StartDate: 2020-01-23 19:59:39+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: c1d396cdd703dba50d9dc03ed5861f26376b3175 CommitTime: 2020-01-23 17:35:09 +0000 CommitAuthor: Sergey Chulkov CommitSubject: Pass individual components of p_env to subroutines instead of p_env itself 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 278.5kB Step 1/10 : FROM ubuntu:18.04 18.04: Pulling from library/ubuntu 5c939e3a4d10: Already exists c63719cdbe7a: Already exists 19a861ea6baf: Already exists 651c9d2d6c4f: Already exists Digest: sha256:8d31dad0c58f552e890d68bbfb735588b6b820a46e459672d96e585871acc110 Status: Downloaded newer image for ubuntu:18.04 ---> ccc6e87d482b Step 2/10 : ARG GCC_VERSION=8 ---> Using cache ---> 92a10f8ddc1a Step 3/10 : ARG LIBINT_LMAX=5 ---> Using cache ---> 5ff93f7fd80d Step 4/10 : USER root ---> Using cache ---> 5356dbcf07d3 Step 5/10 : RUN 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 unzip wget zlib1g-dev gcc-${GCC_VERSION} g++-${GCC_VERSION} gfortran-${GCC_VERSION} fftw3-dev libopenblas-dev liblapack-dev libgsl-dev libhdf5-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 3a8c8b9ad4c6 Step 6/10 : RUN ln -sf gcc-${GCC_VERSION} /usr/bin/gcc && ln -sf g++-${GCC_VERSION} /usr/bin/g++ && ln -sf gfortran-${GCC_VERSION} /usr/bin/gfortran ---> Using cache ---> 6a7328a09332 Step 7/10 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> a18b423405b4 Step 8/10 : COPY ./scripts ./scripts ---> 689c55f1dfd5 Step 9/10 : COPY ./install_cp2k_toolchain.sh . ---> b65096f4ba6a Step 10/10 : 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 385bc5eed141 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 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-0.3.6.tar.gz: OK Checksum of OpenBLAS-0.3.6.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 390.00 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 160.00 seconds. Step libsmm took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.14.tar.gz: OK Checksum of libxsmm-1.14.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.14 Step libxsmm took 67.00 seconds. Step scalapack took 0.00 seconds. WARNING: (./scripts/install_elpa.sh, line 28) MPI is disabled, skipping elpa installation Step ptscotch took 0.00 seconds. Step parmetis took 0.00 seconds. Step metis 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-1.12.2.tar.gz: OK Checksum of spglib-1.12.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.12.2 Step spglib took 3.00 seconds. ==================== Finding hdf5 from system paths ==================== path to pkg-config is /usr/bin/pkg-config Step hdf5 took 0.00 seconds. ==================== 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 11.00 seconds. Step sirius took 0.00 seconds. ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.sopt Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.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="sopt sdbg ssmp" 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 385bc5eed141 ---> 37990058910c Successfully built 37990058910c Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc8-arch-132:gittree-e902854-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-e902854-buildargs-1e040eb Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 37990058910c Step 3/9 : WORKDIR /workspace ---> Running in a4467aa8d9c5 Removing intermediate container a4467aa8d9c5 ---> 21f9d53b63e5 Step 4/9 : COPY ./scripts/install_basics.sh . ---> e54c9ae0746b Step 5/9 : RUN ./install_basics.sh ---> Running in 4e9efd39aac3 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 ... 16955 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.27-3ubuntu1_all.deb ... Unpacking locales (2.27-3ubuntu1) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1) ... 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. Processing triggers for libc-bin (2.27-3ubuntu1) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. Removing intermediate container 4e9efd39aac3 ---> 5707515da7ae Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 4f35e2a0d85b Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 2d9e9bfe7a8e './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' Warming cache by trying to compile... done. Trying to run regtests which lack reference values... done. Removing intermediate container 2d9e9bfe7a8e ---> f64177bd8c0b Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 6017dabb098c Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 6839118cbc2f Removing intermediate container 6839118cbc2f ---> 2fca7ef42eb8 Successfully built 2fca7ef42eb8 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc8-arch-132:gittree-7e42f71-buildargs-ee6723f Pushing image cp2k-gcc8... done. #################### Running Image cp2k-gcc8 #################### ========== Fetching Git Commit ========== CommitSHA: c1d396cdd703dba50d9dc03ed5861f26376b3175 CommitTime: 2020-01-23 17:35:09 +0000 CommitAuthor: Sergey Chulkov CommitSubject: Pass individual components of p_env to subroutines instead of p_env itself ========== Running Test ========== ========== 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 Thu Jan 23 20:25:39 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39 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 noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: c1d396cdd703dba50d9dc03ed5861f26376b3175 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr: e4db53ef9f983fcfda72edc747d598935038b77d CommitTime: 2020-01-23 17:35:09 +0000 CommitAuthor: Sergey Chulkov CommitAuthorEmail: schulkov@lincoln.ac.uk CommitSubject: Pass individual components of p_env to subroutines instead of p_env itself --------------------------- 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 65536 65536 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 115610 115610 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 -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=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-1.14/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(DFLAGS) FCFLAGS = -march=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-1.14/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/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-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/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 8.3.0-6ubuntu1~18.04.1) 8.3.0 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 8.3.0-6ubuntu1~18.04.1) 8.3.0 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) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- 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-2020-01-23_20-25-39/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 (0x00007fd992ffb000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fd98ec5a000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fd98ea56000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fd98e837000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fd98e435000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fd98e22e000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fd98bf88000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fd98bbff000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007fd98b786000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fd98b3e8000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fd98b1b9000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fd98afa1000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fd98abb0000) /lib64/ld-linux-x86-64.so.2 (0x00007fd992dd6000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007fd98a7d1000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fd98a591000) -------------------------------------------------------------------------- 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 QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 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 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/test/UNIT/parallel_rng_types_unittest (1 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/UNIT/parallel_rng_types_unittest (1 of 243) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/test/UNIT/libcp2k_unittest (2 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-gapw (3 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rs-dhft (4 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sos-mp2-lr (5 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/UNIT/libcp2k_unittest (2 of 243) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rpa-lr (6 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-lr (7 of 243) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-xastdp (8 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-negf (9 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-negf-fft (10 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-rpa-axk (11 of 243) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-rpa-rse (12 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-hirshfeld (13 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-embed (14 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pod (15 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-debug-1 (16 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-debug-2 (17 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-debug-3 (18 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 2.06 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.42 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.43 sec) HeH-cdft-3.inp 1.197176163429 OK ( 0.46 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-hirshfeld (13 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-diag (19 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143329 OK ( 7.03 sec) H2O-srLDAlrMP2.inp -14.953293495365946 OK ( 8.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rs-dhft (4 of 243) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-1 (20 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775047 OK ( 13.86 sec) Cubic_RPA_RSE_H2.inp -1.174786326067125 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-rpa-rse (12 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-2 (21 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455503 OK ( 14.10 sec) H2O-sos-mp2-lr.inp -16.861066997408084 OK ( 12.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sos-mp2-lr (5 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-3 (22 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265885 OK ( 8.44 sec) H2O-mp2-gpw-lr.inp -16.964068900743449 OK ( 6.08 sec) H2O-ri-mp2-lr.inp -16.861821881785904 OK ( 8.88 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033288 OK ( 18.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-lr (7 of 243) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-4 (23 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621665 OK ( 8.19 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018880 OK ( 6.64 sec) H2O-rpa-axk-lr.inp -16.840956522841118 OK ( 19.20 sec) H2O-rpa-cubic-lr.inp -16.867724875200434 OK ( 11.20 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482710980 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rpa-lr (6 of 243) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-5 (24 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-negf li_chain.inp - OK ( 56.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-negf (9 of 243) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-strong (25 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 2.10 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.56 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 0.69 sec) H2O-32-xtb-ls-4.inp -92.315984055511109 OK ( 1.20 sec) H2O-32-xtb-ls-5.inp -92.315984901303807 OK ( 0.95 sec) H2O-32-xtb-ls-6.inp -92.315984055511109 OK ( 0.75 sec) H2O-32-xtb-ls-7.inp -92.315984880742988 OK ( 0.74 sec) H2O-32-xtb-ls-8.inp -92.315984904027999 OK ( 1.03 sec) H2O-xtb-tc2-1.inp -92.315984177974585 OK ( 1.00 sec) H2O-xtb-tc2-2.inp -92.315984177974826 OK ( 1.08 sec) H2O-32-xtb-trs4.inp -46.150675498716275 OK ( 0.58 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716282 OK ( 0.96 sec) h2o_vib.inp 1465.675518 OK ( 4.24 sec) tmol.inp -41.908538858132410 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-4 (23 of 243) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-5 (26 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 67.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-negf-fft (10 of 243) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Pimd/regtest-1 (27 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411405320 OK ( 37.34 sec) RPA_AXK_H2O_svd.inp -17.230359328505770 OK ( 36.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-rpa-axk (11 of 243) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.28 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 3.58 sec) H2O-field.inp - OK ( 8.53 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.10 sec) HF-field.inp -5.62817044142933 OK ( 2.13 sec) HF-field-gopt.inp -5.66007154668976 OK ( 0.94 sec) HF-field-debug.inp - OK ( 12.05 sec) HF-dfilter-debug.inp - OK ( 7.00 sec) HF-dfield-gopt.inp -5.66113975858254 OK ( 3.39 sec) HF-dfield.inp -5.66099020967573 OK ( 1.14 sec) HF-dfield-debug.inp - OK ( 6.68 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.15 sec) HF-loc-field-gopt.inp -5.66976248389203 OK ( 1.32 sec) HF-loc-field-debug.inp - OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-2 (21 of 243) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-grad (29 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Pimd/regtest-2 (28 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.30 sec) h2o_rtp.inp -5.76549019125162 OK ( 6.99 sec) h2o_emd.inp -5.76683221361978 OK ( 3.54 sec) si8_wan.inp -14.36403406798002 OK ( 2.81 sec) si_kp.inp -14.75266668089120 OK ( 6.04 sec) tmol.inp -41.90853885813245 OK ( 1.22 sec) ch2o.inp -7.84456570305607 OK ( 0.21 sec) ch2o_print.inp -7.84456570305607 OK ( 0.53 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.10 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.88 sec) ch2o_loc.inp -13.55045387785701 OK ( 1.68 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.94 sec) si_print.inp -14.75266668088225 OK ( 5.94 sec) si_band.inp -14.75266668088225 OK ( 5.21 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.37 sec) graphite-stm.inp -7.91352193418519 OK ( 6.06 sec) si_dos.inp -14.75266668088225 OK ( 4.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-3 (22 of 243) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kp-2 (30 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 12.97 sec) bn.inp -50.599959228858154 OK ( 10.74 sec) BNH2-sheet.inp -13.641848381243719 OK ( 13.52 sec) FH-chain.strong.inp -98.638850796080760 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-strong (25 of 243) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-2 (31 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 1.19 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.27 sec) He2H-cdft-state-1b.inp 0.515235783262 OK ( 5.58 sec) He2H-cdft-state-2a.inp 1.994632273702 OK ( 5.11 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 2.16 sec) He2H-mixed-cdft-1.inp -6.84813719582152 OK ( 1.91 sec) He2H-mixed-cdft-2.inp -7.90368523997864 OK ( 1.66 sec) He2H-mixed-cdft-3.inp -5.78009324693844 OK ( 1.73 sec) He2H-mixed-cdft-4.inp -6.73674733884725 OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-5 (26 of 243) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt-2 (32 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 48.74 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 53.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-debug-3 (18 of 243) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt-3 (33 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.55 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.37 sec) ch2o_lsd.inp -7.19650182424156 OK ( 2.03 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.04 sec) tmol.inp -41.90853885813245 OK ( 0.93 sec) h2.inp -1.03458111733093 OK ( 0.39 sec) h2o-md.inp -185.14802701318186 OK ( 15.06 sec) h2o_str.inp -5.76547341028092 OK ( 5.44 sec) h2o-atprop.inp -185.16704903931227 OK ( 16.17 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.85 sec) si_geo.inp -14.55678348854956 OK ( 3.93 sec) si_kp.inp -14.75431646498811 OK ( 49.88 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-1 (20 of 243) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-p-efield (34 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 13.18 sec) h2o_polar.inp 0.164538039001E+02 OK ( 17.13 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.64 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 11.41 sec) h2o_gga.inp 0.163373158128E+02 OK ( 40.09 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 44.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-debug-1 (16 of 243) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-stress (35 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846819 OK ( 2.76 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 3.32 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 3.31 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 2.00 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.45 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 2.21 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 1.82 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 2.14 sec) He2-mixed-cdft-diag-7.inp 535.869873289151 OK ( 2.08 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112515836 OK ( 2.96 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417644226 OK ( 3.04 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790114583 OK ( 2.59 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520178 OK ( 20.07 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492502 OK ( 17.31 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075420346 OK ( 23.19 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178031 OK ( 21.43 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401407 OK ( 11.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-diag (19 of 243) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-rpa (36 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 27.78 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.97 sec) H2O-B3LYP-full.inp 519.570612 OK ( 8.84 sec) H2O-B3LYP-full-restart.inp - OK ( 1.37 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 13.60 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 6.34 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 6.43 sec) Ne-pbc-truncated.inp 890.773794 OK ( 7.61 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 7.95 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 22.67 sec) CH3-PBE-uks.inp 265.243216 OK ( 23.91 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.98 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 6.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-xastdp (8 of 243) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kg (37 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 16.68 sec) hellium-pbe-4A.inp -4.96152027219960 OK ( 35.88 sec) hellium-pbe-5A.inp -4.96149931114539 OK ( 32.31 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 19.94 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 53.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pod (15 of 243) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ec (38 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918429 OK ( 9.15 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918434 OK ( 11.10 sec) CH3-BP-CAUCHY.inp -7.34857884918430 OK ( 10.94 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959430 OK ( 6.94 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 15.94 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 5.69 sec) O2-triplet-ADMMS.inp -31.32005439172335 OK ( 37.54 sec) MD-1.inp -8.05212222523745 OK ( 25.37 sec) H2-geo-ALL.inp -1.15504228285264 OK ( 18.29 sec) MD-2-ALL.inp -8.05318571872187 OK ( 19.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-gapw (3 of 243) done in 166.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 17.84 sec) ch2o_t2.inp 0.241502E+00 OK ( 22.70 sec) ch2o_t3.inp 0.183087E+00 OK ( 12.08 sec) ch2o_t4.inp 0.241502E+00 OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt-3 (33 of 243) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-8 (40 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071195 OK ( 40.84 sec) ice.inp -46.31849039679944 OK ( 13.20 sec) ice2.inp -46.30633640977950 OK ( 38.80 sec) Ru_geo.inp -7.01246011345595 OK ( 24.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/xTB/regtest-5 (24 of 243) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-2-3 (41 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331182012E+02 OK ( 41.53 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 48.72 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 22.76 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 57.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-debug-2 (17 of 243) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sccs-3 (42 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-4 (39 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455720 OK ( 16.00 sec) H2O_grad_gpw.inp -16.990049558276343 OK ( 15.89 sec) H2_H2_no_freeHFX.inp -2.307711033963851 OK ( 10.28 sec) O2_dyn.inp -31.519145469519430 OK ( 10.39 sec) O2_dyn_mme.inp 0.50585916 OK ( 18.07 sec) CH_dyn_screen.inp -5.700371305166610 OK ( 14.15 sec) MOM_MP2_geoopt.inp -13.969021662249434 OK ( 12.87 sec) H2O_MD_mme.inp -17.056807611794611 OK ( 26.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-grad (29 of 243) done in 128.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 14.56 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 18.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sccs-3 (42 of 243) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-5 (43 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx (44 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50931674E+00 OK ( 12.37 sec) H2O_stress_numdiag_mme.inp 7.69739708E-02 OK ( 16.05 sec) H2_stress_num.inp -3.92969741E+00 OK ( 21.26 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 15.78 sec) CH3_stress_an.inp 1.66383006E+01 OK ( 15.