StartDate: 2021-05-14 11:03:03+00:00 CpuId: 24x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm GpuId: 1x Tesla P4 CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional Trying to pull image cp2k-toolchain-cuda-pascal... image not found. #################### Building Image cp2k-toolchain-cuda-pascal #################### Dockerfile: /tools/toolchain/Dockerfile.cuda_mkl Build-Args: LIBINT_LMAX=4 GPU_VERSION=P100 Sending build context to Docker daemon 504.3kB Step 1/14 : FROM nvidia/cuda:11.0-devel-ubuntu20.04 11.0-devel-ubuntu20.04: Pulling from nvidia/cuda d72e567cc804: Already exists 0f3630e5ff08: Already exists b6a83d81d1f4: Already exists 651c4abefb41: Already exists dfde59c9d941: Already exists 9b2bcdc98b8a: Already exists 3c0d268a007b: Already exists 598190a71a49: Already exists e443ecf23a62: Already exists dd2746b0dfcd: Already exists Digest: sha256:bd7a97c99c7a2bcc183ea07e6b193727de3d180b8c8d118575c6a7968d30c80c Status: Downloaded newer image for nvidia/cuda:11.0-devel-ubuntu20.04 ---> eb3fd0466c63 Step 2/14 : ARG GPU_VERSION ---> Using cache ---> bcf081d24bf9 Step 3/14 : ARG LIBINT_LMAX=5 ---> Using cache ---> 515de5dc4e1c Step 4/14 : COPY ./install_requirements_ubuntu.sh . ---> Using cache ---> f150c0ff56c1 Step 5/14 : RUN ./install_requirements_ubuntu.sh ---> Using cache ---> 6cf0e1a3cebb Step 6/14 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran mpich libmpich-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 31818d1c6a98 Step 7/14 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 4b92cbb412fc Step 8/14 : ENV LD_LIBRARY_PATH ${CUDA_PATH}/lib64:${LD_LIBRARY_PATH} ---> Using cache ---> 656aab67b097 Step 9/14 : RUN wget -q https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2019.PUB -O- | apt-key add - && echo 'deb https://apt.repos.intel.com/mkl all main' > /etc/apt/sources.list.d/intel-mkl.list && apt-get update -qq && apt-get install -qq --no-install-recommends intel-mkl-64bit-2019.4-070 && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 59ca3b3d9962 Step 10/14 : ENV MKLROOT=/opt/intel/compilers_and_libraries/linux/mkl ---> Using cache ---> c251620cf9fa Step 11/14 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> c50e839227fd Step 12/14 : COPY ./scripts ./scripts ---> 52bfffb08744 Step 13/14 : COPY ./install_cp2k_toolchain.sh . ---> ecedb6c92aad Step 14/14 : RUN ./install_cp2k_toolchain.sh --mpi-mode=mpich --math-mode=mkl --with-reflapack=no --with-scalapack=no --libint-lmax=${LIBINT_LMAX} --gpu-ver=${GPU_VERSION} && rm -rf ./build ---> Running in 4e8d3df9bf10 MPI is detected and it appears to be MPICH nvcc found, enabling CUDA by default Compiling with 24 processes. ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step gcc took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.10.tar.gz: OK Checksum of OpenBLAS-0.3.10.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.18.5.tar.gz: OK Checksum of cmake-3.18.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.18.5 Step cmake took 245.00 seconds. ==================== Finding MPICH from system paths ==================== path to mpirun is /usr/bin/mpirun path to mpicc is /usr/bin/mpicc path to mpif90 is /usr/bin/mpif90 path to mpic++ is /usr/bin/mpic++ libmpi is found in ld search path libmpicxx is found in ld search path Step mpich took 0.00 seconds. Step valgrind took 0.00 seconds. Step reflapack took 0.00 seconds. ==================== Finding MKL from system paths ==================== MKLROOT is found to be /opt/intel/compilers_and_libraries/linux/mkl libm is found in ld search path libdl is found in ld search path Step mkl took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.8.tar.gz: OK Checksum of fftw-3.3.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.8 Step fftw took 101.00 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 308.00 seconds. ==================== Installing LIBXC ==================== libxc-5.1.4.tar.gz: OK Checksum of libxc-5.1.4.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-5.1.4 Step libxc took 63.00 seconds. Step libsmm took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.16.1.tar.gz: OK Checksum of libxsmm-1.16.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.16.1 Step libxsmm took 18.00 seconds. Step scalapack took 0.00 seconds. ==================== Installing cosma ==================== cosma-2.2.0.tar.gz: OK Checksum of cosma-2.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cosma-2.2.0 Step cosma took 46.00 seconds. ==================== Installing ELPA ==================== elpa-2020.11.001.tar.gz: OK Checksum of elpa-2020.11.001.tar.gz Ok patching file nvcc_wrap Installing from scratch into /opt/cp2k-toolchain/install/elpa-2020.11.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2020.11.001/gpu Step elpa took 452.00 seconds. Step ptscotch took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 0.00 seconds. Step quip took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.6.tar.gz: OK Checksum of gsl-2.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.6 Step gsl took 69.00 seconds. Step plumed took 1.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.12.0.tar.bz2: OK Checksum of hdf5-1.12.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.12.0 Step hdf5 took 140.00 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. ==================== Installing spglib ==================== spglib-1.16.0.tar.gz: OK Checksum of spglib-1.16.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.0 Step spglib took 2.00 seconds. ==================== Installing libvori ==================== libvori-210412.tar.gz: OK Checksum of libvori-210412.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-210412 Step libvori took 21.00 seconds. ==================== Installing spfft ==================== SpFFT-0.9.13.tar.gz: OK Checksum of SpFFT-0.9.13.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-0.9.13 Step spfft took 14.00 seconds. ==================== Installing spla ==================== SpLA-1.2.1.tar.gz: OK Checksum of SpLA-1.2.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.2.1 Step spla took 17.00 seconds. ==================== Installing SIRIUS ==================== SIRIUS-7.0.2.tar.gz: OK Checksum of SIRIUS-7.0.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.0.2 Step sirius took 249.00 seconds. ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory path to nvcc is /usr/local/cuda/bin/nvcc libcudart is found in ld search path libnvrtc is found in ld search path libcuda is found in ld search path libcufft is found in ld search path libcublas is found in ld search path Found lib directory /usr/local/cuda-11.0/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.0/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.0/targets/x86_64-linux/lib/stubs Found lib directory /usr/local/cuda-11.0/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.0/targets/x86_64-linux/lib Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_cuda.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda.psmp Wrote /opt/cp2k-toolchain/install/arch/local_cuda.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage_cuda.pdbg ========================== 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 24 ARCH=local VERSION="ssmp sdbg psmp pdbg" 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 4e8d3df9bf10 ---> 3ec325d0a992 Successfully built 3ec325d0a992 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-cuda-pascal-arch-f73:gittree-204a562-buildargs-107bf74 Pushing image cp2k-toolchain-cuda-pascal... done. Trying to pull image cp2k-cuda-pascal... image not found. #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda-psmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-cuda-pascal-arch-f73:gittree-204a562-buildargs-107bf74 Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 3ec325d0a992 Step 3/9 : WORKDIR /workspace ---> Running in 6499cf70ed2f Removing intermediate container 6499cf70ed2f ---> 2e881b1e9dd2 Step 4/9 : COPY ./scripts/install_basics.sh . ---> b9adc2810100 Step 5/9 : RUN ./install_basics.sh ---> Running in 78f6516c0a40 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20131 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Preparing to unpack .../git_1%3a2.25.1-1ubuntu3.1_amd64.deb ... Unpacking git (1:2.25.1-1ubuntu3.1) over (1:2.25.1-1ubuntu3) ... Setting up git (1:2.25.1-1ubuntu3.1) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.1) ... done. Cloning cp2k repository... done. Removing intermediate container 78f6516c0a40 ---> 7d0094bb2bef Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 0fe7f35b7eb1 Step 7/9 : RUN ./install_regtest.sh local_cuda psmp ---> Running in 551866534f37 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage_cuda.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage_cuda.pdbg' './local_cuda.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_cuda.pdbg' './local_cuda.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.psmp' './local_cuda.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_cuda.sdbg' './local_cuda.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.ssmp' './local_cuda_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda_warn.psmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 551866534f37 ---> 1bcbce36b8a6 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> c9d7c9a8d954 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local_cuda", "psmp"] ---> Running in 116ddc73ac12 Removing intermediate container 116ddc73ac12 ---> e0a37c7b24f4 Successfully built e0a37c7b24f4 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-cuda-pascal-arch-f73:gittree-3b5c76b-buildargs-0166987 Pushing image cp2k-cuda-pascal... done. #################### Running Image cp2k-cuda-pascal #################### ========== Fetching Git Commit ========== CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional ========== Running Test ========== Compiling cp2k... done. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local_cuda/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local_cuda -version psmp -cp2kdir ../../../ *************************** testing started ****************************** started on Fri May 14 11:57:17 UTC 2021 configuration: local_cuda-psmp regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17 regtesting location last dir: /workspace/cp2k/regtesting/local_cuda/psmp/LAST-local_cuda-psmp ---------------------------- Settings ------------------------------------ maxtasks = 24 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -np 2 /workspace/cp2k/regtesting/local_cuda/psmp/../../..//exe/local_cuda/cp2k.psmp cp2k_postfix = cp2k_version = psmp dir_triplet = local_cuda job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 24 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Adjust arch files to removed SRLDA functional --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 362330 362330 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 = mpif90 LD = mpif90 # DFLAGS = -D__GRID_CUDA -D__DBCSR_ACC -D__PW_CUDA -D__LIBXSMM -D__parallel -D__MKL -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -m64 -I/opt/intel/compilers_and_libraries/linux/mkl/include -I/opt/intel/compilers_and_libraries/linux/mkl/include/fftw -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/gpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/gpu/include/elpa_openmp-2020.11.