field (232 of 251) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.79 sec) ch4-gapw-issc-2.inp 0.1124123675279342E+01 OK ( 0.90 sec) no-gapw-issc-1.inp 0.2411285288279982E+03 OK ( 0.85 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.37 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.78 sec) he-polar-1.inp 0.136258E+02 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-spin-spin-1 (228 of 251) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/TAMC/regtest (237 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS (238 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.62 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 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 ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-13 (220 of 251) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-3 (239 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615062 OK ( 1.42 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 1.93 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.08 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572908 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-cdft-3-1 (223 of 251) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lsroks (240 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 1.90 sec) be.inp -14.49107600944466 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-as (218 of 251) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-lrigpw (241 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.82 sec) h2o_pbe_mom_s1.inp -16.95846444426298 OK ( 0.71 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.79 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.79 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 0.90 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.76 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-mom-1 (224 of 251) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FE/regtest-2 (242 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.36 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.40 sec) vib-mixed.inp 2160.693948 OK ( 3.03 sec) dip-mixed.inp -17.248506334913063 OK ( 0.75 sec) vib-int-mixed.inp 2284.489403 OK ( 12.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ot-1-vib (210 of 251) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.21 sec) 2gly_DIIS-NEB.inp -2.62726002522034 OK ( 1.38 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.90 sec) 2gly_DIIS-SD-2.inp -1.06490775790869 OK ( 1.11 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.25 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-2 (222 of 251) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-fftw (243 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.52 sec) CH3OH_periodic.inp 2.456029 OK ( 0.42 sec) graphite.inp -1.073313 OK ( 2.49 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.38 sec) graphite_REPEAT.inp 0.006058 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-properties/resp (229 of 251) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.29 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.97 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-3 (221 of 251) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-libxc (244 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.53 sec) w3-filter.inp -51.14051793254045 OK ( 0.94 sec) w3-filter-2.inp -78.30555080313955 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-linearscaling (235 of 251) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sto (245 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-laplace-mp2-cubic (246 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.27 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28421729E-01 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/SWARM/regtest-glbopt-1 (236 of 251) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.78 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/NEB/regtest-3 (239 of 251) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097196 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QMMM/QS/regtest-lrigpw (241 of 251) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-4 (247 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lsroks O2.inp -31.43642997434280 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-lsroks (240 of 251) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-trustr (248 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nlmo (249 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/ATOM/regtest-libxc (244 of 251) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-ri (250 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-gal19 (251 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983699 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-fftw (243 of 251) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171377 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/Fist/regtest-gal19 (251 of 251) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.22 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nmr-2 (230 of 251) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FE/regtest-2 (242 of 251) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.46 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/FE/regtest-3 (233 of 251) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/TAMC/regtest dimer.inp -31.336010747666549 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/TAMC/regtest (237 of 251) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845335 OK ( 1.32 sec) opt-1.inp -.46916008E+03 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-optbas (234 of 251) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sto H2O_t1.inp -75.65968909943710 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-sto (245 of 251) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS C.inp -5.33863059845550 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS (238 of 251) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593377 OK ( 5.44 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846886327 OK ( 5.68 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957457522 OK ( 3.61 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900224 OK ( 3.56 sec) Cubic_RPA_CH3.inp -7.414901056475381 OK ( 6.51 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386949145 OK ( 4.99 sec) RPA_kpoints_H2O.inp -17.384612021187756 OK ( 25.14 sec) RPA_kpoints_H2O_batched.inp -17.384612021187763 OK ( 39.73 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520753 OK ( 8.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-rpa-cubic-scaling (162 of 251) done in 107.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911041 OK ( 0.71 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911041 OK ( 0.83 sec) H2O-dft-ls-PROOT3.inp -17.031737715858668 OK ( 0.59 sec) H2O-dft-ls-PROOT4.inp -17.031737702676619 OK ( 0.59 sec) H2O-dft-ls-PROOT5.inp -17.031737600350898 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154914 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154914 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154914 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154836 OK ( 0.53 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161348 OK ( 0.53 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911041 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911041 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154910 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154917 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154917 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154917 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-dm-ls-scf-4 (247 of 251) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 7.56 sec) Si-nlmos.inp 118.5296581662 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-nlmo (249 of 251) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718736 OK ( 7.33 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944184 OK ( 7.64 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944176 OK ( 7.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-ri-laplace-mp2-cubic (246 of 251) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781762 OK ( 7.60 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 17.67 sec) water-ionic-md-cauchy.inp -33.942337065602878 OK ( 3.03 sec) ice-block-diag-trustr.inp -137.557304501041529 OK ( 10.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-almo-trustr (248 of 251) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359093 OK ( 2.31 sec) H2O-hfx-identity.inp -75.70775582876362 OK ( 2.20 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303449064 OK ( 9.95 sec) H2O-hybrid-b3lyp.inp -76.15358900494070 OK ( 0.84 sec) CH-hfx-ri-mo.inp -37.91967383839867 OK ( 0.67 sec) CH-hfx-ri-rho.inp -38.26006228355958 OK ( 4.79 sec) CH3-ADMM.inp -7.36918928538412 OK ( 3.72 sec) CH3-hfx-converged.inp -7.21317273072396 OK ( 12.52 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949180524 OK ( 18.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/tests/QS/regtest-hfx-ri (250 of 251) done in 59.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-08-08_12-32-28 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=91.27, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=34.184400000000004, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=24.86200000000001, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=13.961999999999936, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.26, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.802000000000007, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3303 Total number of tests 3303 GREPME 0 0 3303 0 3303 X Summary: correct: 3303 / 3303; 14min Status: OK -------------------------------------------------------------------------- Regtest took 818.00 seconds. -------------------------------------------------------------------------- Sat Aug 8 12:46:05 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-08-08 12:46:05+00:00