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-stress (35 of 243) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-2 (45 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.53 sec) H2O-sl.inp -16.68704759380182 OK ( 2.25 sec) H2O-lsd-c.inp -16.68704759380187 OK ( 1.46 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 2.37 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 2.06 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-2 (45 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-7-1 (46 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385546181 OK ( 15.81 sec) H2O_H2_pbe_mp2.inp -18.317851247004683 OK ( 21.21 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670578509 OK ( 7.44 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805911498 OK ( 68.97 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711928 OK ( 10.09 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558195 OK ( 9.73 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 18.53 sec) H2O_H2_pbe_grid.inp -18.324624975505667 OK ( 16.11 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387300 OK ( 7.93 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378220 OK ( 7.66 sec) H_H_given_embed.inp -0.490806789474797 OK ( 3.49 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765785 OK ( 26.55 sec) H2O_H2_pbe_FAB.inp -18.382658543409889 OK ( 25.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-embed (14 of 243) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mom-2 (47 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376190 OK ( 10.58 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244183 OK ( 8.62 sec) RI_RPA_CH3.inp -7.415612316023352 OK ( 11.95 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 9.03 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 4.70 sec) RI_RPA_H2O_minimax.inp -17.145691263471395 OK ( 9.55 sec) RI_RPA_H2O_PBE0.inp -17.122863632433717 OK ( 11.18 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055664 OK ( 13.86 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745281 OK ( 5.09 sec) RI_RPA_H2O_svd.inp -17.145632690184989 OK ( 9.69 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844335 OK ( 8.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-rpa (36 of 243) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gw (48 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kg H2_MD.inp -3.154884784460051 OK ( 16.19 sec) H2_MD-2.inp -3.154887634229382 OK ( 11.26 sec) H2_MD-3.inp -2.128219657577904 OK ( 9.26 sec) H2-libxc.inp -3.045352311648388 OK ( 0.84 sec) H2-libxc-ot.inp -3.045352311439546 OK ( 3.02 sec) H2-libxc-diag.inp -3.045352311652290 OK ( 1.54 sec) geo-phase-1.inp -2.229629661241836 OK ( 19.54 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715086489010 OK ( 1.01 sec) H2_KG-2.inp -3.226998634423531 OK ( 4.19 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 1.21 sec) H2_H2O-xcLLP.inp -18.143534964747051 OK ( 1.25 sec) H2_H2O-xcPW86.inp -18.143043340247029 OK ( 1.20 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 1.21 sec) H2_H2O-xcT92.inp -18.143724634599977 OK ( 1.31 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 1.80 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.67 sec) H2-none.inp -3.359679767328013 OK ( 2.61 sec) H2_H2O-vdW.inp -18.149003390914356 OK ( 1.40 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.78 sec) H2_H2O-kglri.inp -18.315743011731815 OK ( 6.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kg (37 of 243) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rel (49 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387625 OK ( 1.29 sec) H2_H2O_ec.inp -18.464108628166418 OK ( 3.19 sec) H2_H2O_ecprim.inp -18.407102543305758 OK ( 2.78 sec) 2H2O_ecmao.inp -34.083890171064482 OK ( 13.87 sec) 2H2O_ecmao2.inp -34.502458683444644 OK ( 64.09 sec) H2O_ec.inp -17.262953794246062 OK ( 2.52 sec) HF_ec_dipole.inp -24.891706036835412 OK ( 7.37 sec) HF_ec_field.inp -24.890870603139518 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ec (38 of 243) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-qps (50 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861024 OK ( 2.81 sec) H2O-field-gopt-lsd.inp -16.84348812830035 OK ( 5.43 sec) H2O-field.inp -15.90320150373299 OK ( 0.88 sec) H2O-field-lsd.inp -15.92914916395198 OK ( 1.22 sec) HF-field.inp -24.70767796237126 OK ( 5.17 sec) HF-field-gopt.inp -24.70292863028885 OK ( 14.98 sec) HF-field-debug.inp - OK ( 27.51 sec) HF-dfilter-debug.inp - OK ( 16.77 sec) HF-dfield-gopt.inp -24.70417205608720 OK ( 10.90 sec) HF-dfield.inp -24.70404339826413 OK ( 5.66 sec) HF-dfield-debug.inp - OK ( 25.15 sec) HF-loc-field.inp -24.70412191165733 OK ( 6.70 sec) HF-loc-field-gopt.inp -24.72100063320893 OK ( 16.63 sec) HF-loc-field-debug.inp - OK ( 12.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-p-efield (34 of 243) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sccs-1 (51 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 2.54 sec) H2O_pao_exp.inp -17.202700832965448 OK ( 8.48 sec) H2O_pao_fock.inp -17.202700809205723 OK ( 18.98 sec) H2O_pao_rotinv.inp -17.202692125256217 OK ( 46.62 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 1.09 sec) H2O_pao_gth.inp -17.202684748184769 OK ( 19.85 sec) H2O_pao_exp_cluster.inp -17.202700830164307 OK ( 1.35 sec) H2O_pao_exp_cluster_sp.inp -17.202700788021833 OK ( 1.00 sec) H2O_pao_exp_sp.inp -17.202699939204809 OK ( 1.10 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.32 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 3.62 sec) H2O_pao_fock_hybrid.inp -17.202700806798685 OK ( 6.05 sec) H2O_pao_rotinv_hybrid.inp -17.202694081309126 OK ( 16.47 sec) H2O_pao_gth_hybrid.inp -17.202681595944725 OK ( 2.47 sec) H2O_ref2.inp -17.202822380853693 OK ( 1.79 sec) H2O_pao_rotinv_restart.inp -17.202811345530634 OK ( 1.96 sec) H2O_pao_check_grad.inp - OK ( 10.20 sec) H2O_pao_mixing.inp -17.204697953022382 OK ( 14.45 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-2 (31 of 243) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kp-1 (52 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 26.34 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 25.64 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 39.36 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 25.75 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 30.88 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 26.12 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 18.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt-2 (32 of 243) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kp-3 (53 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646948 OK ( 3.45 sec) si8_kerker.inp -31.15224294850918 OK ( 3.42 sec) si8_pulay.inp -31.16058546016076 OK ( 3.25 sec) si8_broy.inp -31.14863007616837 OK ( 3.31 sec) si8_pulay_md.inp -31.16148751725106 OK ( 12.51 sec) si8_pulay_skip.inp -31.16145405088854 OK ( 5.49 sec) si8_pulay_reduce.inp -31.16058546016097 OK ( 3.28 sec) si8_pulay_restore.inp -31.16058546016197 OK ( 3.19 sec) si8_pulay_inverse.inp -31.16058546016097 OK ( 3.23 sec) si8_pulay_inv_dbcsr.inp -31.16058546015921 OK ( 3.30 sec) si8_pulay_off.inp -33.01431207828750 OK ( 3.55 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982243 OK ( 3.13 sec) si8_pulay_mocubes.inp -31.16058546016077 OK ( 3.32 sec) si7c_kerker_test4.inp -32.89092890918081 OK ( 4.10 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 3.81 sec) si7c_pulay_gapw.inp -32.83710556023740 OK ( 5.30 sec) si7c_broy_gapw.inp -32.76991775855269 OK ( 5.62 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205774 OK ( 6.94 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.45 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871447 OK ( 6.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-5 (43 of 243) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-slab (54 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 5.08 sec) hcn_ts_r.inp 0.0841824082 OK ( 4.75 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.89 sec) hcn_ts_fix_e.inp -0.0641025131 OK ( 9.69 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.39 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 9.64 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 9.24 sec) hcn_md.inp -16.50121471893113 OK ( 6.76 sec) hcn_meta_coord.inp -16.65113632018284 OK ( 7.29 sec) hcn_meta_chaincoord.inp -16.64019903523819 OK ( 6.67 sec) hcn_meta_chaincoord_kind.inp -16.64019903523811 OK ( 6.29 sec) H2O_meta_pop.inp -17.15519747417413 OK ( 5.77 sec) H2O_meta_langevin.inp -17.16840579072730 OK ( 6.95 sec) Au13ico_mtd.inp -433.32355790139241 OK ( 13.04 sec) Au12_rmsd_AB_mtd.inp -397.79481882163975 OK ( 8.62 sec) Au12_rmsd_A_mtd.inp -397.77606915975798 OK ( 8.74 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-2-3 (41 of 243) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-pseudo (55 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.65 sec) si8_broy_stm.inp -30.92831595105478 OK ( 3.33 sec) si8_broy_wc.inp 1902.3471524824 OK ( 2.26 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 3.26 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 3.51 sec) si8_broy_dav_t300.inp -30.97124289405772 OK ( 3.53 sec) si8_broy_dav_t300_r.inp -31.06536104799934 OK ( 4.95 sec) si8_broy_dav_t5000_r.inp -31.15851463826742 OK ( 3.59 sec) si8_broy_dav_t300_lsd.inp -30.97300207092895 OK ( 6.32 sec) si8_broy_std_md.inp -31.06548770704129 OK ( 8.53 sec) si8_broy_dav_md.inp -31.07283550679444 OK ( 8.27 sec) si8_broy_davsparse_md.inp -31.06607603272789 OK ( 7.82 sec) si8_broy_ch.inp -30.95911274380951 OK ( 6.09 sec) mao_1.inp -34.30168601781985 OK ( 14.35 sec) mao_2.inp -34.30168601781986 OK ( 13.83 sec) mao_3.inp -34.30168601782002 OK ( 13.91 sec) mao_4.inp -16.76483187199732 OK ( 14.80 sec) mao_5.inp -17.15424637319677 OK ( 3.97 sec) local_energy.inp -34.30165995964979 OK ( 4.85 sec) local_stress.inp -31.06560242710605 OK ( 11.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-8 (40 of 243) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/DFTB/regtest-scc (56 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 15.54 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 17.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sccs-1 (51 of 243) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/DFTB/regtest-scc-2 (57 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 44.29 sec) Ar_2.inp -1055.79170847233991 OK ( 3.40 sec) Ar_3.inp -1055.30526447110992 OK ( 4.27 sec) Al_1_4.inp -8.27931596226307 OK ( 26.29 sec) H_sym.inp - OK ( 1.39 sec) cc1.inp -45.64761389790401 OK ( 28.70 sec) cc2.inp -46.03625569798452 OK ( 30.95 sec) C_bs.inp -11.26359819449280 OK ( 2.26 sec) C_band1.inp -45.08915810859661 OK ( 10.11 sec) C_band2.inp -45.08915810859661 OK ( 9.09 sec) C_band3.inp -45.08903830930061 OK ( 11.35 sec) ccn1.inp 12.8455 OK ( 8.63 sec) ccn2.inp 12.8456 OK ( 14.27 sec) ccn3.inp 3.7586 OK ( 4.39 sec) ccn4.inp 3.7586 OK ( 7.59 sec) cc2_lri.inp -55.63725191066730 OK ( 20.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kp-2 (30 of 243) done in 235.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-3 (58 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kp-3 cc1.inp -45.38964266770501 OK ( 29.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kp-3 (53 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot (59 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413122 OK ( 11.68 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554354867 OK ( 13.24 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714816607 OK ( 17.23 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607672597 OK ( 12.95 sec) G0W0_H2O_PBE_periodic.inp -17.143194694020387 OK ( 13.07 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 9.60 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390693801 OK ( 15.50 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113819011 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gw (48 of 243) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-1 (60 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 44.32 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 43.91 sec) w512_pint_nose.inp 9.5780711530210088 OK ( 2.28 sec) w512_pint_gle.inp -3.5646497002022159 OK ( 3.61 sec) w512_pint_pile.inp 3.1079980573536781 OK ( 5.62 sec) w512_pint_piglet.inp 218.99114652708803 OK ( 37.25 sec) w512_pint_qtb_fp0.inp 3.1097152626533306 OK ( 6.10 sec) w512_pint_qtb_fp1.inp 3.1102704018036977 OK ( 7.15 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048879 OK ( 6.69 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.64 sec) he32_density.inp -2.1415575929544179E-005 OK ( 7.02 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.59 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.49 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 28.91 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 28.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Pimd/regtest-2 (28 of 243) done in 285.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.62 sec) H2O-6.inp -17.14603641576939 OK ( 0.82 sec) H2-geo-1.inp -0.58531808517904 OK ( 0.84 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.37 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.78 sec) H2-geo-4.inp -1.09108573590440 OK ( 5.12 sec) H2-geo-5.inp -1.15154865141617 OK ( 15.26 sec) Cu.inp -64.51883502592331 OK ( 1.12 sec) H2O-debug-1.inp -8.12084591824418 OK ( 2.01 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.05 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.75 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.94 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 6.60 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 16.25 sec) H2O-debug-7.inp -34.01122049553670 OK ( 13.51 sec) C2H4-meta.inp -14.34735860769279 OK ( 1.17 sec) test-pdb.inp -115.77996962493079 OK ( 3.48 sec) H2O+SC.inp - OK ( 2.85 sec) spin_restraint.inp -4.63868802467756 OK ( 3.07 sec) H2O-meta_g.inp -17.16168353864566 OK ( 4.43 sec) H2O-meta_hydro.inp -77.65379785725386 OK ( 4.62 sec) H2O-7.inp -17.14737299477586 OK ( 1.77 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.98 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.67 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.51 sec) NO2-EFG-1.inp 0.2895206349785884E+00 OK ( 1.17 sec) H2O-8.inp -16.99998002341024 OK ( 1.27 sec) H2O-9.inp -17.16151288983609 OK ( 6.67 sec) H.inp -0.40345508311902 OK ( 0.98 sec) basis_none_1.inp -17.10569678703755 OK ( 14.66 sec) basis_none_2.inp -17.11076726662864 OK ( 10.49 sec) cell-1.inp -21.0495583581 OK ( 0.96 sec) cell-2.inp -21.0496558677 OK ( 0.80 sec) He3_multi_ddapc.inp -7.33496693759561 OK ( 1.57 sec) N.inp -9.66927782045851 OK ( 0.69 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.63 sec) h2o-otdiag.inp -17.09951347001458 OK ( 2.40 sec) h2o-diag.inp -16.10105776220370 OK ( 0.38 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.90 sec) h2o-otdiag-lsd.inp -12.43939517292089 OK ( 2.67 sec) H2O-extpot.inp -17.140002715561543 OK ( 5.76 sec) H-extpot.inp 0.367583149161544 OK ( 2.63 sec) H2O-analytic_vee.inp -17.165089831978854 OK ( 7.31 sec) H2O-read_cube.inp -17.165069594465514 OK ( 3.44 sec) 2H2O_meta_welltemp.inp -34.16302155141462 OK ( 3.11 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.54 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-4 (39 of 243) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-2-1 (61 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rtp-3 (62 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089171 OK ( 2.39 sec) H2O-hfx-2.inp -75.88215405089174 OK ( 2.85 sec) H2O-hfx-3.inp -75.90339016479558 OK ( 2.48 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.38 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 7.25 sec) H2O_pw.inp -3.7204188635 OK ( 5.22 sec) 4H2O-disk.inp -301.75610704462252 OK ( 7.21 sec) 4H2O-mix-disk-ram.inp -301.75610704462326 OK ( 7.09 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462241 OK ( 16.61 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 19.23 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 12.11 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.34 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.31 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.47 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.89 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 5.77 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 11.11 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 15.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx (44 of 243) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-vdw-corr-3 (63 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rel h2o-1.inp -75.93975427734807 OK ( 6.49 sec) h2o-2.inp -75.93978939363978 OK ( 6.80 sec) h2o-3.inp -75.94409355444949 OK ( 21.72 sec) h2o-4.inp -75.95928403955843 OK ( 21.02 sec) h2o-5.inp -75.51398967192915 OK ( 19.97 sec) Hg_rel.inp -19596.66535614753229 OK ( 43.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rel (49 of 243) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-opt (64 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.41 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.56 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.82 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.49 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.58 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.58 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.54 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.64 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.17 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.40 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.45 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.26 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.16 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.43 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.02 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.96 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.48 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.73 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.45 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.31 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.67 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.79 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.84 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.51 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.21 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.28 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.56 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.28 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.33 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.55 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.66 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.58 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.45 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.55 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.45 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.42 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.36 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 6.01 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 6.30 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.30 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.44 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.53 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.76 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.25 sec) UO2-4x4x4-core-shell-debug.inp 0.0000138157 OK ( 2.27 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.52 sec) UO2-4x4x4-autofit.inp -948.240950200206498 OK ( 1.59 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.33 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.61 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.19 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.23 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-7-1 (46 of 243) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-block (65 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 21.65 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 22.54 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144971 OK ( 28.22 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 36.44 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152198 OK ( 34.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mom-2 (47 of 243) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ls-rtp (66 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.22 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.40 sec) h2o_pint_qs_nve.inp -17.137404051108660 OK ( 10.51 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 11.51 sec) h2o_pint_qs_nose_restart.inp -17.129536882845045 OK ( 10.27 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.24 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.23 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.23 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.25 sec) he32_only.inp -2.1415575929544179E-005 OK ( 53.81 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 53.38 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 51.77 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 51.38 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 51.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Pimd/regtest-1 (27 of 243) done in 331.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/SE/regtest-force-mixing (67 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083593311 OK ( 10.60 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083454636 OK ( 30.16 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 3.07 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 4.20 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 31.96 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257201 OK ( 42.88 sec) O2-triplett-ADMMS.inp -31.21968910728360 OK ( 10.33 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-qps (50 of 243) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-xc (68 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 20.93 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 21.76 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 21.63 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 22.37 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 19.