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include/cuda -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -m64 -I/opt/intel/compilers_and_libraries/linux/mkl/include -I/opt/intel/compilers_and_libraries/linux/mkl/include/fftw -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/gpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/gpu/include/elpa_openmp-2020.11.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.4/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/cosma-2.2.0/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib/cuda' -L'/opt/cp2k-toolchain/install/elpa-2020.11.001/gpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.11.001/gpu/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/cuda' -L'/opt/cp2k-toolchain/install/SpLA-1.2.1/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.2.1/lib/cuda' -L'/opt/cp2k-toolchain/install/sirius-7.0.2/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.2/lib/cuda' -L'/usr/local/cuda-11.0/targets/x86_64-linux/lib' -Wl,-rpath='/usr/local/cuda-11.0/targets/x86_64-linux/lib' -L'/usr/local/cuda-11.0/targets/x86_64-linux/lib/stubs' -Wl,-rpath='/usr/local/cuda-11.0/targets/x86_64-linux/lib/stubs' LIBS = -lsirius -lcusolver -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lTiled-MM -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -L/opt/intel/compilers_and_libraries/linux/mkl/lib/intel64 -Wl,-rpath=/opt/intel/compilers_and_libraries/linux/mkl/lib/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -lpthread -lm -ldl -lvori -lstdc++ -lstdc++ -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt # CXX = gcc CXXFLAGS = -O2 -fno-omit-frame-pointer -g -march=native -mtune=native -I${CUDA_PATH}/include -std=c++11 -fopenmp CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -m64 -I/opt/intel/compilers_and_libraries/linux/mkl/include -I/opt/intel/compilers_and_libraries/linux/mkl/include/fftw -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/gpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/gpu/include/elpa_openmp-2020.11.001/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include/cuda -std=c11 -Wall -Wextra -Werror $(DFLAGS) -I${CUDA_PATH}/include GPUVER = P100 NVCC = nvcc NVFLAGS = -arch sm_60 -O3 -Xcompiler='-fopenmp' --std=c++11 $(DFLAGS) # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 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 (psmp) =========== gcc --version gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 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. ========== NVCC (psmp) ========== nvcc --version nvcc: NVIDIA (R) Cuda compiler driver Copyright (c) 2005-2020 NVIDIA Corporation Built on Wed_Jul_22_19:09:09_PDT_2020 Cuda compilation tools, release 11.0, V11.0.221 Build cuda_11.0_bu.TC445_37.28845127_0 =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 24 ARCH=local_cuda VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/make.out) make -j 24 ARCH=local_cuda VERSION=psmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local_cuda/psmp/../../..//exe/local_cuda/cp2k.psmp : linux-vdso.so.1 (0x00007ffc8333f000) libcusolver.so.10 => /usr/local/cuda/lib64/libcusolver.so.10 (0x00007f23eb8e6000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007f23e9615000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f23e95c5000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f23e90b1000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f23e8df0000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f23e8db4000) libdl.so.2 => /usr/lib/x86_64-linux-gnu/libdl.so.2 (0x00007f23e8da8000) libpthread.so.0 => /usr/lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f23e8d83000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f23e8ae7000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f23e8adf000) libmpich.so.12 => /usr/lib/x86_64-linux-gnu/libmpich.so.12 (0x00007f23e8790000) libmkl_scalapack_lp64.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_scalapack_lp64.so (0x00007f23e7e88000) libmkl_gf_lp64.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_gf_lp64.so (0x00007f23e7318000) libmkl_sequential.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.so (0x00007f23e5d7d000) libmkl_core.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.so (0x00007f23e1aa8000) libmkl_blacs_intelmpi_lp64.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x00007f23e1866000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f23e159e000) libm.so.6 => /usr/lib/x86_64-linux-gnu/libm.so.6 (0x00007f23e144f000) libmvec.so.1 => /usr/lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f23e1423000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f23e1240000) libcudart.so.11.0 => /usr/local/cuda/lib64/libcudart.so.11.0 (0x00007f23e0fc2000) libnvrtc.so.11.0 => /usr/local/cuda/lib64/libnvrtc.so.11.0 (0x00007f23df7d7000) libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f23de2c9000) libcufft.so.10 => /usr/local/cuda/lib64/libcufft.so.10 (0x00007f23d4405000) libcublas.so.11 => /usr/local/cuda/lib64/libcublas.so.11 (0x00007f23ce5b5000) libmpichfort.so.12 => /usr/lib/x86_64-linux-gnu/libmpichfort.so.12 (0x00007f23ce532000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f23ce4f0000) libgcc_s.so.1 => /usr/lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f23ce4d5000) libc.so.6 => /usr/lib/x86_64-linux-gnu/libc.so.6 (0x00007f23ce2e3000) /lib64/ld-linux-x86-64.so.2 (0x00007f24122c5000) librt.so.1 => /usr/lib/x86_64-linux-gnu/librt.so.1 (0x00007f23ce2d8000) libz.so.1 => /usr/lib/x86_64-linux-gnu/libz.so.1 (0x00007f23ce2ba000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f23ce270000) libcublasLt.so.11 => /usr/local/cuda/lib64/libcublasLt.so.11 (0x00007f23c30e1000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack pw_cuda xsmm dbcsr_acc spglib mkl sirius libvori libbqb grid_cuda Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/test/UNIT/parallel_rng_types_unittest (1 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/UNIT/parallel_rng_types_unittest (1 of 271) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/test/UNIT/memory_utilities_unittest (2 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/UNIT/memory_utilities_unittest (2 of 271) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/test/UNIT/libcp2k_unittest (3 of 271) Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/test/UNIT/grid_unittest (4 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-grid (5 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-corr_dipm (6 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-gapw (7 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rs-dhft (8 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/UNIT/grid_unittest grid_unittest - OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/UNIT/grid_unittest (4 of 271) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sos-mp2-lr (9 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/UNIT/libcp2k_unittest (3 of 271) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rpa-lr (10 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.35 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-corr_dipm (6 of 271) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-lr (11 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356123 OK ( 10.50 sec) H2O-rsLDAlrMP2.inp -16.899255585036279 OK ( 9.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rs-dhft (8 of 271) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-xastdp (12 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661947 OK ( 27.09 sec) H2O-sos-mp2-lr.inp -16.861066997408003 OK ( 8.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sos-mp2-lr (9 of 271) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw2x (13 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477199 OK ( 2.95 sec) simple_non-ortho_grid_validate.inp -18.04976254477227 OK ( 2.55 sec) simple_non-ortho_grid_ref.inp -18.04976254477227 OK ( 2.52 sec) simple_non-ortho_grid_dgemm.inp -18.05635361765745 OK ( 2.62 sec) simple_ortho_grid_auto.inp -21.04944231395060 OK ( 1.75 sec) simple_ortho_grid_validate.inp -21.04944231395060 OK ( 1.73 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 1.75 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 1.55 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 6.62 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 7.11 sec) H2O-1_ortho_grid_auto.inp -17.17857476450142 OK ( 6.35 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-grid (5 of 271) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-negf (14 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265857 OK ( 6.65 sec) H2O-mp2-gpw-lr.inp -16.964068900721966 OK ( 7.72 sec) H2O-ri-mp2-lr.inp -16.861821881786049 OK ( 9.03 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033299 OK ( 19.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-lr (11 of 271) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-negf-fft (15 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559901 OK ( 9.69 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018902 OK ( 13.67 sec) H2O-rpa-axk-lr.inp -16.840956522832570 OK ( 15.97 sec) H2O-rpa-cubic-lr.inp -16.867724875643198 OK ( 23.13 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753776 OK ( 23.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rpa-lr (10 of 271) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-rpa-axk (16 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-negf li_chain.inp - OK ( 53.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-negf (14 of 271) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-rpa-rse (17 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 59.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-negf-fft (15 of 271) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-hirshfeld-2 (18 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753359 OK ( 8.68 sec) Cubic_RPA_RSE_H2.inp -1.174785704101149 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-rpa-rse (17 of 271) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-hirshfeld (19 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405791123 OK ( 23.13 sec) RPA_AXK_H2O_svd.inp -17.230359322891537 OK ( 21.