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-slab (54 of 243) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-wfn-fitting (69 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.82 sec) H+.TI.inp 0.01842623370778 OK ( 0.81 sec) He2H-.inp -0.64219584509871 OK ( 0.52 sec) H+-bloechl.inp 0.01842328533394 OK ( 0.45 sec) He2H-bloechl-md.inp -0.53855807719789 OK ( 0.96 sec) He2H-bloechl.inp -0.33998448719887 OK ( 0.51 sec) H2O-bloechl.inp -17.15579833538239 OK ( 3.26 sec) H2O-bloechl-Spl.inp -17.15578542659983 OK ( 3.23 sec) H2O-bloechl-restraint.inp -17.14839328275218 OK ( 3.84 sec) CN.inp 0.751382 OK ( 0.52 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.20 sec) 2H2O_bsse.inp -0.000221 OK ( 1.47 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.03 sec) 3H2O_bsse.inp -1.271091 OK ( 3.23 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.42 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.53 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.14 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.94 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.33 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.72 sec) H2O-ata.inp -17.14619644954590 OK ( 1.17 sec) CN-lowdin.inp 1.000000 OK ( 0.85 sec) H-ROKS.inp -0.47437344090953 OK ( 0.83 sec) N-ROKS.inp -9.72861898224369 OK ( 1.31 sec) O2-ROKS.inp -31.86289250210089 OK ( 4.38 sec) H+solv1.inp -0.10460403923644 OK ( 3.01 sec) H2O-solv.inp -14.76967241572261 OK ( 2.76 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.71 sec) H2O-xc_none.inp -13.34544335665428 OK ( 1.71 sec) dynamics.inp -15.53408184173700 OK ( 0.55 sec) CH3OH.inp - OK ( 0.62 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 2.19 sec) rsgrid-dist-3.inp -16.47649111001152 OK ( 2.12 sec) dynamics-2.inp -17.19699427513456 OK ( 2.90 sec) ghost_overlap.inp -17.10554013166120 OK ( 2.19 sec) ghost_overlap_vdw.inp -17.10561530236843 OK ( 1.99 sec) NO2-mulliken.inp 1.000000 OK ( 2.67 sec) NO2-lowdin.inp 1.000000 OK ( 2.92 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 1.14 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 7.43 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571112 OK ( 16.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-3 (58 of 243) done in 113.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kp-1 c_1.inp -45.10384660417794 OK ( 8.73 sec) c_2.inp -45.68042106170798 OK ( 19.26 sec) c_3.inp -45.66762356228018 OK ( 11.44 sec) c_4.inp -45.66762356228011 OK ( 10.83 sec) c_5.inp -46.02680478900351 OK ( 6.86 sec) c_6.inp -45.65758013574589 OK ( 6.59 sec) c_gapw.inp -302.06260708401152 OK ( 14.78 sec) c_gapwxc.inp -45.66746891705033 OK ( 15.65 sec) cn_1.inp -49.27303752712927 OK ( 14.04 sec) c_dos.inp -45.65699752126766 OK ( 40.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kp-1 (52 of 243) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt-stda (71 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt (70 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.74 sec) base2.inp -4.08611630192434 OK ( 4.03 sec) base3.inp -4.08519715577319 OK ( 7.66 sec) str1.inp -4.08612900850098 OK ( 9.20 sec) str2.inp -32.67544573650540 OK ( 53.58 sec) str3.inp -4.08521550626913 OK ( 48.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/DFTB/regtest-scc-2 (57 of 243) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-libxc (72 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.44 sec) C2H4.inp -13.40449179372095 OK ( 2.22 sec) He2_ddapc_constraint.inp -5.12409717641056 OK ( 2.78 sec) He2_ddapc_constraint-2.inp -45.93898150823568 OK ( 2.36 sec) He2_ddapc_constraint-3.inp -6.83736408145317 OK ( 2.78 sec) He2_none.inp -5.14307655580283 OK ( 1.27 sec) He2_none_full_all.inp -5.14633419449010 OK ( 3.03 sec) He2_none_full_single.inp -5.14635296460526 OK ( 2.75 sec) He2_none_full_inverse.inp -5.14635321500901 OK ( 2.53 sec) He2_lumos.inp - OK ( 7.78 sec) H2O-geo-ot-evals.inp -16.79779859561357 OK ( 1.42 sec) H2O-geo-ot-mols.inp -33.56384349081981 OK ( 2.82 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 5.77 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 4.59 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 6.05 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 6.16 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 6.10 sec) H2O-geo-ot-lumo-all.inp -17.08951226957506 OK ( 4.32 sec) sic_ddapc_rt.inp -13.49756230181875 OK ( 1.10 sec) He2_ddapc_constraint-4.inp -5.11306984458349 OK ( 2.60 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 10.41 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.92 sec) sic_energy.inp -16.68885651350377 OK ( 1.14 sec) C2H4-elf.inp -13.40989428665441 OK ( 2.55 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.33 sec) He_a_xz.inp -2.79892418663782 OK ( 0.29 sec) He_a_yz.inp -2.79892418663782 OK ( 0.38 sec) He_a_xy.inp -2.79892418663782 OK ( 0.33 sec) He_a_x.inp -2.79892988624904 OK ( 0.55 sec) He_a_y.inp -2.79892988624903 OK ( 0.40 sec) He_a_z.inp -2.79892988624904 OK ( 0.40 sec) H2O-geo-dos-1.inp -17.11090886164506 OK ( 3.62 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot (59 of 243) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-2-2 (73 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718462 OK ( 5.40 sec) wfn_mix_1.inp -16.04727317022524 OK ( 2.40 sec) wfn_mix_2.inp -17.19408422718463 OK ( 10.07 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.49 sec) wfn_mix_loc-1.inp -16.86459883779199 OK ( 3.46 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 6.45 sec) wfn_mix_loc_mark-1.inp -16.75084004876636 OK ( 2.71 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.01 sec) H2O-delta-01.inp -16.81088193411192 OK ( 12.01 sec) H2O-delta-02.inp -17.17819891050783 OK ( 6.06 sec) H2O-delta-03.inp -16.81088185881393 OK ( 12.49 sec) H2O-delta-04.inp -17.17819854564468 OK ( 5.91 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.66 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rtp-3 (62 of 243) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-1 (74 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 41.24 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 27.02 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 14.96 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 19.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-2-1 (61 of 243) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-6-2 (75 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.90 sec) NO2_lsd.inp -41.80953286582599 OK ( 2.41 sec) Ar-2.inp -21.04944232945006 OK ( 0.99 sec) Ar-3.inp -21.04610871679238 OK ( 0.63 sec) H2O_tddfpt.inp - OK ( 3.67 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 9.27 sec) Ar-4.inp -21.02354170107186 OK ( 1.38 sec) Ar-5.inp -20.99356122928001 OK ( 0.75 sec) pyridine.inp -57.88808977114640 OK ( 2.00 sec) Ar-12.inp -20.98454527375586 OK ( 0.23 sec) Ar-6.inp -63.10192148105190 OK ( 0.43 sec) Ar-7.inp -63.10192148105187 OK ( 0.43 sec) Ar-8.inp -63.10192148105187 OK ( 0.45 sec) Ar-9.inp -63.29915444324065 OK ( 0.77 sec) Ar-10.inp -63.29916456439324 OK ( 0.87 sec) Ar-11.inp -63.29916456439325 OK ( 0.79 sec) Ar-13.inp -21.19887771998748 OK ( 2.39 sec) K2.inp -0.37652979291129 OK ( 1.77 sec) H2.inp -1.06345574964568 OK ( 0.55 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.71 sec) H2O-fixed.inp -17.15247383311388 OK ( 2.22 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.55 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.70 sec) H2-inpp.inp - OK ( 0.52 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.46 sec) core_pp_1.inp -17.06757316657722 OK ( 0.34 sec) core_pp_2.inp -16.52445511125474 OK ( 0.66 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.11 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.73 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.51 sec) H2O-none.inp -17.64549062021286 OK ( 0.27 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.36 sec) h4.t1.inp -2.09271001057167 OK ( 0.42 sec) h4.t2.inp -1.16908577342979 OK ( 0.59 sec) h4.t3.inp -2.02728809228231 OK ( 0.63 sec) h4.t4.inp 2.20545334176725 OK ( 0.62 sec) h4.t5.inp -2.09271001057167 OK ( 0.50 sec) h2.t1.inp -1.13667556231480 OK ( 5.58 sec) h2.t2.inp -1.13667556231480 OK ( 6.27 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 24.01 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.94 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.99 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 1.01 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.84 sec) Ne_debug.inp -34.33457110273914 OK ( 3.30 sec) ghost_md.inp 0.00000000000000 OK ( 3.10 sec) hf.inp -19.51410572402889 OK ( 0.27 sec) He_PBE.inp -1.14398524502663 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-1 (60 of 243) done in 108.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863472 OK ( 6.98 sec) argon06.inp -85.15930663357966 OK ( 3.30 sec) argon07.inp -84.99398235205156 OK ( 7.27 sec) argon08.inp -85.02799062154804 OK ( 7.15 sec) argon09.inp -85.03363749232174 OK ( 4.32 sec) argon10.inp -85.03362446785526 OK ( 4.63 sec) argon11.inp -84.67837136853490 OK ( 7.94 sec) argon12.inp -84.67843111943689 OK ( 11.31 sec) argon13.inp -84.82011772579520 OK ( 6.67 sec) argon14.inp -84.69943317947254 OK ( 3.81 sec) argon-beef.inp -42.46387625350552 OK ( 13.95 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.54 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.61 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 8.26 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-vdw-corr-3 (63 of 243) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lvlshift (77 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-12 (76 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.46 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.97 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 4.77 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 4.99 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.94 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.30 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.22 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.97 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.37 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.51 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.94 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt (70 of 243) done in 39.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.57 sec) geo_opt_cg_2pnt.inp -35.282422123859867 OK ( 0.55 sec) geo_opt_cg_fit.inp -35.282422125839986 OK ( 1.00 sec) geo_opt_cg_gold.inp -35.282422125930871 OK ( 1.06 sec) geo_opt_lbfgs.inp -35.282422125160899 OK ( 0.38 sec) cell_opt_direct_bfgs.inp -35.644084205321505 OK ( 0.98 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340732 OK ( 0.99 sec) cell_opt_direct_cg_gold.inp -35.644084195146789 OK ( 2.58 sec) cell_opt_direct_lbfgs.inp -35.644084204265255 OK ( 0.52 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653756 OK ( 3.88 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151640527 OK ( 2.13 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203936288 OK ( 4.84 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204972224 OK ( 3.41 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084183905427 OK ( 1.20 sec) cs_geo_opt_bfgs.inp -34.165775691655014 OK ( 0.68 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242050 OK ( 0.65 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 1.42 sec) cs_geo_opt_cg_gold.inp -34.165775835825741 OK ( 1.31 sec) cs_geo_opt_lbfgs.inp -34.165775670048305 OK ( 0.25 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233462 OK ( 1.12 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048991 OK ( 0.82 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869390329 OK ( 3.01 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212100 OK ( 0.41 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 3.10 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395831582364 OK ( 1.67 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859436350 OK ( 2.58 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865644731 OK ( 1.81 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395826435093 OK ( 1.04 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266298 OK ( 0.48 sec) cell_sym_cubic.inp -129.122479137237178 OK ( 2.63 sec) cell_sym_hexagonal.inp -129.052065331636754 OK ( 3.37 sec) cell_sym_monoclinic.inp -129.286370305831866 OK ( 3.41 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702786235 OK ( 2.85 sec) cell_sym_none.inp -129.286370314420196 OK ( 3.63 sec) cell_sym_orthorhombic.inp -129.286369453019319 OK ( 2.69 sec) cell_sym_rhombohedral.inp -129.034371050819374 OK ( 2.02 sec) cell_sym_tetragonal_ab.inp -129.236924457227758 OK ( 2.99 sec) cell_sym_tetragonal_ac.inp -129.221951286241421 OK ( 2.62 sec) cell_sym_tetragonal_bc.inp -129.123186086825683 OK ( 2.55 sec) cell_sym_tetragonal.inp -129.236924418292119 OK ( 2.57 sec) cell_sym_triclinic.inp -129.286370356099496 OK ( 3.35 sec) cell_opt_constraint_none.inp -1210.562919202259309 OK ( 2.03 sec) cell_opt_constraint_xy.inp -1210.460826328252324 OK ( 1.30 sec) cell_opt_constraint_z.inp -1210.524637046941734 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-opt (64 of 243) done in 103.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.31 sec) ch2o-2.inp -5.75087368892706 OK ( 0.16 sec) ch2o-3.inp -5.75463060809440 OK ( 0.38 sec) H+.inp 0.23499952945092 OK ( 0.72 sec) ch2o-4.inp -5.75087369849492 OK ( 0.34 sec) ch2o-5.inp -5.75463063389097 OK ( 1.08 sec) ch2o.inp -5.75087391751536 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754637 OK ( 0.15 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 3.70 sec) h2o-2.inp -130.54671457542989 OK ( 2.46 sec) h2o-3.inp -130.53135445145830 OK ( 3.14 sec) h2o-4.inp -130.55701202522687 OK ( 3.41 sec) h2o.inp -130.41378131485678 OK ( 1.68 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 2.38 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.17 sec) ch2o-ot2.inp -5.60300975790434 OK ( 0.14 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.17 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.19 sec) h2o-5.inp -130.55701160134765 OK ( 3.97 sec) test-lsd.inp -5.75878702495212 OK ( 0.77 sec) fa_atprop.inp -5.75463073188987 OK ( 0.43 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.29 sec) h2o_atprop.inp -130.55609411129308 OK ( 10.70 sec) h2o_md.inp -130.43511524968483 OK ( 8.21 sec) h2o_emd.inp -4.06522754234820 OK ( 3.02 sec) h2o_rtp.inp -4.06552855730936 OK ( 1.20 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.87 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.53 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.44 sec) h2o_disp1.inp -130.41378131485678 OK ( 2.17 sec) h2o_disp2.inp -130.75835613183952 OK ( 2.20 sec) h2o_disp3.inp -130.76542984866674 OK ( 9.61 sec) h2o-6.inp -131.25337252595799 OK ( 9.61 sec) h2o-7.inp -131.26536755467674 OK ( 11.22 sec) h2o-atprop1.inp -130.77763634728399 OK ( 14.93 sec) h2o-atprop2.inp -131.68099550861820 OK ( 14.42 sec) h2o-atprop3.inp -131.33465894123006 OK ( 9.12 sec) c_kp1.inp -13.76936383448729 OK ( 10.85 sec) c_kp2.inp -13.76786043591555 OK ( 8.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/DFTB/regtest-scc (56 of 243) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-4 (80 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-1-3 (79 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-plus_u (78 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 14.50 sec) H2-block-02.inp -5.92585104414315 OK ( 14.31 sec) H2-block-03.inp -5.92585104414316 OK ( 14.11 sec) H2-block-04.inp -5.92585104414315 OK ( 14.11 sec) H2-block-05.inp -6.05772455347402 OK ( 4.28 sec) H2-block-06.inp -5.79943194406138 OK ( 29.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-block (65 of 243) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-1 (81 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228186 OK ( 16.51 sec) C-HF-q4-semi.inp 7.4532329880 OK ( 14.63 sec) C-rsPBE-q4-semi.inp 7.3738759261 OK ( 15.12 sec) C-rsPBE-q4-num.inp 7.3738759774 OK ( 5.05 sec) C-rsPBE-q4-num-herm.inp 7.3738759390 OK ( 4.41 sec) H-B3LYP-q1.inp 2.5428631162 OK ( 18.62 sec) O-B97-q6.inp 30.4819187976 OK ( 16.71 sec) O-PBE0-q6.inp 2055.4451565919 OK ( 31.37 sec) O_KG.inp 0.9385716530E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.21 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.68 sec) C_nlcc_3.inp 21.5247535026 OK ( 8.03 sec) C_nlcc_4.inp 1463.9389397000 OK ( 41.40 sec) upf1.inp -5.352864657647 OK ( 0.88 sec) upf2.inp -5.363886120382 OK ( 0.66 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.18 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.28 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.52 sec) C_grb.inp -5.360945665362 OK ( 0.86 sec) Li_NLCC.inp 0.5527955347 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-pseudo (55 of 243) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gw-ic-model (82 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gw-ic-model (82 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-md (83 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072618 OK ( 15.74 sec) CH3-PBE0.inp -7.36936246289267 OK ( 9.94 sec) CH3-PBE0_TC.inp -7.35880126708410 OK ( 26.11 sec) CH4-HSE06.inp -8.07752172778395 OK ( 9.63 sec) CH4-PBE0.inp -8.07859057522388 OK ( 7.11 sec) CH4-PBE0_TC.inp -8.06493647353914 OK ( 15.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-wfn-fitting (69 of 243) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-1 (84 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 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 ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.06 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.05 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.13 sec) 1H2_PBE.inp -1.15888443194966 OK ( 18.37 sec) 3H2_PBE.inp -0.79527067237464 OK ( 26.64 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 16.55 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 26.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-xc (68 of 243) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-mp2 (85 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055456 OK ( 5.45 sec) H2O-ls-emd-ewindow.inp 0.05293807927655 OK ( 3.96 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.45 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 2.06 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.99 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.93 sec) H2O-ls-emd-scf-restart.inp -17.08906866055456 OK ( 1.44 sec) H2O-ls-emd-mcweeny.inp -17.08906866055469 OK ( 3.44 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336055 OK ( 1.60 sec) emd-KG.inp -18.11820168793887 OK ( 2.34 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 3.50 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.32 sec) H2O-ls-emd-mixing.inp -17.08894042535919 OK ( 7.64 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 73.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ls-rtp (66 of 243) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-2 (86 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 6.06 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 14.14 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.20 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.26 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.39 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.16 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.33 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.16 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 5.02 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 5.05 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.31 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.98 sec) water_xTB.inp 0.185374E+00 OK ( 11.60 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 11.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-tddfpt-stda (71 of 243) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nonortho (87 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 102.87 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/SE/regtest-force-mixing (67 of 243) done in 126.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 30.39 sec) H2O_mixed_periodic_planar.inp -17.23057683721553 OK ( 34.33 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 20.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-2-2 (73 of 243) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-4 (88 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/SE/regtest (89 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 5.01 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.77 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454132 OK ( 2.73 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 8.23 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 4.23 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997487 OK ( 5.10 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 6.40 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 2.52 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 35.92 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 17.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-libxc (72 of 243) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-7-2 (90 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271808 OK ( 0.57 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 6.06 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.86 sec) H2O-qmmm-gauss-3.inp -16.83342020737359 OK ( 1.08 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.17 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.96 sec) H2O-qmmm-gauss-6.inp -16.78375982392699 OK ( 0.83 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.74 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.82 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.72 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.75 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.14 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 0.73 sec) H2O-qmmm-gauss-13.inp -16.67363982385442 OK ( 1.75 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.50 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.51 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.11 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.87 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.68 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 3.54 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.37 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134166 OK ( 16.73 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 22.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-1 (74 of 243) done in 83.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249488 OK ( 16.48 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 15.63 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272540 OK ( 15.68 sec) si8_noort_broy_wc_direct_ene.inp 555.1772188791 OK ( 15.77 sec) si8_lsd_broy_stm.inp -30.92831595105484 OK ( 5.44 sec) si8_lsd_broy_wc_ene.inp 1440.4657847009 OK ( 4.70 sec) si8_lsd_broy_wc.inp 2032.3804962944 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-6-2 (75 of 243) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-periodic (92 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.35 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.38 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 0.92 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.52 sec) acn-3.inp - OK ( 1.02 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.21 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.18 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.28 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.81 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.42 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.88 sec) test_pair.inp -0.138093943980071 OK ( 0.09 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 ( 0.95 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.27 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.26 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.37 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.17 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.20 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.43 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.42 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.27 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.45 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.64 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.58 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.58 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.58 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.53 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.25 sec) interface.inp -0.582242994901E+00 OK ( 0.08 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.69 sec) mfi_geo2.inp 0.0119785072 OK ( 1.19 sec) mfi_geo3.inp 0.0000039863 OK ( 1.76 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.89 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.84 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.84 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.87 sec) argon_opt_cell.inp -0.1961398663 OK ( 8.42 sec) argon_opt_cell_ks.inp -0.1951724870 OK ( 6.69 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.13 sec) Si_tersoff.inp -4.9278652447 OK ( 3.04 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.68 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.58 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-12 (76 of 243) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-4 (93 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-uks-1 (91 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133893 OK ( 2.24 sec) H2O-rks-otcg.inp 0.00810424613115 OK ( 2.86 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.15 sec) H2O-uks-otcg.inp 0.00708256763106 OK ( 4.42 sec) H2O-rks-diag-mulliken.inp 0.04016461184323 OK ( 2.57 sec) H2O-rks-otcg-mulliken.inp 0.04016161500348 OK ( 3.65 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.78 sec) H2O-uks-otcg-mulliken.inp 0.04340807278128 OK ( 3.52 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.93 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.34 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.62 sec) H2O-uks-otcg-lowdin.inp 0.03279099850628 OK ( 2.08 sec) H2O-rks-u_ramping.inp 0.04016157926191 OK ( 7.48 sec) H2O-uks-u_ramping.inp 0.04016672581345 OK ( 10.96 sec) H2O-rks-u_ramping_reset.inp 0.04016030390213 OK ( 9.62 sec) H2O-uks-u_ramping_reset.inp 0.04016518528810 OK ( 14.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-plus_u (78 of 243) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.15 sec) Ag.inp -5315.691187428844 OK ( 0.46 sec) Al.inp -242.815232497782 OK ( 0.31 sec) Am.inp -30427.792798441285 OK ( 0.68 sec) Ar.inp -526.694446799818 OK ( 0.30 sec) As.inp -2260.822276847667 OK ( 0.78 sec) At.inp -21838.167125322670 OK ( 0.07 sec) Au.inp -19017.203789898034 OK ( 0.24 sec) Ba.inp -8135.267022793073 OK ( 0.14 sec) Be.inp -12.028666750855 OK ( 0.15 sec) Bi.inp -21538.492056252140 OK ( 0.66 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137165 OK ( 0.35 sec) Br.inp -2573.230344502086 OK ( 0.08 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522524 OK ( 0.05 sec) Ce.inp -7580.953295739573 OK ( 0.25 sec) Cf.inp -32945.088998310392 OK ( 0.16 sec) C.inp -37.800453482379 OK ( 0.28 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854797 OK ( 0.13 sec) Co.inp -1380.064008932945 OK ( 0.27 sec) Cr.inp -1048.280115347603 OK ( 0.26 sec) Cs.inp -7783.852858866897 OK ( 0.40 sec) Cu.inp -1660.947580362260 OK ( 0.56 sec) Dy.inp -12424.359254432295 OK ( 0.39 sec) Er.inp -13365.376348109592 OK ( 0.29 sec) Es.inp -28975.418149043024 OK ( 0.03 sec) Eu.inp -11038.900942216149 OK ( 0.32 sec) Fe.inp -1269.185907354048 OK ( 0.13 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344732 OK ( 0.40 sec) Fr.inp -24256.533496929889 OK ( 0.28 sec) Ga.inp -141.305136524845 OK ( 0.12 sec) Gd.inp -10382.687670791556 OK ( 0.28 sec) Ge.inp -2076.605271023548 OK ( 0.51 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.20 sec) Hg.inp -18489.969415112231 OK ( 1.11 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656397 OK ( 0.66 sec) I.inp -6277.337937891362 OK ( 0.07 sec) In.inp -5742.002592064516 OK ( 0.60 sec) Ir.inp -16809.392853649329 OK ( 0.50 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503376 OK ( 0.14 sec) La.inp -8907.178393447972 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.06 sec) Lr.inp -33560.761446558783 OK ( 0.19 sec) Lu.inp -13847.754838320025 OK ( 0.11 sec) Md.inp -32034.920390459134 OK ( 0.15 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992357 OK ( 0.29 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.70 sec) Nb.inp -3788.706944734594 OK ( 0.23 sec) Nd.inp -9285.360557295495 OK ( 0.73 sec) Ne.inp -128.741292431383 OK ( 0.70 sec) Ni.inp -1507.584369129008 OK ( 0.54 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846948 OK ( 0.15 sec) Np.inp -26324.227023421874 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.10 sec) Os.inp -16293.593739778900 OK ( 0.33 sec) Pa.inp -25009.637645804294 OK ( 0.21 sec) Pb.inp -19523.620036653607 OK ( 0.44 sec) Pd.inp -4937.941493761926 OK ( 0.57 sec) P.inp -341.025422074613 OK ( 0.83 sec) Pm.inp -9651.249736044914 OK ( 0.29 sec) Po.inp -20670.502303047509 OK ( 0.33 sec) Pr.inp -8895.969300207929 OK ( 0.20 sec) Pt.inp -16995.855824396458 OK ( 0.21 sec) Pu.inp -27028.459891878905 OK ( 0.52 sec) Ra.inp -14723.104398983785 OK ( 0.23 sec) Rb.inp -2936.319637163680 OK ( 0.50 sec) Re.inp -15779.783125021488 OK ( 0.21 sec) Rh.inp -4682.991529519680 OK ( 0.10 sec) Rn.inp -21819.776384259410 OK ( 0.66 sec) Ru.inp -4438.882360361492 OK ( 0.34 sec) Sb.inp -6310.230407621436 OK ( 0.28 sec) Sc.inp -758.665287388328 OK ( 0.19 sec) Se.inp -2401.120959563853 OK ( 0.48 sec) Si.inp -289.360567005379 OK ( 0.30 sec) S.inp -398.093297681922 OK ( 0.26 sec) Sm.inp -10038.122558654828 OK ( 0.46 sec) Sn.inp -6019.814831869669 OK ( 0.36 sec) Sr.inp -3129.388218546484 OK ( 0.30 sec) Ta.inp -14795.474901677380 OK ( 0.26 sec) Tb.inp -11229.649115708402 OK ( 0.15 sec) Tc.inp -4206.714144398888 OK ( 0.12 sec) Te.inp -6614.277191170425 OK ( 0.47 sec) Th.inp -24362.665311390043 OK ( 0.43 sec) Ti.inp -849.069869775766 OK ( 0.31 sec) Tl.inp -18964.980392422694 OK ( 0.19 sec) Tm.inp -12943.673231341252 OK ( 0.68 sec) U.inp -25598.130377186069 OK ( 0.73 sec) V.inp -941.660675122609 OK ( 0.06 sec) W.inp -15283.018032218430 OK ( 0.30 sec) Xe.inp -5307.534782330839 OK ( 0.26 sec) Yb.inp -13395.794054369164 OK ( 0.17 sec) Y.inp -3333.557345854176 OK ( 0.19 sec) Zn.inp -1699.535304184783 OK ( 0.08 sec) Zr.inp -3536.662607697579 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-1 (81 of 243) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 6.01 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 5.34 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540834 OK ( 5.32 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 5.22 sec) MD-1.inp -8.09070010110266 OK ( 19.55 sec) MD-2_OT.inp -8.08815690727270 OK ( 18.31 sec) MD-2_no_OT.inp -8.08817594712134 OK ( 17.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-4 (80 of 243) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw (94 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 10.83 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 11.01 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 11.02 sec) c2h2-gpw-off.inp 0.261219 OK ( 11.45 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 11.00 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 11.01 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 10.98 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lvlshift (77 of 243) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-2-2 (97 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-1 (96 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-6 (95 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653748 OK ( 15.35 sec) almo-md-full-x-then-scf.inp -136.986095053499298 OK ( 19.33 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 7.19 sec) xalmo-scf-md.inp -136.705599282831770 OK ( 12.92 sec) almo-md.inp -136.622582483465862 OK ( 7.61 sec) almo-md-wannier.inp -136.473478972490227 OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-md (83 of 243) done in 71.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911982 OK ( 1.56 sec) H2_pao_exp.inp -1.160920889690757 OK ( 11.60 sec) H2_pao_fock.inp -1.160920879043414 OK ( 11.70 sec) H2_pao_rotinv.inp -1.160920882471428 OK ( 3.54 sec) H2_pao_gth.inp -1.160920853942931 OK ( 7.79 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.52 sec) H2_pao_exp_checkgrad.inp - OK ( 1.74 sec) H2_pao_fock_checkgrad.inp - OK ( 3.41 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.21 sec) H2_pao_gth_checkgrad.inp - OK ( 6.34 sec) H2_pao_fock_checkforces.inp - OK ( 4.15 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.17 sec) H2O_hybrid_ML.inp -17.187378917495781 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-1 (84 of 243) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-1-1 (99 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-1 (98 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 23.28 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 20.23 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739781 OK ( 3.48 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 12.21 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 41.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-1-3 (79 of 243) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-4 (100 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nonortho graphite.inp -0.192814784400E+02 OK ( 1.34 sec) graphite2.inp -0.192700098675E+02 OK ( 1.64 sec) graphite3.inp -0.192814784399E+02 OK ( 1.62 sec) graphite-stm.inp - OK ( 11.47 sec) graphite-lumo.inp -15.517030 OK ( 2.99 sec) graph_b111.inp 2.15955388E+01 OK ( 16.73 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 25.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nonortho (87 of 243) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kind (101 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712700 OK ( 14.83 sec) RI_MP2_H2O_MME.inp -17.054236987683780 OK ( 4.75 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834585 OK ( 9.85 sec) RI_MP2_CH3.inp -7.284101370683136 OK ( 6.86 sec) opt_basis_O_ext_init.inp -0.09704622596870 OK ( 10.53 sec) opt_basis_O_auto_gen.inp -0.09700205216469 OK ( 12.03 sec) opt_basis_O_num_func.inp -0.09706588406754 OK ( 10.63 sec) RI_MP2_CH3_auto.inp -7.284024028956114 OK ( 7.31 sec) RI_MP2_H2O_svd.inp -17.049450983959122 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-mp2 (85 of 243) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-polar (102 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420317 OK ( 0.50 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.35 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310740 OK ( 0.36 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672486 OK ( 0.47 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.61 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535935 OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843927 OK ( 0.65 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997878 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.68 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.59 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.56 sec) UO2-switch2binary_restart-3.inp -77.372160495539973 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559429 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520681 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.08 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.31 sec) UO2-2x2x2-genpot_units.inp -77.461096432231273 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232652 OK ( 0.41 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309727 OK ( 0.64 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.83 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.44 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101362 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.49 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460178 OK ( 1.04 sec) UO2-2x2x2-cascade-1.inp -77.223324647988420 OK ( 3.48 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115036 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089809 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232667 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543701 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.40 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070751 OK ( 0.44 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069031 OK ( 0.32 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070822 OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844986 OK ( 0.89 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852830 OK ( 0.36 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855132 OK ( 0.36 sec) UO2-4x4x4-fixd.inp -619.588154772229586 OK ( 0.71 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.53 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.31 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.03 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-7-2 (90 of 243) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-5 (103 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-4 CO.inp -111.98853660284685 OK ( 0.92 sec) CO_xastpxfh.inp -92.34078808086269 OK ( 2.91 sec) CO_xastpxfh_locall.inp -92.76703520816086 OK ( 3.96 sec) CO_xastpxfh_150Ry.inp -92.84739365620351 OK ( 4.80 sec) CO_xastpxfh_pdos.inp -92.34078808086262 OK ( 2.91 sec) H2O_gpw.inp -17.10774257571061 OK ( 3.79 sec) Ne-BP.inp -128.04346037104074 OK ( 3.54 sec) H2O_gpw_full_gapw.inp -17.10774257571061 OK ( 3.71 sec) H2O_Onopaw.inp -17.10774257571077 OK ( 3.47 sec) H2O_allnopaw.inp -16.14000416617935 OK ( 14.63 sec) H2O_Hnopaw_pp.inp -14.67461511721635 OK ( 0.51 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.72 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.82 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.05 sec) H2O_Onopaw_gop.inp -17.10699808931049 OK ( 3.11 sec) Fe.inp -1169.32261586004643 OK ( 0.99 sec) H2O_constant_extpot_GAPW.inp -17.15693243216044 OK ( 4.33 sec) H2O_uniform_efield_GAPW.inp -17.15696477358607 OK ( 6.95 sec) O2_xas_beta_spin.inp -20.79715367779681 OK ( 6.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-4 (88 of 243) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-1 (104 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.38 sec) CH4-PBE0_TC.inp -7.94392207396081 OK ( 6.12 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 7.42 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 12.82 sec) CH4-PBE0_TC_LRC.inp -7.96099821194774 OK ( 8.43 sec) farming-1.inp - OK ( 13.39 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853560 OK ( 1.81 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 10.69 sec) wB97X-V.inp -1.11098988553660 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-4 (93 of 243) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 4.33 sec) almo-no-deloc.inp -137.557304848837816 OK ( 4.24 sec) s-almo-no-deloc.inp -376.101195076451972 OK ( 6.50 sec) s-almo-no-deloc-odd-ne.inp -115.255611348790509 OK ( 6.75 sec) FH-chain.inp -98.108319996672037 OK ( 6.08 sec) ion-pair.inp -115.006279649270681 OK ( 44.65 sec) LiF.inp -127.539319485643034 OK ( 11.08 sec) zero-electron-frag.inp -98.728605260047203 OK ( 9.35 sec) matrix-iterate.inp -127.379124535900814 OK ( 13.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-2 (86 of 243) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-1 (106 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.57 sec) mol.inp -0.713831957463E+02 OK ( 23.20 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.23 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.23 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.08 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.40 sec) water_3_full.inp -12.8190719912 OK ( 0.77 sec) water_3_full_num.inp -12.8190719693 OK ( 0.72 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.93 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.94 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.73 sec) zwitt.inp -0.336338875787E+02 OK ( 3.96 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.70 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.43 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.20 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/SE/regtest (89 of 243) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-4 (107 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414223 OK ( 0.76 sec) H2O-gapw-all.inp -75.88129901176886 OK ( 0.91 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.44 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.44 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.41 sec) H2O-gapwxc-gth.inp -17.16421780562205 OK ( 1.71 sec) H2S-gapw.inp -11.26886317833887 OK ( 0.74 sec) HF_gapw_all_LB.inp -98.78814781392849 OK ( 0.86 sec) OF_gapw_all_lsd_LB.inp -174.10093735008707 OK ( 2.46 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.50 sec) He2-all.inp -5.00398521082517 OK ( 0.96 sec) He2-all-md.inp -5.02915069972333 OK ( 4.72 sec) H2O-gapw-gth-pvh.inp -17.16034506414223 OK ( 0.83 sec) H2O-gapw-all_noortho.inp -75.88145710711659 OK ( 1.65 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.68 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.70 sec) Be_GAPW.inp -14.78558413889413 OK ( 0.63 sec) Na_atom.inp -154.80563563673451 OK ( 3.06 sec) h2o_dist.inp -17.10541211310303 OK ( 2.62 sec) H2S-gapw-gop.inp -11.25667348915713 OK ( 1.85 sec) H2S-gapw-ot.inp -11.03318649902704 OK ( 0.72 sec) H2S-gapw-gop-ot.inp -11.25777225793822 OK ( 2.15 sec) xrd.inp - OK ( 1.64 sec) HF_gapw_TPSS.inp -100.48458714803415 OK ( 21.