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-rpa-axk (16 of 271) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SIRIUS/regtest-1 (20 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.78 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.31 sec) HeH-cdft-state-2.inp 1.849710970093 OK ( 2.09 sec) HeH-mixed-cdft-1.inp 204.357138289188 OK ( 1.24 sec) HeH-mixed-cdft-2.inp 154.149819064008 OK ( 1.37 sec) HeH-mixed-cdft-3.inp -2.80477609770118 OK ( 1.15 sec) HeH-mixed-cdft-8.inp 204.357138289188 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-hirshfeld-2 (18 of 271) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-embed (21 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 2.08 sec) He+-noconstraint.inp -2.05007934458372 OK ( 1.03 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.99 sec) HeH-cdft-1.inp 1.135281643193 OK ( 1.02 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.04 sec) HeH-cdft-3.inp 1.197176182563 OK ( 1.01 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-hirshfeld (19 of 271) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pod (22 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918412 OK ( 13.72 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918405 OK ( 12.17 sec) CH3-BP-CAUCHY.inp -7.34857884918415 OK ( 13.26 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959400 OK ( 9.25 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 6.09 sec) H2O-ADMMP-OPTX.inp -16.84585714177489 OK ( 6.03 sec) O2-triplet-ADMMS.inp -31.32005439183594 OK ( 36.66 sec) MD-1.inp -8.05212222523856 OK ( 22.44 sec) H2-geo-ALL.inp -1.15560300364763 OK ( 14.03 sec) MD-2-ALL.inp -8.05318571883465 OK ( 18.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-gapw (7 of 271) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-debug-1 (23 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.21 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.56 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.71 sec) H2O-B3LYP-full-restart.inp - OK ( 2.15 sec) CO-PBE0.inp 519.471902 OK ( 6.69 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 9.79 sec) H2O-32-ot_solver.inp 500.422869 OK ( 20.45 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.03 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.75 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 5.76 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 5.59 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 5.78 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 21.98 sec) CH3-PBE-uks.inp 265.243341 OK ( 14.58 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 5.01 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-xastdp (12 of 271) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-debug-2 (24 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 12.64 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 12.55 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 12.58 sec) O2-HF-uks.inp 524.866496 OK ( 9.95 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 33.85 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 6.98 sec) Ne-pbc-truncated.inp 919.922795 OK ( 7.93 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 19.29 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 17.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw2x (13 of 271) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-debug-3 (25 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 7.58 sec) helium-pbe-4A.inp -5.08059541376908 OK ( 8.04 sec) helium-pbe-5A.inp -5.08297663728513 OK ( 10.34 sec) ethylene-pbe-4A.inp -26.56120428945603 OK ( 13.37 sec) furane-pbe-4A.inp -80.83277823390642 OK ( 24.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pod (22 of 271) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-diag (26 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SIRIUS/regtest-1 Au.inp -147.225566687649064 OK ( 15.67 sec) Fe.inp -253.637351930673162 OK ( 11.92 sec) Fe_dos.inp -253.637351930673162 OK ( 12.18 sec) He-full-potential.inp -2.834735467737730 OK ( 42.12 sec) SrVO.inp -156.376729558311183 OK ( 21.15 sec) LiF.inp -36.658529469371935 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SIRIUS/regtest-1 (20 of 271) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-1 (27 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 38.53 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 44.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-debug-3 (25 of 271) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-2 (28 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 13.24 sec) h2o_polar.inp 0.164538039002E+02 OK ( 17.58 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 12.55 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 16.38 sec) h2o_gga.inp 0.163373158129E+02 OK ( 36.59 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 35.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-debug-1 (23 of 271) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-3 (29 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331286461E+02 OK ( 38.94 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 38.42 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 19.64 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 45.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-debug-2 (24 of 271) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-4 (30 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.70 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 4.77 sec) H2O-field.inp - OK ( 12.91 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.70 sec) HF-field.inp -5.62817044142138 OK ( 3.36 sec) HF-field-gopt.inp -5.66007154675300 OK ( 2.61 sec) HF-field-debug.inp - OK ( 12.97 sec) HF-dfilter-debug.inp - OK ( 7.47 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 3.15 sec) HF-dfield.inp -5.66099020966660 OK ( 1.55 sec) HF-dfield-debug.inp - OK ( 5.77 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.88 sec) HF-loc-field-gopt.inp -5.66976248274791 OK ( 2.89 sec) HF-loc-field-debug.inp - OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-2 (28 of 271) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-5 (31 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 6.89 sec) ch2o_geo.inp -7.84652942485171 OK ( 2.46 sec) ch2o_lsd.inp -7.19650182424154 OK ( 10.12 sec) ch2o_smear.inp -7.19650182424154 OK ( 6.74 sec) tmol.inp -41.90853885813244 OK ( 4.53 sec) h2.inp -1.03458111733093 OK ( 1.73 sec) h2_kab.inp -0.99816595710837 OK ( 1.53 sec) h2o-md.inp -185.14802701162782 OK ( 11.39 sec) h2o_str.inp -5.76547341028038 OK ( 8.26 sec) h2o-atprop.inp -185.16704903779501 OK ( 9.60 sec) h2o-atprop0.inp -187.45499307089000 OK ( 1.98 sec) si_geo.inp -14.55678348978413 OK ( 3.16 sec) si_kp.inp -14.75431646565681 OK ( 16.37 sec) h2o_dimer.inp -11.54506384130837 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-1 (27 of 271) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-debug (32 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 3.98 sec) He2-cdft-diag-1.inp -4.526329437291811 OK ( 4.21 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 4.35 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 3.52 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 3.23 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 3.21 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 3.36 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 3.36 sec) He2-mixed-cdft-diag-7.inp 535.869873289157 OK ( 3.29 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112128603 OK ( 3.78 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417274707 OK ( 4.19 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790170743 OK ( 3.49 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520645 OK ( 14.89 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492494 OK ( 13.10 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075426420 OK ( 16.32 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176343 OK ( 14.38 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401499 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-diag (26 of 271) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-strong (33 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501112 OK ( 3.81 sec) H2O-32-xtb-ls-2.inp -46.150675466617486 OK ( 2.21 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.60 sec) H2O-32-xtb-ls-4.inp -92.315984055047466 OK ( 2.06 sec) H2O-32-xtb-ls-5.inp -92.315984900840022 OK ( 2.27 sec) H2O-32-xtb-ls-6.inp -92.315984055047466 OK ( 1.99 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 2.77 sec) H2O-32-xtb-ls-8.inp -92.315984903564356 OK ( 2.55 sec) H2O-xtb-tc2-1.inp -92.315984177510899 OK ( 2.04 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 2.64 sec) H2O-32-xtb-trs4.inp -46.150675498649143 OK ( 1.78 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649143 OK ( 2.01 sec) h2o_vib.inp 1465.664690 OK ( 6.41 sec) tmol.inp -41.908538858132438 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-4 (30 of 271) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-elpa-2 (34 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 1.75 sec) h2o_rtp.inp -5.76549019124213 OK ( 8.90 sec) h2o_emd.inp -5.76683221354591 OK ( 6.50 sec) si8_wan.inp -14.36403406802527 OK ( 3.63 sec) si_kp.inp -14.75266668155250 OK ( 2.23 sec) tmol.inp -41.90853885813244 OK ( 7.70 sec) ch2o.inp -7.84456570305608 OK ( 1.09 sec) ch2o_print.inp -7.84456570305608 OK ( 2.94 sec) ch2o_cube.inp -7.84456570305607 OK ( 2.03 sec) ch2o_dens.inp -7.84456570305608 OK ( 2.18 sec) ch2o_loc.inp -13.55045387785762 OK ( 6.60 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.90 sec) si_print.inp -14.75266668154352 OK ( 1.97 sec) si_band.inp -14.75266668154352 OK ( 2.13 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 1.54 sec) graphite-stm.inp -7.91352193418856 OK ( 7.49 sec) si_dos.inp -14.75266668154352 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-3 (29 of 271) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-5 (35 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484177 OK ( 1.73 sec) H2O-elpa-redistribute-forced.inp -16.973327966484170 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-elpa-2 (34 of 271) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Pimd/regtest-1 (36 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716959 OK ( 12.16 sec) bn.inp -50.599959228811926 OK ( 8.81 sec) BNH2-sheet.inp -13.641848377424125 OK ( 8.37 sec) FH-chain.strong.inp -98.638850796748173 OK ( 9.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-strong (33 of 271) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Pimd/regtest-2 (37 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385551908 OK ( 19.46 sec) H2O_H2_pbe_mp2.inp -18.317851247006214 OK ( 34.79 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682816313 OK ( 26.92 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805933289 OK ( 51.80 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711922 OK ( 8.45 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558191 OK ( 7.70 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 14.48 sec) H2O_H2_pbe_grid.inp -18.324624975505639 OK ( 18.28 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 7.29 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 7.31 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.62 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766002 OK ( 29.20 sec) H2O_H2_pbe_FAB.inp -18.382658543410475 OK ( 28.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-embed (21 of 271) done in 292.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-grad (38 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 2.63 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 2.29 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 5.33 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 7.21 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 3.07 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 4.83 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 10.56 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 5.15 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 18.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-debug (32 of 271) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kp-2 (39 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 1.70 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.81 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 4.95 sec) He2H-cdft-state-2a.inp 1.994632273692 OK ( 4.02 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 2.41 sec) He2H-mixed-cdft-1.inp -6.84813719589610 OK ( 2.13 sec) He2H-mixed-cdft-2.inp -7.90368524100159 OK ( 2.74 sec) He2H-mixed-cdft-3.inp -5.78009324693296 OK ( 2.28 sec) He2H-mixed-cdft-4.inp -6.73674733891994 OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-5 (35 of 271) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-2 (40 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034616 OK ( 14.80 sec) H2O_grad_gpw.inp -16.990049557423195 OK ( 17.32 sec) H2_H2_no_freeHFX.inp -2.307711033963864 OK ( 7.67 sec) O2_dyn.inp -31.519148246527120 OK ( 15.97 sec) O2_dyn_mme.inp 0.50585576 OK ( 29.22 sec) CH_dyn_screen.inp -5.700371305138067 OK ( 16.07 sec) MOM_MP2_geoopt.inp -13.969020200432757 OK ( 26.85 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 28.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-grad (38 of 271) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt-2 (41 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 38.49 sec) Ar_2.inp -1055.79170847232990 OK ( 2.90 sec) Ar_3.inp -1055.30526447110992 OK ( 2.35 sec) Al_1_4.inp -8.27931596571895 OK ( 20.46 sec) H_sym.inp - OK ( 1.17 sec) cc1.inp -45.64761389790412 OK ( 14.75 sec) cc2.inp -46.03625569798456 OK ( 15.46 sec) C_bs.inp -11.26359819446578 OK ( 1.54 sec) C_band1.inp -45.08915810850807 OK ( 5.87 sec) C_band2.inp -45.08915810850808 OK ( 5.60 sec) C_band3.inp -45.08903830921250 OK ( 10.67 sec) ccn1.inp 12.8455 OK ( 5.78 sec) ccn2.inp 12.8456 OK ( 7.72 sec) ccn3.inp 3.7586 OK ( 4.41 sec) ccn4.inp 3.7586 OK ( 5.11 sec) cc2_lri.inp -55.63725192296487 OK ( 9.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kp-2 (39 of 271) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt-3 (42 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 72.68 sec) ice.inp -46.31849039724637 OK ( 12.46 sec) ice2.inp -46.30633640910415 OK ( 19.92 sec) Ru_geo.inp -7.01246011344004 OK ( 12.62 sec) ef_stress1.inp - OK ( 39.80 sec) ef_stress2.inp - OK ( 5.20 sec) ef_stress3.inp - OK ( 100.59 sec) ef_stress4.inp - OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/xTB/regtest-5 (31 of 271) done in 293.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-p-efield (43 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 35.10 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 41.64 sec) w512_pint_nose.inp 9.5780711530208755 OK ( 2.60 sec) w512_pint_gle.inp -3.5646497002019459 OK ( 3.23 sec) w512_pint_pile.inp 3.1079980573533792 OK ( 3.97 sec) w512_pint_piglet.inp 218.99114652708738 OK ( 21.34 sec) w512_pint_qtb_fp0.inp 3.1097152626532893 OK ( 4.54 sec) w512_pint_qtb_fp1.inp 3.1102704018036995 OK ( 5.12 sec) w512_pint_qtb_fp1-1.restart 3.1548759203864165 OK ( 4.26 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.62 sec) he32_density.inp -2.1415575929544192E-005 OK ( 3.26 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 19.68 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 9.87 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 21.98 sec) water-in-helium-striding.inp 9.2149634888322965E-002 OK ( 21.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Pimd/regtest-2 (37 of 271) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-stress (44 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718070E-002 OK ( 0.39 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.55 sec) h2o_pint_qs_nve.inp -17.137404051037056 OK ( 9.36 sec) h2o_pint_qs_nose.inp -17.129537082566625 OK ( 7.67 sec) h2o_pint_qs_nose_restart.inp -17.129536882732676 OK ( 8.84 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.32 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.33 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.36 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.47 sec) he32_only.inp -2.1415575929544192E-005 OK ( 38.41 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 38.23 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 37.31 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 38.42 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 35.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Pimd/regtest-1 (36 of 271) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-rpa (45 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 15.95 sec) ch2o_t2.inp 0.241502E+00 OK ( 17.77 sec) ch2o_t3.inp 0.182932E+00 OK ( 15.30 sec) ch2o_t4.inp 0.241502E+00 OK ( 11.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt-3 (42 of 271) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kg (46 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 16.82 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 12.82 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 12.23 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 10.32 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 18.70 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 18.36 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 16.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt-2 (41 of 271) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ec (47 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170954E-01 OK ( 6.97 sec) H2O_stress_numdiag_mme.inp 7.71586254405E-02 OK ( 15.24 sec) H2_stress_num.inp -3.15708775887E+00 OK ( 15.88 sec) H2_stress_num_mme.inp -1.10003978494E+00 OK ( 11.79 sec) CH3_stress_an.inp 1.66383002554E+01 OK ( 19.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-stress (44 of 271) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-4 (48 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 10.51 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243742 OK ( 10.81 sec) RI_RPA_CH3.inp -7.415612316029156 OK ( 13.70 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 10.88 sec) RI_RPA_minimax_H_atom.inp -0.510122901484696 OK ( 6.03 sec) RI_RPA_H2O_minimax.inp -17.145691263471377 OK ( 10.80 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 10.76 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055618 OK ( 16.83 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745369 OK ( 12.66 sec) RI_RPA_H2O_svd.inp -17.145632690184989 OK ( 11.06 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845469 OK ( 9.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-rpa (45 of 271) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-8 (49 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kg H2_MD.inp -3.154884560358123 OK ( 16.11 sec) H2_MD-2.inp -3.154887164340058 OK ( 12.19 sec) H2_MD-3.inp -2.128219670508127 OK ( 8.14 sec) H2-libxc.inp -3.045353063882907 OK ( 1.78 sec) H2-libxc-ot.inp -3.045353063674068 OK ( 5.10 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 3.71 sec) geo-phase-1.inp -2.229629395491693 OK ( 18.48 sec) geo-phase-2.inp - OK ( 0.10 sec) H2_KG-1.inp -3.085715087444296 OK ( 1.47 sec) H2_KG-2.inp -3.226997976729166 OK ( 4.19 sec) H2_H2O-xcLC.inp -18.143825548681001 OK ( 4.20 sec) H2_H2O-xcLLP.inp -18.143534965542081 OK ( 4.72 sec) H2_H2O-xcPW86.inp -18.143043341041846 OK ( 4.60 sec) H2_H2O-xcPW91.inp -18.142668217740216 OK ( 3.61 sec) H2_H2O-xcT92.inp -18.143724635395113 OK ( 4.05 sec) H2_H2O_ks.inp -18.130229623675397 OK ( 3.03 sec) H2_H2O_lsks.inp -18.130225855669185 OK ( 4.22 sec) H2-none.inp -3.359679854255817 OK ( 3.41 sec) H2_H2O-vdW.inp -18.149003391709389 OK ( 4.33 sec) H2_H2O-lri.inp 0.00011458 OK ( 11.03 sec) H2_H2O-kglri.inp -18.315742974739734 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kg (46 of 271) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-2-3 (50 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153502 OK ( 2.94 sec) H2_H2O_ec.inp -18.464108628179225 OK ( 7.70 sec) H2_H2O_ecprim.inp -18.407102543305772 OK ( 11.16 sec) 2H2O_ecmao.inp -34.083890171069186 OK ( 23.61 sec) 2H2O_ecmao2.inp -34.502439004126195 OK ( 109.73 sec) H2O_ec.inp -17.262953794247277 OK ( 8.71 sec) HF_ec_dipole.inp -24.891706036835366 OK ( 11.52 sec) HF_ec_field.inp -24.890870603139469 OK ( 11.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ec (47 of 271) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sccs-3 (51 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048721 OK ( 9.70 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110428 OK ( 14.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sccs-3 (51 of 271) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-5 (52 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860828 OK ( 6.35 sec) H2O-field-gopt-lsd.inp -16.84348812829906 OK ( 7.94 sec) H2O-field.inp -15.90320150373295 OK ( 4.37 sec) H2O-field-lsd.inp -15.92914916395195 OK ( 4.99 sec) HF-field.inp -24.70767796237114 OK ( 12.55 sec) HF-field-gopt.inp -24.70292863028884 OK ( 29.45 sec) HF-field-debug.inp - OK ( 47.19 sec) HF-dfilter-debug.inp - OK ( 25.09 sec) HF-dfield-gopt.inp -24.70417205608726 OK ( 22.67 sec) HF-dfield.inp -24.70404339826409 OK ( 12.63 sec) HF-dfield-debug.inp - OK ( 40.81 sec) HF-loc-field.inp -24.70412191165740 OK ( 11.81 sec) HF-loc-field-gopt.inp -24.72100063320898 OK ( 31.70 sec) HF-loc-field-debug.inp - OK ( 30.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-p-efield (43 of 271) done in 324.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx (53 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329240 OK ( 4.48 sec) H2O_pao_exp.inp -17.202700832968361 OK ( 24.35 sec) H2O_pao_fock.inp -17.202700809208729 OK ( 51.77 sec) H2O_pao_rotinv.inp -17.202692126954137 OK ( 110.58 sec) H2O_pao_eq_prim.inp -17.202700829854862 OK ( 2.94 sec) H2O_pao_gth.inp -17.202684748189355 OK ( 58.93 sec) H2O_pao_exp_cluster.inp -17.202700830167259 OK ( 4.70 sec) H2O_pao_exp_cluster_sp.inp -17.202700093346046 OK ( 4.21 sec) H2O_pao_exp_sp.inp -17.202701439910303 OK ( 4.18 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 50.11 sec) H2O_pao_exp_hybrid.inp -17.202700830087188 OK ( 13.02 sec) H2O_pao_fock_hybrid.inp -17.202700806801570 OK ( 22.92 sec) H2O_pao_rotinv_hybrid.inp -17.202694078089255 OK ( 50.00 sec) H2O_pao_gth_hybrid.inp -17.202681595947652 OK ( 14.41 sec) H2O_ref2.inp -17.202822380856809 OK ( 4.29 sec) H2O_pao_rotinv_restart.inp -17.202811347256841 OK ( 6.24 sec) H2O_pao_check_grad.inp - OK ( 49.14 sec) H2O_pao_mixing.inp -17.204697953018282 OK ( 32.32 sec) H2O_pao_minimal.inp -17.140031230471738 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-2 (40 of 271) done in 569.