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw (94 of 243) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-4 (108 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246764 OK ( 2.63 sec) ZrF2-PM6.inp -986.05934590953018 OK ( 0.67 sec) Hg_cat.inp -17.60873200000000 OK ( 0.11 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.08 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.05 sec) Fe2.inp -841.18110698087821 OK ( 0.38 sec) FeC.inp -545.05816363206463 OK ( 0.28 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.18 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.17 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.32 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.50 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247355 OK ( 2.94 sec) CH3Cl2.inp -675.24590158166995 OK ( 1.40 sec) c2h5cl.inp -567.95662868872853 OK ( 11.46 sec) sio2.inp -655.26147156431978 OK ( 3.45 sec) stp1.inp -1789.84713338782581 OK ( 0.30 sec) stp2.inp -1866.80999960500026 OK ( 0.39 sec) stp3.inp -1830.57737362865419 OK ( 0.39 sec) stp4.inp -1855.59205973407529 OK ( 0.47 sec) stp6.inp -1789.84713338782490 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389434 OK ( 2.17 sec) zn_1w_debug.inp -329.29454943710687 OK ( 10.43 sec) H2O-32.inp -10178.11028409525898 OK ( 5.54 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.40 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.20 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.19 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-2-2 (97 of 243) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-3 (109 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501105 OK ( 3.06 sec) H2O-trunc-auto.inp -75.99943504501117 OK ( 3.70 sec) H2O-coul-0.inp -76.02314790926951 OK ( 2.55 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 5.55 sec) CH3-trunc-auto.inp -39.13005531258014 OK ( 3.79 sec) CH3-trunc-1.inp -39.36116309691690 OK ( 5.18 sec) CH3-trunc-auto-md.inp -0.387264302096E+02 OK ( 10.52 sec) CH3-coul-0.inp -39.39910229689059 OK ( 4.39 sec) h2o-respa.inp -76.02310918725988 OK ( 21.03 sec) h2o-respa_restart.inp -76.02267217092313 OK ( 14.09 sec) H2O-id-auto.inp -88.00800458674927 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-periodic (92 of 243) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sccs-2 (110 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.20 sec) H2O-print.inp -17.13993164015304 OK ( 3.66 sec) H2O-OT-1.inp -17.13993288492843 OK ( 1.88 sec) H2O-OT-2.inp -17.13993271168262 OK ( 1.42 sec) H2O-OT-3.inp -17.14010565282613 OK ( 5.45 sec) H2O-OT-4.inp -17.13983663781183 OK ( 0.84 sec) H2O-OT-5.inp -17.14028119979583 OK ( 0.47 sec) H2O-OT-6.inp -17.14023441029536 OK ( 2.34 sec) H2-1.inp -0.81434928939886 OK ( 2.01 sec) H2-2.inp -0.80551808334119 OK ( 1.37 sec) H2-3.inp -0.81893458480537 OK ( 1.84 sec) Ar-14.inp -20.95260103651541 OK ( 0.32 sec) Ar-15.inp -20.94915328744440 OK ( 0.41 sec) Ar-16.inp -20.95260103651541 OK ( 0.35 sec) Ar-17.inp -20.94915310647809 OK ( 0.44 sec) Ar-18.inp -20.95260103651541 OK ( 0.31 sec) Ar-19.inp -20.94915329488925 OK ( 0.40 sec) Ar-20.inp -20.95260103651541 OK ( 0.40 sec) Ar-21.inp -20.94915329581157 OK ( 0.41 sec) H2O-7.inp -16.61131961071497 OK ( 0.71 sec) H2O-8.inp -16.81098264028681 OK ( 1.91 sec) H2O-9.inp -16.81101028499615 OK ( 0.86 sec) H2O-10.inp -16.81101154767016 OK ( 1.10 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 2.38 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.82 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.51 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.74 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.29 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 1.12 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.46 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.56 sec) H2O-broyden-2.inp -17.16049548018519 OK ( 2.74 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 2.05 sec) H2O-magnetic.inp 0.00000000 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-1 (96 of 243) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-3 (111 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681254E+03 OK ( 6.03 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 6.45 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 6.21 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.77 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 7.12 sec) O2-UKS-NMR-6.inp 0.681850E+03 OK ( 6.24 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 5.96 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 6.57 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 6.03 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 6.23 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 6.31 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-uks-1 (91 of 243) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-2 (105 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hole-funct (112 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.82 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.38 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 3.02 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.64 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.10 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.01 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.48 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.75 sec) no-gapw-4.inp 0.380130E+03 OK ( 4.48 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.82 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.32 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.77 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.97 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.17 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.37 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.47 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.65 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.19 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.33 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.47 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.39 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-6 (95 of 243) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/MC/regtest (113 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005039 OK ( 7.10 sec) H2_dist_0.9_pao.inp -1.153696829898627 OK ( 6.32 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 6.52 sec) H2_dist_0.9_GP.inp -1.153605590904665 OK ( 0.84 sec) H2_dist_0.9_NN.inp -1.153602373735803 OK ( 2.96 sec) H2_dist_0.9_LAZY.inp -1.153510619357511 OK ( 0.77 sec) H2_GP_pot_checkforces.inp - OK ( 5.50 sec) H2_GP_overlap_checkforces.inp - OK ( 4.65 sec) H2_GP_r12_checkforces.inp - OK ( 5.27 sec) H2_LAZY_checkforces.inp - OK ( 5.09 sec) H2_NN_r12_checkforces.inp - OK ( 7.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-4 (100 of 243) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-2 (114 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.58 sec) h2o_LRraman_loc.inp 0.00915 OK ( 11.78 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.98 sec) H2O_md_polar.inp 0.63549 OK ( 25.29 sec) xTB_LRraman.inp 0.00624 OK ( 0.42 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.45 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-polar (102 of 243) done in 50.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kind ch2o_1.inp -22.56644338703060 OK ( 0.75 sec) ch2o_2.inp -22.56644338703060 OK ( 0.80 sec) ch2o_3.inp -59.93603129436765 OK ( 0.64 sec) ch2o_4.inp -59.93603129436754 OK ( 0.73 sec) ch2o_5.inp -22.56644338703060 OK ( 0.67 sec) ch2o_6.inp -59.93603129436755 OK ( 0.64 sec) ch2o_7.inp -22.56644338703060 OK ( 0.76 sec) ch2o_8.inp -22.56644338703060 OK ( 0.71 sec) ch2o_9.inp -22.56644338703060 OK ( 0.69 sec) H2_upf.inp -1.13501863684874 OK ( 9.32 sec) H2O_upf.inp -17.11482669683250 OK ( 15.09 sec) CH2O_upf.inp -22.74202838458201 OK ( 19.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-kind (101 of 243) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-bs (115 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-filtermat (116 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549436 OK ( 14.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sccs-2 (110 of 243) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725374197 OK ( 7.78 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 9.20 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 20.60 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 21.13 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 2.31 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.07 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-1-1 (99 of 243) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-7 (118 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878424 OK ( 9.15 sec) CH3_GPW.inp -7.299545357465924 OK ( 15.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-3 (109 of 243) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-pol (119 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-4 (117 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-1 CO.inp -110.24233125204924 OK ( 0.43 sec) CO_xastphh.inp -100.25171072119549 OK ( 1.24 sec) CO_xastphh_r.inp -90.51322995242391 OK ( 1.68 sec) CO_xastpfh.inp -79.09997117400277 OK ( 2.08 sec) CH3SH_xastpfh_overlap.inp -430.51912534155224 OK ( 18.98 sec) CH3SH_xastpfh_list.inp -430.51907934798311 OK ( 5.35 sec) c8_pmix_gapw_all.inp -302.63376739633446 OK ( 8.01 sec) c8_pmix_gapw_all_xashh.inp -297.77088288763849 OK ( 6.44 sec) c8_broy_gapw_all.inp -303.76231051465930 OK ( 1.72 sec) c8_broy_gapw_all_xashh.inp -296.95066303778725 OK ( 15.87 sec) CO_xastpfh_gsot.inp -79.09997113686592 OK ( 3.15 sec) CO_xastpflex.inp -104.77564814885835 OK ( 7.78 sec) CO_xastpflex_c0.3l0.7.inp -96.35059019679555 OK ( 1.60 sec) CO_xastpflex_c0.3.inp -96.24333752602718 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-1 (98 of 243) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-6 (120 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 3.47 sec) almo-guess.inp -137.653042893416341 OK ( 7.30 sec) almo-scf.inp -137.652214083887657 OK ( 8.34 sec) almo-d.inp -85.963944793681577 OK ( 15.44 sec) almo-fullx.inp -137.653899517584364 OK ( 3.61 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 5.73 sec) almo-then-wannier.inp -137.653091046048360 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-1 (106 of 243) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-1-2 (121 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.97 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.71 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.24 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.95 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.67 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.36 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.38 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.86 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.25 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.86 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.27 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.04 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.10 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.76 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 12.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-1 (104 of 243) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 4.64 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832470 OK ( 5.95 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.30 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.18 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.36 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728135 OK ( 2.17 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.95 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835100 OK ( 6.54 sec) CH_GV09_1.0.inp -4.43307760723437 OK ( 10.33 sec) H2O_GV09_1.0.inp -13.36025091212361 OK ( 12.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hole-funct (112 of 243) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-vdw-corr-2 (123 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668859435 OK ( 7.58 sec) Al2O3.inp -202.455703790513098 OK ( 5.58 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.75 sec) Co_complex.inp -134.129933982129842 OK ( 2.09 sec) N3_rp_md.inp -270.165560049589544 OK ( 13.44 sec) N3_dp_md.inp -270.165693708852132 OK ( 13.01 sec) N3_rp_dp_md.inp -270.165612978409001 OK ( 14.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-4 (108 of 243) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sparsity (124 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641238126 OK ( 7.96 sec) Si_bulk8-2.inp -31.297821641248465 OK ( 7.95 sec) Si_bulk8-3.inp -31.297821641244834 OK ( 8.33 sec) Si_bulk8-4.inp -31.297821641263525 OK ( 8.95 sec) Si_bulk8-5.inp -31.297821641338643 OK ( 8.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-filtermat (116 of 243) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-2 (125 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-2-1 (122 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 21.17 sec) JAC_us.inp -0.123302841454E+03 OK ( 20.89 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.35 sec) arginine.inp 0.109450724370E+00 OK ( 0.30 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 1.45 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.36 sec) liquid.inp -0.857747949868E+02 OK ( 1.96 sec) wat125.inp -0.201482786158E+01 OK ( 0.83 sec) wat125_Tanneal.inp 125.767 OK ( 0.77 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.78 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.86 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.46 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.36 sec) acn-2.inp - OK ( 1.19 sec) H2OFe-5_75-2.inp - OK ( 0.63 sec) I3.inp 0.130398739829E+02 OK ( 0.25 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-5 (103 of 243) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-double-hybrid-2 (126 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453730 OK ( 0.41 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.51 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112359 OK ( 0.32 sec) H2_curvy-1.inp -27.808687287777047 OK ( 2.15 sec) H2_curvy-2.inp -27.808687287777040 OK ( 5.91 sec) H2_curvy-3.inp -27.808687287777040 OK ( 2.26 sec) H2O-chebyshev-01.inp -32.574187281046839 OK ( 1.47 sec) H2O-ewindow-01.inp -17.178459065016838 OK ( 8.99 sec) H2O-dft-ecube.inp -51.496123150108971 OK ( 5.60 sec) H2O-dipole.inp 0.48621123 OK ( 4.46 sec) H2O-restart-write.inp -51.496123150108964 OK ( 4.30 sec) H2O-restart-read.inp -51.496123419141654 OK ( 2.12 sec) H2O-restart-read-curvy.inp -51.496124074418304 OK ( 2.71 sec) H2O-curvy-prop.inp -17.163926787927860 OK ( 4.88 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.42 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.41 sec) ch4_DIIS-TRS4.inp -7.995026750654157 OK ( 0.77 sec) cho_DIIS-TRS4.inp -22.137028020221496 OK ( 1.20 sec) C_TRS4.inp -5.308235664887198 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-3 (111 of 243) done in 59.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.91 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.53 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.08 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.94 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.14 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 3.28 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.09 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.90 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.71 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.66 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.33 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.02 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.13 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.17 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.58 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.16 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.23 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.46 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.24 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.15 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.03 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.01 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.74 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.50 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.08 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.65 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.74 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-4 (107 of 243) done in 67.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396091 OK ( 3.42 sec) si8_broy_kry.inp -31.06534449812602 OK ( 4.90 sec) si8_broy_kry_r.inp -31.06537126804505 OK ( 10.38 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.74 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.28 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 5.84 sec) md-01.inp -0.116386167908E+01 OK ( 6.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-7 (118 of 243) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-dm (129 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-1 (128 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833289051 OK ( 8.42 sec) cu2cl6_m3_std.inp -169.43148292239476 OK ( 8.27 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853507 OK ( 8.60 sec) cu2cl6_m3_clp6cud9.inp -183.76051966166719 OK ( 8.83 sec) o2.inp -31.67129696553059 OK ( 11.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-bs (115 of 243) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-md-extrap (130 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest (127 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508810 OK ( 5.95 sec) H2O_DSD-BLYP.inp -76.311305833143180 OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-double-hybrid-2 (126 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-double-hybrid-3 (131 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.38 sec) N3-2.inp -29.65932125329581 OK ( 1.81 sec) N3-3.inp -29.49104040730391 OK ( 2.29 sec) N3-4.inp -29.21393266861712 OK ( 2.68 sec) N3-5.inp -29.50636857427742 OK ( 4.49 sec) N3-6.inp -29.47155900812260 OK ( 2.19 sec) N3-7.inp -29.34245996474143 OK ( 3.13 sec) N3-8.inp -27.49588880555939 OK ( 1.92 sec) N3-9.inp -29.51855219661793 OK ( 1.78 sec) N3-10.inp -29.76885496572278 OK ( 1.16 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.76 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.89 sec) H-1.inp -0.48747822927140 OK ( 0.36 sec) H-2.inp -0.48747588716604 OK ( 0.31 sec) H2O-1.inp -15.42239209734336 OK ( 0.27 sec) H2O.inp -17.16150637178237 OK ( 1.47 sec) H2O-dist-1.inp -34.28553811387584 OK ( 0.62 sec) H2O-dist-2.inp -34.28553811387584 OK ( 0.64 sec) H2O-dist-3.inp -34.28553811387585 OK ( 0.74 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.64 sec) H2O-dist-8.inp -33.47012389900127 OK ( 0.36 sec) H2_trip.inp -0.71619563505473 OK ( 0.91 sec) C-sic-1.inp -5.25260234791277 OK ( 1.89 sec) C-sic-2.inp -5.28420620593517 OK ( 1.16 sec) C_ot.inp -5.33746454516253 OK ( 0.65 sec) C_fermi.inp -5.34109284627943 OK ( 0.48 sec) Al_fermi.inp -8.17296838750617 OK ( 2.20 sec) H2O-plan-2.inp - OK ( 2.69 sec) H2O-plan-3.inp - OK ( 20.88 sec) H2O-broy.inp -15.92280592861540 OK ( 0.60 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-2 (105 of 243) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-2-3 (132 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743424 OK ( 2.42 sec) H2O-3.inp -23.374149178307917 OK ( 8.18 sec) N3-rp_colvar.inp -270.215634431171907 OK ( 11.73 sec) Periclase.inp -44.998481897024476 OK ( 2.86 sec) Periclase_2.inp -42.823082232496290 OK ( 7.58 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.99 sec) LM-KSDO.inp -5270.28169316244475 OK ( 5.53 sec) LM-KSDO-D.inp -5270.37710158078698 OK ( 8.62 sec) SiO2.inp -2190.75483681347851 OK ( 11.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-2 (114 of 243) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-2-2 (133 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.03 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.64 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 3.02 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 7.00 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.89 sec) c2h2_list-1.inp 0.287950E+03 OK ( 4.12 sec) no_list-1.inp 0.111931E+04 OK ( 5.36 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.56 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.79 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.60 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.00 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.64 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 7.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-4 (117 of 243) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-epr-1 (134 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.11 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 16.79 sec) deca_cg.inp -0.710872118265616 OK ( 0.39 sec) deca_sc.inp -0.252779471272460 OK ( 0.58 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183949881 OK ( 2.42 sec) nacl_sc.inp -160.303854183861347 OK ( 4.15 sec) quartz_cg.inp 0.110910625643E+02 OK ( 16.05 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.66 sec) flibe.inp -0.117512040363E+01 OK ( 0.22 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.06 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-pol (119 of 243) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-4 (135 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.37 sec) MC_QS_restart.inp -51.34909000 OK ( 2.60 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.46 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.47 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.23 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.51 sec) virial.inp -.723498E+03 OK ( 0.53 sec) hmc.inp -2.49775342 OK ( 19.11 sec) MC_QS_cluster.inp -123.50714373337354 OK ( 47.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/MC/regtest (113 of 243) done in 85.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320622 OK ( 6.31 sec) CH3_B2PLYP_allelec.inp -39.834792818663473 OK ( 13.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-double-hybrid-3 (131 of 243) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.42 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.07 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.95 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.50 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.53 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.64 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.72 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.78 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.19 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.68 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.62 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.71 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.47 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.32 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.24 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.23 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.44 sec) cubane_15.inp 0.1143720633 OK ( 0.90 sec) cubane_0.inp 0.1143720633 OK ( 0.75 sec) cf_genpot_debug.inp - OK ( 0.27 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.12 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.39 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.75 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.14 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.73 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.54 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.47 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.44 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-6 (120 of 243) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-3 (137 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-excl-R (138 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-3 (136 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587662 OK ( 1.53 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.56 sec) Ar-ref-3.inp -42.11488990470017 OK ( 9.92 sec) Ar-ref-4.inp -42.28547136845753 OK ( 14.54 sec) Ar-ref-5.inp -42.11488990470018 OK ( 4.79 sec) Ar-ref-6.inp -42.28547136845753 OK ( 5.19 sec) Ar-ref-7.inp -42.28547136845754 OK ( 4.