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-2 (54 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379994 OK ( 2.37 sec) H2O-sl.inp -16.68704759379987 OK ( 3.35 sec) H2O-lsd-c.inp -16.68704759379994 OK ( 3.95 sec) H2O-lsd-sl.inp -16.68704759379987 OK ( 4.12 sec) H2O-lsd-c_ic.inp -16.68704759379994 OK ( 3.98 sec) H2O-lsd-sl_ic.inp -16.68704759379987 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-2 (54 of 271) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-7-1 (55 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 3.57 sec) si8_kerker.inp -31.15224294859120 OK ( 4.16 sec) si8_pulay.inp -31.16058546019467 OK ( 5.41 sec) si8_broy.inp -31.14863007620937 OK ( 3.80 sec) si8_pulay_md.inp -31.16148751713638 OK ( 12.06 sec) si8_pulay_skip.inp -31.16145405092691 OK ( 5.29 sec) si8_pulay_reduce.inp -31.16058546019435 OK ( 3.36 sec) si8_pulay_restore.inp -31.16058546019481 OK ( 3.85 sec) si8_pulay_inverse.inp -31.16058546019415 OK ( 3.68 sec) si8_pulay_inv_dbcsr.inp -31.16058546018999 OK ( 5.01 sec) si8_pulay_off.inp -33.01431207828382 OK ( 3.18 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986720 OK ( 3.06 sec) si8_pulay_mocubes.inp -31.16058546019491 OK ( 3.32 sec) si7c_kerker_test4.inp -32.89092890929147 OK ( 4.06 sec) si7c_kerker_test4_nopmix.inp -32.96309487122834 OK ( 3.94 sec) si7c_pulay_gapw.inp -32.83710556026533 OK ( 4.98 sec) si7c_broy_gapw.inp -32.76991775845865 OK ( 5.72 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208429 OK ( 6.43 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739011 OK ( 3.17 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873960 OK ( 7.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-5 (52 of 271) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mom-2 (56 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 3.48 sec) si8_broy_stm.inp -30.92831595126389 OK ( 4.46 sec) si8_broy_wc.inp 1902.3458368036 OK ( 6.34 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 9.18 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 9.61 sec) si8_broy_dav_t300.inp -30.97124289410830 OK ( 7.79 sec) si8_broy_dav_t300_r.inp -31.06536104796979 OK ( 11.21 sec) si8_broy_dav_t5000_r.inp -31.15851463940347 OK ( 10.13 sec) si8_broy_dav_t300_lsd.inp -30.97300207097182 OK ( 10.61 sec) si8_broy_std_md.inp -31.06548770703504 OK ( 8.54 sec) si8_broy_dav_md.inp -31.07283550686762 OK ( 13.62 sec) si8_broy_davsparse_md.inp -31.06607603274081 OK ( 10.45 sec) si8_broy_ch.inp -30.95911274385514 OK ( 7.10 sec) mao_1.inp -34.30168601758739 OK ( 18.49 sec) mao_2.inp -34.30168601758722 OK ( 21.63 sec) mao_3.inp -34.30168601758746 OK ( 22.05 sec) mao_4.inp -16.76483187199735 OK ( 19.66 sec) mao_5.inp -17.15424637321078 OK ( 11.11 sec) local_energy.inp -34.30165995965519 OK ( 7.06 sec) local_stress.inp -31.06560242697207 OK ( 10.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-8 (49 of 271) done in 279.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw (57 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 4.18 sec) H2O-6.inp -17.14603641519601 OK ( 2.22 sec) H2-geo-1.inp -0.58531808516802 OK ( 2.17 sec) H2-geo-2.inp -1.12365243716354 OK ( 4.18 sec) H2-geo-3.inp -1.12364549811055 OK ( 3.69 sec) H2-geo-4.inp -1.09108573600833 OK ( 9.09 sec) H2-geo-5.inp -1.15154865139811 OK ( 18.77 sec) Cu.inp -64.51883502594856 OK ( 6.86 sec) H2O-debug-1.inp -8.12084591824420 OK ( 6.49 sec) H2O-debug-2.inp -16.00183627257294 OK ( 7.40 sec) H2O-debug-3.inp -15.74262975093196 OK ( 3.39 sec) H2O-debug-4.inp -15.74262975093195 OK ( 4.44 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 8.05 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 11.58 sec) H2O-debug-7.inp -34.01122049555052 OK ( 12.28 sec) C2H4-meta.inp -14.34735860769572 OK ( 4.78 sec) test-pdb.inp -115.77996962516345 OK ( 5.94 sec) H2O+SC.inp - OK ( 6.22 sec) spin_restraint.inp -4.63868802466900 OK ( 5.62 sec) H2O-meta_g.inp -17.16168353866057 OK ( 11.79 sec) H2O-meta_hydro.inp -77.65379785769198 OK ( 12.33 sec) H2O-7.inp -17.14737299451046 OK ( 6.31 sec) H2O_wavelet_free.inp -16.59417144640718 OK ( 4.16 sec) H2O_wavelet_free2.inp -16.58217277110944 OK ( 2.48 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 2.64 sec) NO2-EFG-1.inp 0.2895206349781070E+00 OK ( 3.57 sec) H2O-8.inp -16.99998002342144 OK ( 2.28 sec) H2O-9.inp -17.16151288984376 OK ( 6.51 sec) H.inp -0.40345508311902 OK ( 1.17 sec) basis_none_1.inp -17.10569678759882 OK ( 20.84 sec) basis_none_2.inp -17.11076726695861 OK ( 15.70 sec) cell-1.inp -21.0495583581 OK ( 2.12 sec) cell-2.inp -21.0496558677 OK ( 1.95 sec) He3_multi_ddapc.inp -7.33496694484394 OK ( 2.93 sec) N.inp -9.66927782045849 OK ( 1.88 sec) N_notfixedMM.inp -9.66080047890001 OK ( 1.72 sec) h2o-otdiag.inp -17.09951347030897 OK ( 10.01 sec) h2o-diag.inp -16.10105776251689 OK ( 3.53 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 3.39 sec) h2o-otdiag-lsd.inp -12.43939517338396 OK ( 9.15 sec) H2O-extpot.inp -17.140002715569008 OK ( 6.12 sec) H-extpot.inp 0.367583149161543 OK ( 1.32 sec) H2O-analytic_vee.inp -17.165089831918653 OK ( 7.24 sec) H2O-read_cube.inp -17.165069594404660 OK ( 7.37 sec) 2H2O_meta_welltemp.inp -34.16302155139716 OK ( 10.07 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 4.04 sec) H2O-gapw.inp -17.13880431623735 OK ( 6.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-4 (48 of 271) done in 434.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rel (58 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 10.70 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581143 OK ( 9.68 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 12.46 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290687 OK ( 21.32 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959952 OK ( 18.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mom-2 (56 of 271) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-qps (59 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 10.70 sec) hcn_ts_r.inp 0.0841824034 OK ( 11.80 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 12.39 sec) hcn_ts_fix_e.inp -0.0641024025 OK ( 28.76 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 21.85 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 21.36 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 14.98 sec) hcn_md.inp -16.50121471895418 OK ( 12.88 sec) hcn_meta_coord.inp -16.65113632013806 OK ( 13.74 sec) hcn_meta_chaincoord.inp -16.64019903493690 OK ( 13.87 sec) hcn_meta_chaincoord_kind.inp -16.64019903493698 OK ( 14.44 sec) H2O_meta_pop.inp -17.15519748807547 OK ( 16.76 sec) H2O_meta_langevin.inp -17.16840573395376 OK ( 12.73 sec) Au13ico_mtd.inp -433.32355790138257 OK ( 34.88 sec) Au12_rmsd_AB_mtd.inp -397.79481882163867 OK ( 16.64 sec) Au12_rmsd_A_mtd.inp -397.77606915974377 OK ( 15.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-2-3 (50 of 271) done in 318.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sccs-1 (60 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408237 OK ( 9.56 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606656 OK ( 11.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sccs-1 (60 of 271) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kp-1 (61 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089184 OK ( 3.03 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 4.09 sec) H2O-hfx-3.inp -75.90339016479477 OK ( 4.08 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 11.36 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 10.83 sec) H2O_pw.inp -3.7204188635 OK ( 3.73 sec) H2O_pw_a.inp -3.7270114713 OK ( 4.62 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.29 sec) 4H2O-disk.inp -301.75610704461269 OK ( 10.06 sec) 4H2O-mix-disk-ram.inp -301.75610704460905 OK ( 8.69 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704459888 OK ( 11.17 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 25.62 sec) H2O-hfx-emd-restart.inp -0.168759280410E+02 OK ( 16.05 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 15.49 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 3.62 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 22.11 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 15.52 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 12.86 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.98 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx (53 of 271) done in 270.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kp-3 (62 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kp-3 cc1.inp -45.38964266770502 OK ( 19.60 sec) bn1.inp 27 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kp-3 (62 of 271) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-slab (63 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rel h2o-1.inp -75.93975427734651 OK ( 8.18 sec) h2o-2.inp -75.93978939364052 OK ( 8.07 sec) h2o-3.inp -75.94409355378973 OK ( 15.48 sec) h2o-4.inp -75.95928403960686 OK ( 22.86 sec) h2o-5.inp -75.51398967178960 OK ( 22.12 sec) Hg_rel.inp -19596.66535592465880 OK ( 24.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rel (58 of 271) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-pseudo (64 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.48 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.25 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.48 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.00 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.41 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.46 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.25 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.60 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.10 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.77 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.75 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.50 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.74 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.01 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.36 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.28 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.94 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.22 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.50 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.37 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.65 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.22 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.57 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.44 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.64 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.02 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.35 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.77 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.82 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.17 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.52 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.52 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.23 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.57 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.46 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.45 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.00 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.79 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.92 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.05 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.60 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.72 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.37 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.90 sec) UO2-4x4x4-core-shell-debug.inp 0.000002455530 OK ( 1.89 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.08 sec) UO2-4x4x4-autofit.inp -948.240950199992767 OK ( 1.21 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.48 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.63 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.54 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.44 sec) UO2-2x2x2-coord-2.inp -77.461096471996356 OK ( 0.91 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.41 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-7-1 (55 of 271) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-scc (65 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kp-1 c_1.inp -45.10384660417732 OK ( 6.61 sec) c_2.inp -45.68042106170535 OK ( 15.18 sec) c_3.inp -45.66762356227682 OK ( 6.86 sec) c_4.inp -45.66762356227680 OK ( 7.02 sec) c_5.inp -46.02680478900034 OK ( 5.53 sec) c_6.inp -45.65758013574265 OK ( 4.29 sec) c_gapw.inp -302.06260708591458 OK ( 6.79 sec) c_gapwxc.inp -45.66746891470714 OK ( 7.57 sec) cn_1.inp -49.27303752714375 OK ( 9.09 sec) c_dos.inp -45.65699752126651 OK ( 30.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kp-1 (61 of 271) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-scc-2 (66 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 24.46 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 22.51 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 26.48 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 24.26 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 21.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-slab (63 of 271) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-debug (67 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564388 OK ( 20.36 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855603 OK ( 21.19 sec) evGW_H2O_PBE.inp -17.052437673837773 OK ( 20.42 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855187600 OK ( 28.04 sec) evGW_OH_PBE.inp -16.414920515690934 OK ( 18.49 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185062929 OK ( 20.21 sec) G0W0_H2O_PBE_periodic.inp -17.144843116447706 OK ( 43.77 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 19.92 sec) evGW_OH_PBE_svd.inp -16.452864482257986 OK ( 22.77 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671450617 OK ( 17.59 sec) scGW0_H2O_PBE.inp -17.118441200805595 OK ( 19.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw (57 of 271) done in 290.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-3 (68 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 2.07 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 2.13 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 2.58 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-debug (67 of 271) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot (69 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083556412 OK ( 15.55 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083162786 OK ( 24.15 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 9.10 sec) H2O-ADMMS.inp -16.85334183947309 OK ( 9.78 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 49.27 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257204 OK ( 85.83 sec) O2-triplett-ADMMS.inp -31.21968910680486 OK ( 13.77 sec) H2O-ADMMS-OPTX.inp -16.85655784132827 OK ( 8.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-qps (59 of 271) done in 239.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-1 (70 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227767 OK ( 7.31 sec) C-HF-q4-semi.inp 7.4532330876 OK ( 6.37 sec) C-rsPBE-q4-semi.inp 7.3738759813 OK ( 6.52 sec) C-rsPBE-q4-num.inp 7.3738759580 OK ( 2.57 sec) C-rsPBE-q4-num-herm.inp 7.3738759953 OK ( 2.04 sec) H-B3LYP-q1.inp 2.5428633429 OK ( 6.84 sec) O-B97-q6.inp 30.4819187745 OK ( 7.21 sec) O-PBE0-q6.inp 2038.8603881516 OK ( 5.08 sec) O_KG.inp 0.9385716532E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.33 sec) C_nlcc_3.inp 21.5220716875 OK ( 5.20 sec) C_nlcc_4.inp 1463.2372560416 OK ( 16.08 sec) upf1.inp -5.352864657647 OK ( 0.39 sec) upf2.inp -5.363886120382 OK ( 0.37 sec) ecp1.inp -5.362932801635 OK ( 0.13 sec) ecp2.inp -5.362932801635 OK ( 0.10 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.30 sec) C_basis2.inp -37.728835366125 OK ( 0.10 sec) C_basis3.inp -13.923782735900 OK ( 0.23 sec) C_grb.inp -5.360945665362 OK ( 0.46 sec) C_grb2.inp -5.360945665362 OK ( 0.49 sec) Li_NLCC.inp 0.5527955347 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-pseudo (64 of 271) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-2-1 (71 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 4.77 sec) base2.inp -4.08611630192435 OK ( 9.84 sec) base3.inp -4.08519715577319 OK ( 14.46 sec) str1.inp -4.08612900850098 OK ( 8.61 sec) str2.inp -32.67544573650540 OK ( 45.36 sec) str3.inp -4.08521550626912 OK ( 41.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-scc-2 (66 of 271) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rtp-3 (72 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672848 OK ( 31.13 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 13.55 sec) Hplus_dbl_cstr_md.inp -0.240556884153805 OK ( 11.00 sec) H2O_dbl_cstr_otcg.inp -17.21985837788629 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-2-1 (71 of 271) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-vdw-corr-3 (73 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 3.74 sec) ch2o-2.inp -5.75087368892707 OK ( 1.80 sec) ch2o-3.inp -5.75463060809440 OK ( 3.80 sec) H+.inp 0.23499952945092 OK ( 0.75 sec) ch2o-4.inp -5.75087369849481 OK ( 2.75 sec) ch2o-5.inp -5.75463063389099 OK ( 5.27 sec) ch2o.inp -5.75087391751536 OK ( 1.77 sec) ch2o-r.inp -5.75087391754637 OK ( 1.61 sec) ch2o-p.inp -5.75087391754637 OK ( 0.85 sec) co.inp -5.04980895105760 OK ( 1.16 sec) h2o-1.inp -130.55701160134799 OK ( 4.00 sec) h2o-2.inp -130.54671457543003 OK ( 2.98 sec) h2o-3.inp -130.53135445145836 OK ( 4.42 sec) h2o-4.inp -130.55701202522695 OK ( 3.18 sec) h2o.inp -130.41378131485655 OK ( 1.65 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 6.57 sec) ch2o-ot1.inp -5.75817760657273 OK ( 2.68 sec) ch2o-ot2.inp -5.60300975790435 OK ( 2.57 sec) ch2o-ot3.inp -5.74238713882779 OK ( 2.86 sec) ch2o-ot4.inp -5.71482283252281 OK ( 2.69 sec) ch2o-ot6.inp -5.72519022607777 OK ( 2.77 sec) h2o-5.inp -130.55701160134808 OK ( 3.57 sec) test-lsd.inp -5.75878702495203 OK ( 4.28 sec) fa_atprop.inp -5.75463073188988 OK ( 2.58 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.93 sec) h2o_atprop.inp -130.55609411129299 OK ( 6.96 sec) h2o_md.inp -130.43511524968508 OK ( 5.08 sec) h2o_emd.inp -4.06522754234820 OK ( 8.00 sec) h2o_rtp.inp -4.06552855730938 OK ( 3.66 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 10.59 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 7.68 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 7.67 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.68 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.96 sec) h2o_disp3.inp -130.76542984866686 OK ( 5.60 sec) h2o-6.inp -131.25337252595816 OK ( 8.02 sec) h2o-7.inp -131.26536755467671 OK ( 9.67 sec) h2o-atprop1.inp -130.77763634728424 OK ( 7.61 sec) h2o-atprop2.inp -131.68099550861828 OK ( 7.44 sec) h2o-atprop3.inp -131.33465894123020 OK ( 5.29 sec) c_kp1.inp -13.76936383448731 OK ( 8.46 sec) c_kp2.inp -13.76786043591555 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-scc (65 of 271) done in 301.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-opt (74 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903288 OK ( 7.01 sec) argon06.inp -85.18920856558475 OK ( 4.63 sec) argon07.inp -85.02497817793923 OK ( 7.92 sec) argon08.inp -85.02306261372537 OK ( 7.54 sec) argon09.inp -85.02787775598853 OK ( 5.71 sec) argon10.inp -85.02786470427101 OK ( 5.63 sec) argon11.inp -84.67837136855222 OK ( 7.18 sec) argon12.inp -84.67843111945311 OK ( 9.56 sec) argon13.inp -84.81673425601524 OK ( 6.90 sec) argon14.inp -84.69943317947242 OK ( 2.40 sec) argon-beef.inp -42.46387625350557 OK ( 12.56 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.40 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.53 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.47 sec) dftd3bj_t4.inp -84.2983390350 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-vdw-corr-3 (73 of 271) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-block (75 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.78 sec) H+.TI.inp 0.01842623370778 OK ( 0.69 sec) He2H-.inp -0.64219584509881 OK ( 0.66 sec) H+-bloechl.inp 0.01842328533387 OK ( 0.68 sec) He2H-bloechl-md.inp -0.53855807719461 OK ( 0.95 sec) He2H-bloechl.inp -0.33998448719867 OK ( 0.65 sec) H2O-bloechl.inp -17.15579833528768 OK ( 3.51 sec) H2O-bloechl-Spl.inp -17.15578542650503 OK ( 3.97 sec) H2O-bloechl-restraint.inp -17.14839328266275 OK ( 4.22 sec) CN.inp 0.751382 OK ( 2.62 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 3.17 sec) 2H2O_bsse.inp -0.000221 OK ( 5.26 sec) 2H2O_bsse_r.inp -0.000221 OK ( 4.88 sec) 3H2O_bsse.inp -1.271011 OK ( 9.39 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 8.44 sec) OH-H2O-bsse.inp -0.112213 OK ( 22.32 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 3.72 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 3.14 sec) H2O-ref-1.inp -17.14023455320297 OK ( 2.86 sec) H2O-ref-2.inp -17.14023455845740 OK ( 2.30 sec) H2O-ata.inp -17.14619638497210 OK ( 3.83 sec) CN-lowdin.inp 1.000000 OK ( 3.38 sec) H-ROKS.inp -0.47437344093798 OK ( 2.29 sec) N-ROKS.inp -9.72861898224369 OK ( 1.71 sec) O2-ROKS.inp -31.86289250218326 OK ( 6.22 sec) H+solv1.inp -0.10460403923652 OK ( 2.22 sec) H2O-solv.inp -14.76967241543257 OK ( 4.32 sec) H2O-solv2.inp -14.76967241543256 OK ( 4.81 sec) H2O-xc_none.inp -13.34544293762803 OK ( 5.59 sec) dynamics.inp -15.53408184300002 OK ( 2.98 sec) CH3OH.inp - OK ( 5.99 sec) rsgrid-dist-2.inp -17.15330028606827 OK ( 4.12 sec) rsgrid-dist-3.inp -16.47649111001137 OK ( 8.50 sec) dynamics-2.inp -17.19699427513621 OK ( 4.28 sec) ghost_overlap.inp -17.10554013359496 OK ( 2.95 sec) ghost_overlap_vdw.inp -17.10561530430221 OK ( 3.20 sec) NO2-mulliken.inp 1.000000 OK ( 4.80 sec) NO2-lowdin.inp 1.000000 OK ( 5.38 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053507 OK ( 3.73 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 6.57 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 32.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-3 (68 of 271) done in 311.