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sparsity (124 of 243) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.09 sec) c2h4.inp -311.78373390456744 OK ( 0.09 sec) ch2o.inp -475.58698781898636 OK ( 0.10 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.06 sec) h2o.inp -348.56201315272011 OK ( 0.24 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.35 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.23 sec) nh4.inp -256.98965446201584 OK ( 0.17 sec) st.inp -2068.33296097918992 OK ( 1.17 sec) ch4-ot.inp -180.05385433112997 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 5.14 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.41 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.48 sec) hf_z.inp -499.28113628477752 OK ( 0.28 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.22 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.54 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.20 sec) md.inp -233.396761017508425 OK ( 4.00 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.75 sec) hcl.inp -279.22122951626670 OK ( 3.56 sec) hcl_ot.inp -279.22471953340295 OK ( 10.12 sec) hcl_z.inp -279.21403016786417 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-2-1 (122 of 243) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-excl-G (140 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 1.85 sec) extrap-2.inp -34.29743973262727 OK ( 1.76 sec) extrap-3.inp -34.29743973259222 OK ( 1.60 sec) extrap-4.inp -23.96820372058744 OK ( 1.65 sec) extrap-5.inp -34.29743973259222 OK ( 1.75 sec) extrap-6.inp -34.29743996643141 OK ( 1.60 sec) extrap-7.inp -24.76644638274716 OK ( 2.11 sec) extrap-8.inp -34.29743818524955 OK ( 1.59 sec) extrap-9.inp -34.29743969070996 OK ( 2.01 sec) extrap-10.inp -34.29743973259223 OK ( 1.82 sec) extrap-1-far.inp -34.03789137521024 OK ( 1.68 sec) extrap-2-far.inp -34.03789135561564 OK ( 1.60 sec) extrap-3-far.inp -34.03789135566731 OK ( 1.85 sec) extrap-4-far.inp -34.03789135566569 OK ( 1.42 sec) extrap-5-far.inp -34.03789135566730 OK ( 1.41 sec) extrap-6-far.inp -34.03789123925033 OK ( 1.54 sec) extrap-7-far.inp -34.03789133026790 OK ( 1.76 sec) extrap-8-far.inp -34.03789135566648 OK ( 1.39 sec) extrap-9-far.inp -34.03789156693588 OK ( 1.70 sec) extrap-10-far.inp -34.03789135566732 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-md-extrap (130 of 243) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-2 (141 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041159 OK ( 1.57 sec) H2-big-2.inp -27.808422055528297 OK ( 1.66 sec) H2-big-3.inp -27.808586398678852 OK ( 1.60 sec) H2-big-4.inp -27.808505168773827 OK ( 1.49 sec) H2-big-5.inp -18.233645147453615 OK ( 0.60 sec) H2-big-6.inp -18.233645147453615 OK ( 0.60 sec) H2-big-7.inp -27.808422055041152 OK ( 2.78 sec) H2-big-8.inp -27.808422055041152 OK ( 3.06 sec) H2-big-9.inp -27.808395635731493 OK ( 1.47 sec) H2-big-10.inp -27.861568460854844 OK ( 6.05 sec) H2-big-11.inp -27.861591009506444 OK ( 12.13 sec) H2-big-12.inp -27.808422055041159 OK ( 1.69 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.39 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.55 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.30 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.14 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-1 (128 of 243) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-3 (139 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lrigpw (142 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 9.57 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 11.02 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 13.72 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.21 sec) Ar_neumann.inp -21.07453252008565 OK ( 26.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-1-2 (121 of 243) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lrigpw-2 (143 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289267 OK ( 8.02 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 8.66 sec) CH3-BP-CAUCHY.inp -7.36936246289268 OK ( 9.07 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 9.74 sec) CH4-BP-MO_DIAG.inp -8.07859057522388 OK ( 5.23 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522387 OK ( 4.82 sec) CH4-BP-NONE.inp -8.07630758920081 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-2 (125 of 243) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-3 (144 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524870 OK ( 8.43 sec) CH3-BP-NONE_DM.inp -7.36784986949219 OK ( 8.84 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 9.54 sec) CH4-BP-NONE_DM.inp -8.07630758920101 OK ( 5.58 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 5.92 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824590 OK ( 4.32 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-dm (129 of 243) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gw-cubic (145 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.06 sec) ch2o.inp -475.58698781898772 OK ( 0.12 sec) ch4.inp -180.05471494670982 OK ( 0.12 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.27 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.79 sec) h2op.inp -325.35457974557704 OK ( 0.12 sec) hcn.inp -346.49686119222838 OK ( 0.09 sec) hf.inp -499.98506659307873 OK ( 0.26 sec) nh4.inp -256.98965446201623 OK ( 0.17 sec) st.inp -2068.33296099067229 OK ( 1.07 sec) ch4-ot.inp -180.05385433112980 OK ( 0.32 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.76 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509784 OK ( 0.44 sec) NO2-ROKS.inp -746.41195754911564 OK ( 0.43 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.08 sec) h2op_2.inp -329.25843415610370 OK ( 0.88 sec) h2po4.inp -2630.34613336614620 OK ( 4.12 sec) geom.inp -5484.98115383716686 OK ( 5.82 sec) b2h6_pm6.inp -191.26932146375293 OK ( 0.33 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.43 sec) hcn_pm6.inp -314.52868313880958 OK ( 0.22 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.33 sec) hcl.inp -277.98253318495529 OK ( 0.09 sec) brcl.inp -421.70439235613480 OK ( 0.16 sec) sih_x.inp -96.26092844300446 OK ( 0.10 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989434 OK ( 0.13 sec) tio_noheader.inp -349.24954119989434 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.05 sec) h2o_gks.inp -312.50238362395930 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278926 OK ( 1.13 sec) h2o_gks_e.inp -312.28506268668684 OK ( 1.19 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.49 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.54 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.57 sec) dimer_atprop.inp -697.08211512095170 OK ( 1.11 sec) h2o_vib.inp 1922.908930 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest (127 of 243) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-double-hybrid-1 (146 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 4.56 sec) H2O-meta.inp -17.16168353864565 OK ( 4.98 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 2.03 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 1.33 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 2.60 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 3.09 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.94 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.76 sec) farming.inp - OK ( 5.22 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.36 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.48 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-2-2 (133 of 243) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-4 (147 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 29.56 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041287 OK ( 14.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ps-implicit-2-3 (132 of 243) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-3 (148 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.17 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.77 sec) nh3-meta-ref.inp - OK ( 0.42 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.78 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.71 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.66 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.84 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.82 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.81 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.18 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.24 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.24 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.23 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.21 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.24 sec) loop.inp -0.110975214201E+01 OK ( 0.39 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.15 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.15 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.89 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.21 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.41 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.32 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.22 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.81 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.71 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.18 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.69 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.78 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.83 sec) nh3-meta-walks_2r.inp 0.146633526480E-01 OK ( 0.70 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424976 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-4 (135 of 243) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-6-4 (149 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590100 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.20 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-excl-R (138 of 243) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/LIBTEST (150 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.94 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.59 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.14 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 7.35 sec) H2Om.inp -75.90112324269242 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-epr-1 (134 of 243) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-5-vib (151 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346236024677 OK ( 10.07 sec) H2O_B2PLYP.inp -76.294872753305526 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-double-hybrid-1 (146 of 243) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-stress (152 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.18 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-excl-G (140 of 243) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-1 (153 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.36 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.41 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.22 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.87 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.24 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.53 sec) al2o3.inp -0.281494799779E+03 OK ( 0.85 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.56 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.35 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.37 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.44 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.56 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.26 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.27 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.77 sec) NaCl.inp -0.754271873807E+02 OK ( 0.59 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.51 sec) water_2_TS.inp -0.0007023080 OK ( 3.23 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.56 sec) argon.inp -0.0001787063 OK ( 2.34 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.51 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.48 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.49 sec) agpt.inp -0.292077327941E+01 OK ( 0.85 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.16 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-3 (136 of 243) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-4 (154 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.20 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.41 sec) dftd3_t6.inp -84.2986351038 OK ( 5.02 sec) dftd3_t7.inp -84.2986244998 OK ( 4.30 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.85 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.00 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.93 sec) dftd3_t11.inp -84.2986400085 OK ( 5.04 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.18 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.91 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.69 sec) argon-vdW-DF1.inp -85.01056741077615 OK ( 1.46 sec) argon-vdW-DF2.inp -85.17259771466482 OK ( 1.58 sec) argon-vdW-DF-cx.inp -84.51209337687466 OK ( 1.44 sec) argon-vdW-DF1-C09.inp -84.47124087399081 OK ( 1.44 sec) argon-vdW-DF-optB88.inp -84.80655410403904 OK ( 2.75 sec) argon-vdW-DF-optPBE.inp -84.80939078848490 OK ( 2.75 sec) argon-vdW-DF2-b86r.inp -84.59933848151857 OK ( 1.33 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 24.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-vdw-corr-2 (123 of 243) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-2 (155 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.29 sec) He_1.inp -1.399307796698 OK ( 0.02 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 ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.11 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868879 OK ( 6.06 sec) Ru.inp -15.9518066199 OK ( 2.64 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 5.08 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.07 sec) atom_3.inp -0.462506882641 OK ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.09 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046116 OK ( 0.29 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627308395 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.82 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615443522 OK ( 0.46 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751127 OK ( 3.32 sec) C.inp -37.799871796427 OK ( 0.27 sec) C_ADMM.inp -37.758721798836 OK ( 0.24 sec) C_tpss.inp -37.801438870459 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-2 (141 of 243) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223419 OK ( 7.15 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 3.13 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312665 OK ( 3.15 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702193 OK ( 8.59 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245487107 OK ( 2.71 sec) Li-hybrid-MCY3.inp -7.46323602712951 OK ( 11.98 sec) Ne-hybrid-MCY3.inp -128.86159937470370 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-3 (137 of 243) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-5 (157 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-3 (156 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.74 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.48 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.68 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 1.16 sec) C4H10-qmmm-gauss-4.inp -14.20640099629948 OK ( 1.29 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.26 sec) C4H10-qmmm-gauss-6.inp -14.20640099629963 OK ( 1.41 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 1.46 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.64 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.85 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.80 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.81 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.72 sec) sio2-qmmm-gauss-2.inp -487.31898447629771 OK ( 1.70 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.00 sec) constr.inp -28.2314151412 OK ( 3.32 sec) C4H10-qmmm-gauss-12.inp -14.20640099629934 OK ( 1.17 sec) constr_hb_mm.inp -30.72831524242598 OK ( 2.51 sec) constr_hb_qm.inp -30.55019251857211 OK ( 2.15 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-3 (139 of 243) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-laplace-mp2 (158 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.13 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.12 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.05 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.10 sec) c_27_MgB2C2.inp - OK ( 0.26 sec) c_27_MgB4.inp - OK ( 0.14 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.07 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.12 sec) c_27_Sb2S3.inp - OK ( 0.10 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.12 sec) c_27_TiO2.inp - OK ( 0.21 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.11 sec) c_28_NiSSb.inp - OK ( 0.10 sec) c_29_Al12W.inp - OK ( 0.10 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.32 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.13 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.23 sec) c_31_AsCu3S4.inp - OK ( 0.08 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.07 sec) c_31_sulvanite.inp - OK ( 0.09 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-3 (148 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-1 (159 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463672 OK ( 11.87 sec) H2O_ADMM_MP2.inp -17.098151921455798 OK ( 14.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-4 (147 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-4-3 (160 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 5.53 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522388 OK ( 4.96 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.53 sec) CH4-BP-CAUCHY.inp -8.07859057522388 OK ( 5.07 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 5.19 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 6.08 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003351063 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-3 (144 of 243) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-2 (161 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664188 OK ( 1.62 sec) c8_broy.inp -43.77621008751736 OK ( 1.70 sec) c8_broy_gop.inp -44.22132785405818 OK ( 3.17 sec) c8_broy_gapw.inp -41.31719460954862 OK ( 3.22 sec) c8_broy_gapw_gop.inp -41.82739236902286 OK ( 6.71 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 5.31 sec) c8_broy_elpa.inp -43.77621008751424 OK ( 1.61 sec) Ne_GAPW_nlcc_md.inp -70.17028025545555 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-6-4 (149 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-3 (162 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.09 sec) c_9_moissanite.inp - OK ( 0.07 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.14 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.04 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.07 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 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 ( 0.03 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.07 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.06 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-5 (157 of 243) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rtp-2 (163 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 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 3370.325146 OK ( 0.10 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.37 sec) N3dye_geoopt.inp 0.5616272352 OK ( 16.42 sec) N3dye_vib_bfgs.inp 1503.824132 OK ( 3.67 sec) N3dye_vib_bfgs2.inp 1721.151838 OK ( 1.34 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.77 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.42 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.39 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-5-vib (151 of 243) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-6-3 (164 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.10 sec) c_17_sCrFe.inp - OK ( 0.29 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 ( 0.07 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.12 sec) c_1_AsKSe2.inp - OK ( 0.09 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.10 sec) c_22_Al5C3N.inp - OK ( 0.13 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.08 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.16 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.13 sec) c_24_AlN3Ti4.inp - OK ( 0.13 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.14 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.09 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.14 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.17 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.10 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.15 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.09 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.07 sec) c_27_aS.inp - OK ( 0.22 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.30 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-2 (155 of 243) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-15 (165 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 7.41 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 11.15 sec) G0W0_OH_PBE.inp 11.65 OK ( 12.53 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.28 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 12.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gw-cubic (145 of 243) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-2 (166 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.35 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.17 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.17 sec) c_32_Ca7Ge.inp - OK ( 0.34 sec) c_32_causterite.inp - OK ( 0.24 sec) c_32_cferrite.inp - OK ( 0.80 sec) c_32_Cr23C6.inp - OK ( 0.57 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.17 sec) c_32_Cu3Au.inp - OK ( 0.07 sec) c_32_diamond.inp - OK ( 0.11 sec) c_32_F3W3C.inp - OK ( 0.40 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.19 sec) c_32_fluorite.inp - OK ( 0.31 sec) c_32_Ga4Ni3.inp - OK ( 0.37 sec) c_32_hausterite.inp - OK ( 0.18 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.27 sec) c_32_La2O3.inp - OK ( 0.08 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.26 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.17 sec) c_32_Si34.inp - OK ( 0.31 sec) c_32_Si46.inp - OK ( 0.23 sec) c_32_spinel.inp - OK ( 0.24 sec) c_32_UB12.inp - OK ( 0.31 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.08 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.17 sec) c_5_aSe.inp - OK ( 0.18 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.12 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.10 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.54 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.10 sec) c_7_PdAl.inp - OK ( 0.17 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-4 (154 of 243) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-2 (167 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 1.30 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.16 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.08 sec) c_14_keatite.inp - OK ( 0.22 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.09 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.07 sec) c_17_Al3Zr.inp - OK ( 0.09 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.43 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sym-1 (159 of 243) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-4-2 (168 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.66 sec) ch3.inp 2.83902801E+01 OK ( 6.17 sec) ch4-admm.inp -7.10695116E+00 OK ( 11.42 sec) h2o.inp 1.26297507E+01 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hfx-stress (152 of 243) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/DFTB/regtest-nonscc (169 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483373 OK ( 8.81 sec) RI_laplace_MP2_CH3.inp -7.261764758834908 OK ( 10.86 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493405 OK ( 10.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ri-laplace-mp2 (158 of 243) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284602 OK ( 11.47 sec) H2_tz2p_lri_diag.inp -1.05776908391237 OK ( 3.88 sec) H2_tz2p_lri_ot.inp -1.10263848157737 OK ( 3.46 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.98 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.27 sec) O2_debug_ints.inp - OK ( 4.10 sec) H2O_lri_stress.inp -17.14960221353867 OK ( 2.64 sec) H2O_lri_inv_autoselect.inp -17.14529622380402 OK ( 1.48 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.86 sec) H2O_lri_molopt.inp -17.16068994076078 OK ( 13.57 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lrigpw (142 of 243) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-4 (171 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-2 (170 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.73 sec) HeH-cdft-newton-fd1.inp -2.432124886976978 OK ( 6.55 sec) HeH-cdft-md-newton-1-1.inp -2.438122049458610 OK ( 3.97 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478316 OK ( 4.96 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478306 OK ( 5.46 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301766 OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-4-3 (160 of 243) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/LIBTEST test_01.inp - OK ( 6.00 sec) test_02.inp - OK ( 2.02 sec) test_pw.inp - OK ( 0.27 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.03 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.12 sec) test_cp_fm_gemm_02.inp - OK ( 0.16 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.26 sec) dbcsr_types.inp - OK ( 0.24 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.42 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.39 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.37 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.35 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.32 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_io_1.inp - OK ( 0.12 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 5.22 sec) test_eri_mme_accuracy.inp - OK ( 1.13 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.71 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.30 sec) test_eri_mme_performance.inp - OK ( 3.74 sec) test_minimax.inp - OK ( 0.87 sec) test_shg_integrals_01.inp - OK ( 1.96 sec) test_shg_integrals_02.inp - OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/LIBTEST (150 of 243) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-shell-pol (173 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-3 CO.inp -113.27555193628899 OK ( 3.58 sec) CO_xastpxhh.inp -103.60211898341218 OK ( 16.90 sec) CO_xastpval.inp -113.27555193676126 OK ( 0.73 sec) CO_xastpxhh_loclist.inp -89.94440287294555 OK ( 1.60 sec) CO_xes_core1homo0.inp -112.77416154443755 OK ( 4.53 sec) CO_xes_core0.5.inp -103.51266887220305 OK ( 8.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-3 (156 of 243) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-stress (174 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-5 (172 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148538111 OK ( 4.05 sec) si8_lsd_broy_wc_list.inp 992.1692766960 OK ( 4.00 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503432 OK ( 4.17 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.88 sec) c8_kerker.inp -44.11857062837852 OK ( 0.93 sec) c8_pmix.inp -43.56688833744322 OK ( 0.93 sec) c8_pmix_gapw.inp -41.11266625407768 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-6-3 (164 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hirshfeld (175 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.42 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.32 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.21 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.33 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.18 sec) ethene.inp 0.300193181240E-02 OK ( 0.30 sec) butane.inp 0.465913117368E-01 OK ( 1.13 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.40 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.31 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.55 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.28 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.29 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.38 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.40 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.33 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.18 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.37 sec) h2po4.inp -0.793833783008E+01 OK ( 0.78 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.00 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.27 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.66 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 ( 0.14 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.13 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-2020-01-23_20-25-39/tests/Fist/regtest-1-2 (161 of 243) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-image (176 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.15 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.71 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.20 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.09 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.12 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.21 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.62 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.11 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.50 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.86 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.39 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.19 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.49 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.14 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701466912 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rtp-2 (163 of 243) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-4 (177 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977805 OK ( 0.40 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.76 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.78 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.84 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.07 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.25 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.11 sec) ace_ala_nme_pm6_07.inp -67.527154890060956 OK ( 1.89 sec) ace_ala_nme_pm6_08.inp -67.527152365846632 OK ( 1.90 sec) ace_ala_nme_pm6_09.inp -67.527152052004112 OK ( 1.89 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 1.17 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.14 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.25 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.28 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.53 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-2 (167 of 243) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-meta (178 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.36 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.67 sec) H+.inp 0.016349647995117 OK ( 0.51 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.27 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632460 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.21 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.58 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.70 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.31 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.01 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.84 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.04 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.78 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.21 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.17 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-3 (162 of 243) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-2 (179 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.81 sec) HeH-cdft-newton-fd1backward.inp -2.80099069850415 OK ( 1.96 sec) HeH-cdft-newton-fd2.inp -2.71319408803878 OK ( 2.10 sec) HeH-cdft-newton-fd1central.inp -2.76357351234837 OK ( 2.17 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852486113990 OK ( 5.96 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516489 OK ( 1.44 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811928397 OK ( 8.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-4-2 (168 of 243) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289267 OK ( 7.61 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289267 OK ( 7.50 sec) CH3-BP-NONE.inp -7.36784986949219 OK ( 7.82 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.92 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704007 OK ( 7.47 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742762793 OK ( 9.77 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 8.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-admm-1 (153 of 243) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-2-1 (181 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 3.30 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728356 OK ( 4.76 sec) CH3-hybrid-handh-lsd.inp -39.50416074421423 OK ( 4.17 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535616 OK ( 4.22 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303269 OK ( 4.36 sec) NE-hybrid-HSE03-lda.inp -128.91384797313981 OK ( 4.18 sec) NE-hybrid-HSE06-lda.inp -128.80112152310477 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-2 (166 of 243) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-vdw-corr-1 (182 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600305149598 OK ( 12.78 sec) 2H2O_dpa_2.inp -34.38595411024749 OK ( 11.77 sec) 2H2O_dpa_3.inp -34.38555815379991 OK ( 13.31 sec) 2H2O_dpa_4.inp -34.32111669814451 OK ( 10.22 sec) 2H2O_dpa_5.inp -34.38555813214268 OK ( 18.28 sec) 2H2O_dpa_6.inp -34.32111674893710 OK ( 15.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lrigpw-2 (143 of 243) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/DFTB/regtest (183 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429166356 OK ( 10.09 sec) input_shell.inp -178.836492432734616 OK ( 10.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-shell-pol (173 of 243) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/xTB/regtest (184 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-refine-2 (180 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-4 4ring1.inp -596.99320468993403 OK ( 2.27 sec) 4ring2.inp -596.99253692848310 OK ( 2.25 sec) 5ring1.inp -747.21035426292474 OK ( 2.35 sec) 5ring2.inp -747.21035426293872 OK ( 2.17 sec) 5ring3.inp -747.20965558442015 OK ( 2.05 sec) 6ring1.inp -896.90110401254856 OK ( 2.25 sec) 6ring2.inp -896.90118006227021 OK ( 2.36 sec) 6ring3.inp -896.90058084917916 OK ( 2.32 sec) 6ring4.inp -896.90057395767406 OK ( 2.43 sec) 6ring5.inp -896.90289247651117 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-4 (171 of 243) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-9 (185 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.12 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.14 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 ( 0.11 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.72 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.73 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.48 sec) h2o-32_4.inp -131.07520911521172 OK ( 3.10 sec) MoS.inp -2.99616182900092 OK ( 0.47 sec) n2.inp -4.86560729572791 OK ( 0.65 sec) s2.inp -4.83731808711857 OK ( 0.18 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.48 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.83 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.11 sec) si_kp1.inp -10.06358203475393 OK ( 0.89 sec) si_kp2.inp - OK ( 11.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/DFTB/regtest-nonscc (169 of 243) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.28 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.49 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.66 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 8.22 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-stress (174 of 243) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.40 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.38 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.34 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.26 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.38 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 ( 0.36 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452892E-02 OK ( 7.00 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.72 sec) mtd_test0_cuthill.inp -0.876148635049E-02 OK ( 6.91 sec) mtd_test0_hillslow.inp -0.975271933345E-02 OK ( 6.61 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-15 (165 of 243) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-gapw (186 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-4-1 (187 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.58 sec) htest_2.inp -17.14603641576940 OK ( 0.46 sec) htest_3.inp -17.14603641576939 OK ( 0.48 sec) htest_4.inp -17.14603641576939 OK ( 0.41 sec) htest_5.inp -17.14603641576940 OK ( 0.40 sec) htest_6.inp -17.14603641576941 OK ( 0.64 sec) htest_7.inp -17.13771713040774 OK ( 0.65 sec) htest_8.inp -17.13771713040775 OK ( 0.58 sec) htest_9.inp -17.13771713040774 OK ( 0.71 sec) hlsd_1.inp -16.81101156919300 OK ( 1.56 sec) hlsd_2.inp -16.81101156919300 OK ( 1.28 sec) hlsd_3.inp -16.81101156919300 OK ( 1.07 sec) hlsd_4.inp -16.81101156919301 OK ( 1.17 sec) hlsd_5.inp -16.81101156919300 OK ( 1.06 sec) hlsd_6.inp -16.80070757657568 OK ( 0.97 sec) hlsd_7.inp -16.80070757657565 OK ( 1.15 sec) hlsd_8.inp -16.80070757657568 OK ( 1.38 sec) hlsd_9.inp -16.80070757657568 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hirshfeld (175 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-1 (189 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-4 (188 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.31 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.51 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.32 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.10 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.11 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.13 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.11 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.39 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.47 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.13 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.09 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.33 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.82 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.70 sec) sod.inp 0.119421504330E+02 OK ( 0.24 sec) sod2.inp 0.119421504330E+02 OK ( 0.25 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.90 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.14 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.52 sec) H2O-ST_debug.inp 0.0000019833 OK ( 4.72 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.39 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.27 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.56 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.58 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-2 (170 of 243) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.73 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.93 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.98 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 7.77 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 7.38 sec) o2-gapw-uks-4.inp 0.766313E+03 OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-5 (172 of 243) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-14 (191 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-chi-1 (190 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.15 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.14 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.13 sec) epc_1.inp -4.07357205844602 OK ( 0.20 sec) epc_2.inp -4.07355023693330 OK ( 0.13 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.23 sec) fdeb_2.inp - OK ( 1.06 sec) fdeb_3.inp - OK ( 0.94 sec) fdeb_4.inp - OK ( 1.56 sec) fdeb_5.inp - OK ( 0.96 sec) fdeb_6.inp - OK ( 1.30 sec) fdeb_7.inp - OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/DFTB/regtest (183 of 243) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.87 sec) H2-vib_tc.inp -5.75148845 OK ( 5.63 sec) H2O-2.inp -17.14619644954590 OK ( 0.96 sec) H2O-3.inp -17.14553123459408 OK ( 1.37 sec) H2O-4.inp -17.14677584574920 OK ( 1.14 sec) ZrO.inp -62.20520122489678 OK ( 0.63 sec) Ar-12.inp -21.04251999575906 OK ( 0.88 sec) Ar-13.inp -21.12624107439710 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-2-1 (181 of 243) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-10 (192 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-refine (193 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.33 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.33 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.28 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.36 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.48 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.52 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.63 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.73 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.15 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.16 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.27 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.24 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.19 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.18 sec) no_ot_precond_3.inp -24.42342773825243 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.21 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.25 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.27 sec) no_ot_precond_8.inp -24.50843741738435 OK ( 0.23 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.22 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-refine-2 (180 of 243) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-1 (194 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.32 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.22 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.25 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.21 sec) epc_1.inp -5.77019903377017 OK ( 0.24 sec) epc_2.inp -5.77017237051011 OK ( 0.26 sec) epc_3.inp -5.77019903377017 OK ( 0.29 sec) epc_4.inp -5.77021119370205 OK ( 0.29 sec) fdeb_1.inp - OK ( 1.27 sec) fdeb_2.inp - OK ( 1.04 sec) fdeb_3.inp - OK ( 1.02 sec) fdeb_4.inp - OK ( 1.44 sec) fdeb_5.inp - OK ( 1.07 sec) fdeb_6.inp - OK ( 1.55 sec) fdeb_7.inp - OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/xTB/regtest (184 of 243) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 5.14 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 6.18 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 6.06 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.69 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-image (176 of 243) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 22.17 sec) acid_water_meta.inp -79.84585655592802 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-meta (178 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-1 (196 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-2 (197 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/SE/regtest_2 (195 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260905 OK ( 3.46 sec) 2gly_IT-NEB-CV.inp -1.78745287515964 OK ( 5.83 sec) 2gly_IT-NEB-CV-res.inp -1.79824935454860 OK ( 1.83 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295000815 OK ( 9.88 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84512716780046 OK ( 7.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-4 (177 of 243) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482489 OK ( 14.53 sec) H2O-02.inp -17.157097357547684 OK ( 14.