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ls-rtp (76 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395060 OK ( 1.57 sec) NO2_lsd.inp -41.80953286582599 OK ( 4.03 sec) Ar-2.inp -21.04944231395060 OK ( 1.87 sec) Ar-3.inp -21.04610871679242 OK ( 1.52 sec) H2O_tddfpt.inp - OK ( 15.44 sec) H2O-tddfpt-saop.inp -17.25120086999121 OK ( 21.77 sec) Ar-4.inp -21.02354170107188 OK ( 2.58 sec) Ar-5.inp -20.99356122928003 OK ( 1.59 sec) pyridine.inp -57.88808976772815 OK ( 3.45 sec) Ar-12.inp -20.98454527375587 OK ( 1.00 sec) Ar-6.inp -63.10192148105193 OK ( 1.58 sec) Ar-7.inp -63.10192148105190 OK ( 1.46 sec) Ar-8.inp -63.10192148105191 OK ( 1.24 sec) Ar-9.inp -63.29915444324035 OK ( 1.79 sec) Ar-10.inp -63.29916456439327 OK ( 1.54 sec) Ar-11.inp -63.29916456439328 OK ( 1.68 sec) Ar-13.inp -21.19887770475347 OK ( 2.28 sec) K2.inp -0.37652979317666 OK ( 2.24 sec) H2.inp -1.06345574964568 OK ( 0.96 sec) H2O-geoopt.inp -17.15265559026891 OK ( 4.50 sec) H2O-fixed.inp -17.15247383327703 OK ( 3.57 sec) h2o_dip_berry.inp 2.91646301 OK ( 4.48 sec) h2o_dip_iso.inp 2.88539751 OK ( 4.30 sec) H2-inpp.inp - OK ( 1.56 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.54 sec) core_pp_1.inp -17.06757316686476 OK ( 1.50 sec) core_pp_2.inp -16.52445511182578 OK ( 2.14 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.98 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.67 sec) Ar-fine-1.inp -21.10344502369167 OK ( 1.12 sec) H2O-none.inp -17.64549062000257 OK ( 1.68 sec) H2O-noheader.inp -17.64549062000257 OK ( 1.22 sec) h4.t1.inp -2.09271001057907 OK ( 0.95 sec) h4.t2.inp -1.16908577343929 OK ( 1.22 sec) h4.t3.inp -2.02728809228922 OK ( 0.83 sec) h4.t4.inp 2.20545334174386 OK ( 0.97 sec) h4.t5.inp -2.09271001057907 OK ( 0.96 sec) h2.t1.inp -1.13667556232085 OK ( 6.19 sec) h2.t2.inp -1.13667556232085 OK ( 8.41 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 15.63 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.00 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.85 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 2.10 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.96 sec) Ne_debug.inp -34.33457110264326 OK ( 5.03 sec) ghost_md.inp 0.00000000000000 OK ( 2.00 sec) hf.inp -19.51410572359588 OK ( 5.80 sec) He_PBE.inp -1.14398524502664 OK ( 1.45 sec) h2q.inp -0.76162210587785 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-1 (70 of 271) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/SE/regtest-force-mixing (77 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419152 OK ( 9.41 sec) H2-block-02.inp -5.92585104419152 OK ( 8.92 sec) H2-block-03.inp -5.92585104419152 OK ( 8.75 sec) H2-block-04.inp -5.92585104419152 OK ( 9.04 sec) H2-block-05.inp -6.05772455352533 OK ( 3.48 sec) H2-block-06.inp -5.79943194410819 OK ( 13.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-block (75 of 271) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-xc (78 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 4.47 sec) C2H4.inp -13.40449179131760 OK ( 9.59 sec) He2_ddapc_constraint.inp -5.12409717641057 OK ( 4.34 sec) He2_ddapc_constraint-2.inp -45.93905338657325 OK ( 4.31 sec) He2_ddapc_constraint-3.inp -6.83736408079226 OK ( 5.61 sec) He2_none.inp -5.14307655580282 OK ( 3.22 sec) He2_none_full_all.inp -5.14633419449014 OK ( 6.62 sec) He2_none_full_single.inp -5.14635296460519 OK ( 5.50 sec) He2_none_full_inverse.inp -5.14635321486684 OK ( 4.75 sec) He2_lumos.inp - OK ( 18.76 sec) H2O-geo-ot-evals.inp -16.79779859561346 OK ( 4.71 sec) H2O-geo-ot-mols.inp -33.56384349082020 OK ( 9.41 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 9.46 sec) H2O-geo-pdos.inp -17.11090886162135 OK ( 6.52 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 14.79 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 20.96 sec) H2O-geo-pdos_comp_list.inp -17.11090886166299 OK ( 14.40 sec) H2O-geo-ot-lumo-all.inp -17.08951226957507 OK ( 17.47 sec) sic_ddapc_rt.inp -13.49756236389594 OK ( 8.80 sec) He2_ddapc_constraint-4.inp -5.11306984458342 OK ( 4.93 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 13.74 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 9.02 sec) sic_energy.inp -16.68885651353145 OK ( 5.05 sec) C2H4-elf.inp -13.40989428421623 OK ( 5.99 sec) He_a_xyz.inp -2.79892971636464 OK ( 1.22 sec) He_a_xz.inp -2.79892418663783 OK ( 1.18 sec) He_a_yz.inp -2.79892418663783 OK ( 1.40 sec) He_a_xy.inp -2.79892418663783 OK ( 1.21 sec) He_a_x.inp -2.79892988624904 OK ( 1.31 sec) He_a_y.inp -2.79892988624904 OK ( 1.29 sec) He_a_z.inp -2.79892988624904 OK ( 1.17 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 6.00 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot (69 of 271) done in 315.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-wfn-fitting (79 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 13.24 sec) wfn_mix_1.inp -16.04727679179417 OK ( 11.08 sec) wfn_mix_2.inp -17.19408422718461 OK ( 21.97 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 19.29 sec) wfn_mix_loc-1.inp -16.86459883779084 OK ( 8.14 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 17.98 sec) wfn_mix_loc_mark-1.inp -16.75084004876569 OK ( 7.69 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 23.76 sec) H2O-delta-01.inp -16.81088193411485 OK ( 17.27 sec) H2O-delta-02.inp -17.17819891050900 OK ( 9.58 sec) H2O-delta-03.inp -16.81088185881687 OK ( 16.14 sec) H2O-delta-04.inp -17.17819854564586 OK ( 9.86 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 21.27 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rtp-3 (72 of 271) done in 242.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt (80 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 48.97 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 15.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/SE/regtest-force-mixing (77 of 271) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt-stda (81 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.04 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.09 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.04 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.04 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.08 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 11.09 sec) 3H2_PBE.inp -0.79527067237622 OK ( 17.78 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 12.06 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 19.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-xc (78 of 271) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-libxc (82 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.70 sec) geo_opt_cg_2pnt.inp -35.282422123859632 OK ( 0.91 sec) geo_opt_cg_fit.inp -35.282422125840128 OK ( 1.70 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 2.31 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.88 sec) cell_opt_direct_bfgs.inp -35.644084205321640 OK ( 2.29 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340718 OK ( 1.70 sec) cell_opt_direct_cg_gold.inp -35.644084195146604 OK ( 5.92 sec) cell_opt_direct_lbfgs.inp -35.644084204142452 OK ( 1.11 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653571 OK ( 4.63 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151204503 OK ( 2.98 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938355 OK ( 5.15 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084199540096 OK ( 4.56 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084199953802 OK ( 1.85 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.61 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241958 OK ( 0.93 sec) cs_geo_opt_cg_fit.inp -34.165775838192253 OK ( 2.07 sec) cs_geo_opt_cg_gold.inp -34.165775835825677 OK ( 1.81 sec) cs_geo_opt_lbfgs.inp -34.165775670048276 OK ( 0.39 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233512 OK ( 1.02 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 1.13 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578733 OK ( 3.07 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212206 OK ( 0.55 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767869 OK ( 2.29 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701720483 OK ( 1.59 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430623 OK ( 2.53 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865605936 OK ( 2.44 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395783258836 OK ( 1.48 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867267037 OK ( 0.66 sec) cell_sym_cubic.inp -129.122479136137571 OK ( 2.04 sec) cell_sym_hexagonal.inp -129.052065333100757 OK ( 2.71 sec) cell_sym_monoclinic.inp -129.286370286585623 OK ( 2.49 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702822643 OK ( 2.14 sec) cell_sym_none.inp -129.286370338439923 OK ( 2.10 sec) cell_sym_orthorhombic.inp -129.286369453621177 OK ( 2.44 sec) cell_sym_rhombohedral.inp -129.034371050827900 OK ( 2.34 sec) cell_sym_tetragonal_ab.inp -129.236924319946695 OK ( 1.92 sec) cell_sym_tetragonal_ac.inp -129.221951271178909 OK ( 2.27 sec) cell_sym_tetragonal_bc.inp -129.123186086818293 OK ( 1.78 sec) cell_sym_tetragonal.inp -129.236924317477531 OK ( 2.16 sec) cell_sym_triclinic.inp -129.286370323768409 OK ( 3.09 sec) cell_opt_constraint_none.inp -1210.562919201759087 OK ( 1.29 sec) cell_opt_constraint_xy.inp -1210.460826328517214 OK ( 1.84 sec) cell_opt_constraint_z.inp -1210.524637046926273 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-opt (74 of 271) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-2-2 (83 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 4.09 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 4.37 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 6.93 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 7.16 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 4.67 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 4.91 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 7.42 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 4.57 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 5.10 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 8.08 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 7.58 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 9.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt (80 of 271) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-1 (84 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055963 OK ( 7.75 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 6.58 sec) H2O-ls-emd-ngs.inp -17.02550719537815 OK ( 5.33 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 3.19 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 7.12 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 2.90 sec) H2O-ls-emd-scf-restart.inp -17.08906866055962 OK ( 3.13 sec) H2O-ls-emd-mcweeny.inp -17.08906866055960 OK ( 8.12 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336598 OK ( 3.50 sec) emd-KG.inp -18.11820168769548 OK ( 4.75 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 4.85 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.40 sec) H2O-ls-emd-mixing.inp -17.08894042536557 OK ( 13.77 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816963 OK ( 30.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ls-rtp (76 of 271) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-6-2 (85 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071327 OK ( 13.58 sec) CH3-PBE0.inp -7.36936246287976 OK ( 11.76 sec) CH3-PBE0_TC.inp -7.35880126707155 OK ( 17.67 sec) CH4-HSE06.inp -8.07752172778856 OK ( 10.04 sec) CH4-HSE06_2.inp -8.07752172778856 OK ( 10.47 sec) CH4-HSE06_TC_2.inp -8.07752172778857 OK ( 14.42 sec) CH4-rsLDA.inp -8.48091146595422 OK ( 10.86 sec) CH4-PBE0.inp -8.07859057522824 OK ( 10.19 sec) CH4-PBE0_TC.inp -8.06493647354371 OK ( 14.