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-2 (179 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-md-lgvregion (199 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.77 sec) HeH-cdft-secant.inp -2.43380161366947 OK ( 2.82 sec) HeH-cdft-broyden-bt1.inp -2.43247404298138 OK ( 5.16 sec) HeH-cdft-broyden-bt2.inp -2.43226496743029 OK ( 4.71 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791020902 OK ( 3.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-4-1 (187 of 243) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.29 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.09 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.13 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.08 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.13 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.05 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.30 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.22 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.06 sec) argon.inp -0.211229963864E+00 OK ( 0.98 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.87 sec) water_1.inp 0.374760458659E-02 OK ( 1.15 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.16 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.13 sec) water_2.inp 0.268336530288E-02 OK ( 1.04 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-1-1 (189 of 243) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-8 (201 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-2-erf (198 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094175 OK ( 3.22 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.25 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.10 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.99 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.36 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.41 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.33 sec) dftd3src1.inp -0.02610167828267 OK ( 6.67 sec) dftd3src2.inp -0.01190472609911 OK ( 11.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dft-vdw-corr-1 (182 of 243) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-2 (202 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-2-swave (200 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728119 OK ( 2.59 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.95 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 7.99 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-gapw (186 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-eda (203 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.59 sec) crys_per_qmmm_anal.inp -0.03306937241365 OK ( 2.63 sec) crys_per_qmmm_spln.inp -0.03306936676700 OK ( 2.83 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.75 sec) acn-qmmm-re.inp -14.78512402428246 OK ( 0.77 sec) acn-conn-1.inp -291.98859623991046 OK ( 2.89 sec) wat_nacl.inp -16.691503876219251 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-4 (188 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-gauss (204 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.90 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.15 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.11 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.16 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.09 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.734695738723E+00 OK ( 2.11 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 ( 0.09 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.04 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-14 (191 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-3 (205 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.86 sec) water-cdft-1.inp 7.980507208154 OK ( 0.39 sec) water-cdft-2.inp 7.980507208154 OK ( 0.44 sec) water-cdft-3.inp 7.980507208154 OK ( 0.46 sec) water-cdft-4.inp 7.980507208154 OK ( 0.46 sec) water-cdft-5.inp 7.980507208154 OK ( 0.43 sec) water-cdft-6.inp 7.980507208154 OK ( 0.42 sec) water-cdft-9.inp 9.993315307080 OK ( 5.70 sec) water-cdft-7.inp 7.895327942825 OK ( 0.43 sec) water-cdft-8.inp 7.980463707323 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-1 (194 of 243) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.17 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.15 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.14 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.25 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.71 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.62 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.63 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.67 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.25 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.30 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.64 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.27 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.74 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.90 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-10 (192 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-1-vib (207 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.91 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.68 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.96 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-chi-1 (190 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-all-electron (208 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-epr-2 (206 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.49 sec) NO2-ROKS.inp -203.77833570926913 OK ( 3.35 sec) C-levelshift.inp -37.44694658478289 OK ( 1.77 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.02 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gapw-2 (197 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-1 (209 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.83 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.85 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.90 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.75 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.63 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.79 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.62 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.71 sec) Si_tersoff_qmmm.inp -3418.06809308956917 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/SE/regtest_2 (195 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FARMING/regtest-1 (210 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/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 ( 0.02 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-2020-01-23_20-25-39/tests/Fist/regtest-gauss (204 of 243) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.99 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 0.94 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 1.12 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.05 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.80 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.74 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 2.08 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 2.02 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.63 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-refine (193 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FE/regtest-1 (211 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-2-erf (198 of 243) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.60 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.45 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.47 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.41 sec) langevin_regions-5.inp -34.36743837328400 OK ( 2.17 sec) langevin_regions-6.inp -34.36335765695710 OK ( 2.06 sec) langevin_regions-7.inp -34.37404052082775 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-md-lgvregion (199 of 243) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743673 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733717 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-2-swave (200 of 243) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-as (215 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012325 OK ( 8.34 sec) Li.inp -7.442887463667663 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mp2-1 (196 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rtp-1 (216 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-9 (212 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-11 (214 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-refine-3 (213 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 22.43 sec) C2H4_GRRM.inp -13.92453880691084 OK ( 0.35 sec) h2o_GRRM.inp 1465.675518 OK ( 3.48 sec) C2H4_frozen_GRRM.inp -13.92453880691084 OK ( 0.31 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.62 sec) C2H4_SCINE.inp -13.13721155237886 OK ( 0.61 sec) h2o_SCINE.inp 1465.675518 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-gpw-9 (185 of 243) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-13 (217 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.86 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.53 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.42 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.54 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.42 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.74 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.67 sec) HeH-cdft-5.inp 0.1451730892952 OK ( 1.03 sec) HeH-cdft-6.inp 0.1451730892952 OK ( 1.01 sec) HeH-cdft-7.inp 0.1451730892952 OK ( 0.91 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.38 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-2 (202 of 243) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641183 OK ( 12.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-almo-eda (203 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-3 (218 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-2 (219 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.02 sec) G87_2.inp -0.145433971013E+01 OK ( 3.16 sec) G96.inp -0.136974966200E+01 OK ( 3.33 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.53 sec) water.inp -0.217671791223E-04 OK ( 1.20 sec) water_vel.inp 0.326955141887E-03 OK ( 0.95 sec) water_2.inp 0.210987116850E-02 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-8 (201 of 243) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-3-1 (220 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.77 sec) farming-2.inp - OK ( 0.72 sec) farming-3.inp - OK ( 0.69 sec) farming-4.inp - OK ( 0.77 sec) farming-5.inp - OK ( 0.80 sec) farming-6.inp - OK ( 0.61 sec) farming-7.inp - OK ( 0.64 sec) farming-8.inp - OK ( 0.72 sec) farming-9.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FARMING/regtest-1 (210 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mom-1 (221 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880770 OK ( 2.09 sec) wfn_ex2.inp -636.12635360967954 OK ( 2.02 sec) wfn_ex3.inp -636.12635356503461 OK ( 2.58 sec) wfn_ex4.inp -636.12635359101193 OK ( 2.33 sec) H2O-4.inp -636.04298707565044 OK ( 3.62 sec) LiH.inp 1.045281E+01 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-3 (205 of 243) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.39 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-11 (214 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-3 (223 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-1 (222 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.36 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.52 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-9 (212 of 243) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.55 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.48 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231921 OK ( 0.95 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231919 OK ( 0.88 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.35 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.31 sec) o2_ot_refine_3.inp -31.60858514412412 OK ( 0.55 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.49 sec) h2o_ot_precond_1.inp -16.05766867320428 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.16 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.18 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-refine-3 (213 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/optimize_input/regtest-1 (224 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.93 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.86 sec) H2-rtp.inp -0.90223968349591 OK ( 1.17 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.29 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.14 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-rtp-1 (216 of 243) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-properties/resp (226 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.04 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.84 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-all-electron (208 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-2 (227 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-spin-spin-1 (225 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088569 OK ( 3.14 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104151 OK ( 3.14 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 3.33 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-hybrid-1 (209 of 243) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.91 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.53 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-epr-2 (206 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-1 (228 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-field (229 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.93 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 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-2020-01-23_20-25-39/tests/Fist/regtest-13 (217 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FE/regtest-3 (230 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.37 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.77 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/optimize_input/regtest-1 (224 of 243) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-optbas (231 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.39 sec) 2gly_DIIS-NEB.inp -2.62726002522035 OK ( 1.43 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 1.00 sec) 2gly_DIIS-SD-2.inp -1.06490775790869 OK ( 1.28 sec) 2gly_DIIS-DNEB.inp -1.91989337360324 OK ( 1.43 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-2 (219 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-linearscaling (232 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.36 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.96 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-3 (218 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SWARM/regtest-glbopt-1 (233 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.04 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 2.49 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.62 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574946 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-cdft-3-1 (220 of 243) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-field efield.inp - OK ( 0.19 sec) dfield.inp - OK ( 0.11 sec) efield_md.inp 0.374760458659E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/Fist/regtest-field (229 of 243) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS (235 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.31 sec) be.inp -14.49107600944466 OK ( 10.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-as (215 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/TAMC/regtest (234 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 0.90 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.62 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.63 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.54 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-pao-3 (223 of 243) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.41 sec) H-0.inp -0.319258384771667 OK ( 0.09 sec) H2-0.inp -0.993280881213762 OK ( 0.15 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SE/regtest-3-1 (228 of 243) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-3 (236 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-lrigpw (238 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.81 sec) h2o_pbe_mom_s1.inp -16.95846444424901 OK ( 0.96 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 0.96 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.78 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 1.05 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.76 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-mom-1 (221 of 243) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FE/regtest-2 (239 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lsroks (237 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.64 sec) w3-filter.inp -51.14051793380911 OK ( 0.86 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-linearscaling (232 of 243) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-fftw (240 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775263 OK ( 1.29 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.32 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.23 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-1 (222 of 243) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096040 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QMMM/QS/regtest-lrigpw (238 of 243) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.61 sec) CH3OH_periodic.inp 2.456029 OK ( 0.41 sec) graphite.inp -1.073313 OK ( 1.35 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.49 sec) graphite_REPEAT.inp 0.006058 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-properties/resp (226 of 243) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-libxc (241 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sto (242 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-4 (243 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.86 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/NEB/regtest-3 (236 of 243) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/ATOM/regtest-libxc (241 of 243) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.41 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.60 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FE/regtest-1 (211 of 243) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lsroks O2.inp -31.43642997434279 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-lsroks (237 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.74 sec) ch4-gapw-issc-2.inp 0.1124123675275536E+01 OK ( 0.95 sec) no-gapw-issc-1.inp 0.2411285287408617E+03 OK ( 1.03 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.43 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.98 sec) he-polar-1.inp 0.136258E+02 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-spin-spin-1 (225 of 243) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.34 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28421940E-01 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/SWARM/regtest-glbopt-1 (233 of 243) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271149 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-fftw (240 of 243) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.27 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.57 sec) vib-mixed.inp 2160.694012 OK ( 3.04 sec) dip-mixed.inp -17.248506334900586 OK ( 0.83 sec) vib-int-mixed.inp 2284.491113 OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-ot-1-vib (207 of 243) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FE/regtest-2 (239 of 243) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845338 OK ( 1.08 sec) opt-1.inp -.46916008E+03 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-optbas (231 of 243) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/TAMC/regtest dimer.inp -31.336010781093186 OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/TAMC/regtest (234 of 243) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.44 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/FE/regtest-3 (230 of 243) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.36 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-nmr-2 (227 of 243) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sto H2O_t1.inp -75.65968909943848 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-sto (242 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS C.inp -5.33863059845551 OK ( 6.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS (235 of 243) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.85 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902113 OK ( 0.77 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.67 sec) H2O-dft-ls-PROOT4.inp -17.031737702667687 OK ( 0.65 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145982 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145986 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145918 OK ( 0.63 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152430 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/tests/QS/regtest-dm-ls-scf-4 (243 of 243) done in 10.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-23_20-25-39 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=102.87, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=40.8032, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=26.5572, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.538, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.916, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.548, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3247 Number of NEW tests 0 Total number of tests 3247 GREPME 0 0 3247 0 3247 X Summary: correct: 3247 / 3247; 24min Status: OK -------------------------------------------------------------------------- Regtest took 1463.00 seconds. -------------------------------------------------------------------------- Thu Jan 23 20:50:01 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-01-23 20:50:02+00:00