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-wfn-fitting (79 of 271) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-12 (86 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 5.46 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 5.19 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 4.94 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782965 OK ( 6.49 sec) si8_lsd_broy_stm.inp -30.92831595126388 OK ( 5.63 sec) si8_lsd_broy_wc_ene.inp 1440.4655689080 OK ( 5.10 sec) si8_lsd_broy_wc.inp 2032.3788458767 OK ( 8.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-6-2 (85 of 271) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lvlshift (87 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886797 OK ( 35.92 sec) H2O_mixed_periodic_planar.inp -17.23057683721450 OK ( 39.20 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192381 OK ( 16.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-2-2 (83 of 271) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-plus_u (88 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 15.79 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 28.05 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 14.93 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 3.73 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 3.06 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 7.90 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 14.96 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 8.28 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 8.46 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 9.07 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 6.55 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 7.21 sec) water_xTB.inp 0.185374E+00 OK ( 13.60 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-tddfpt-stda (81 of 271) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-1-3 (89 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 4.87 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 14.85 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455455 OK ( 18.94 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 24.42 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581142 OK ( 3.91 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074740 OK ( 11.60 sec) H2O-hybrid-cam-lda0.inp -76.47215215214945 OK ( 3.25 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455845 OK ( 20.58 sec) H2O-tpssx_libxc.inp -33.88300963208589 OK ( 4.66 sec) diamond_br89_libxc_uks.inp -11.06630465114332 OK ( 11.48 sec) diamond_br89_libxc.inp -11.06581270880663 OK ( 8.93 sec) H2O-tpss_lsd.inp -34.34060245665995 OK ( 12.54 sec) H2O-old_interface.inp -76.34479499905676 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-libxc (82 of 271) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-4 (90 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 9.16 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.44 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 8.41 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.23 sec) c2h2-gpw-reduce.inp -12.47387109223699 OK ( 8.71 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.58 sec) c2h2-gpw-restore.inp -12.47387109223699 OK ( 8.92 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lvlshift (87 of 271) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-1 (91 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 9.83 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 8.66 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739784 OK ( 4.05 sec) Ar_spatial_dep_dielec.inp -33.08869360710991 OK ( 10.94 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 16.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-1-3 (89 of 271) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw-ic-model (92 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.86 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.23 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.37 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.41 sec) water_massive.inp -0.643671130284E+01 OK ( 1.25 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.51 sec) acn-3.inp - OK ( 1.38 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.31 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.41 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.43 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.41 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.35 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.29 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.84 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.04 sec) test_ub2.inp 2.580760859555949 OK ( 0.04 sec) mfi.inp 0.433855168086E+00 OK ( 0.88 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.43 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.49 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.40 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.50 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.50 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.32 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.34 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.84 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.68 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.97 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.09 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.32 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.96 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.82 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.64 sec) interface.inp -0.582242994901E+00 OK ( 0.32 sec) interface-2.inp - OK ( 0.33 sec) mfi_geo.inp 0.1229559807 OK ( 0.73 sec) mfi_geo2.inp 0.0119785072 OK ( 0.86 sec) mfi_geo3.inp 0.0000039863 OK ( 1.37 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.65 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.68 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.59 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.58 sec) argon_opt_cell.inp -0.1961397941 OK ( 7.82 sec) argon_opt_cell_ks.inp -0.1951755528 OK ( 5.78 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.72 sec) Si_tersoff.inp -4.9278652447 OK ( 1.78 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.90 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.80 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 ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-12 (86 of 271) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-md (93 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328951 OK ( 1.46 sec) H2O-qmmm-gauss-1.inp -16.70851092184133 OK ( 11.72 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 2.84 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 3.59 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 6.50 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 3.44 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 2.47 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 2.40 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 3.63 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 2.23 sec) H2O-qmmm-gauss-10.inp -16.76034008277386 OK ( 1.76 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.84 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 2.43 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 2.40 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 4.47 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 8.35 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 4.75 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.81 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 7.37 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 6.80 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 5.68 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134873 OK ( 26.93 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 31.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-1 (84 of 271) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-1 (94 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 16.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw-ic-model (92 of 271) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-mp2 (95 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.48 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825148 OK ( 6.05 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541393 OK ( 6.89 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825148 OK ( 5.92 sec) MD-1.inp -8.09070010111084 OK ( 19.31 sec) MD-2_OT.inp -8.08815690728739 OK ( 16.78 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 16.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-4 (90 of 271) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-2 (96 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359857 OK ( 13.75 sec) almo-md-full-x-then-scf.inp -136.986095054991722 OK ( 20.74 sec) almo-md-no-aspc.inp -136.473484272129724 OK ( 9.14 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 13.56 sec) almo-md.inp -136.622582484212359 OK ( 12.07 sec) almo-md-wannier.inp -136.473478973446703 OK ( 9.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-md (93 of 271) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nonortho (97 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 5.50 sec) H2O-rks-otcg.inp 0.00810424620976 OK ( 6.83 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 10.21 sec) H2O-uks-otcg.inp 0.00708256745058 OK ( 13.51 sec) H2O-rks-diag-mulliken.inp 0.04016461029712 OK ( 7.58 sec) H2O-rks-otcg-mulliken.inp 0.04016161489848 OK ( 20.34 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 8.34 sec) H2O-uks-otcg-mulliken.inp 0.04340807378032 OK ( 25.93 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 4.86 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 5.79 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 6.49 sec) H2O-uks-otcg-lowdin.inp 0.08365011953275 OK ( 8.35 sec) H2O-rks-u_ramping.inp 0.04016157902019 OK ( 10.22 sec) H2O-uks-u_ramping.inp 0.04016672561890 OK ( 16.20 sec) H2O-rks-u_ramping_reset.inp 0.04016030366595 OK ( 14.04 sec) H2O-uks-u_ramping_reset.inp 0.04016518519700 OK ( 18.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-plus_u (88 of 271) done in 225.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-4 (98 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877440 OK ( 11.45 sec) RI_MP2_H2O_MME.inp -17.054236987683790 OK ( 8.10 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 12.58 sec) RI_MP2_CH3.inp -7.284101370683133 OK ( 10.82 sec) opt_basis_O_ext_init.inp -0.09704622631368 OK ( 10.84 sec) opt_basis_O_auto_gen.inp -0.09700205397947 OK ( 11.11 sec) opt_basis_O_num_func.inp -0.09706575106046 OK ( 10.22 sec) RI_MP2_CH3_auto.inp -7.283986189880398 OK ( 8.92 sec) RI_MP2_H2O_svd.inp -17.049450979835918 OK ( 7.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-mp2 (95 of 271) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/SE/regtest (99 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nonortho graphite.inp -0.195249325155E+02 OK ( 3.70 sec) graphite2.inp -0.197272966927E+02 OK ( 3.64 sec) graphite3.inp -0.195249325153E+02 OK ( 3.46 sec) graphite-stm.inp - OK ( 15.28 sec) graphite-lumo.inp -15.517030 OK ( 6.86 sec) graph_b111.inp 2.15956187930E+01 OK ( 11.71 sec) graph_b111_gapw.inp 1.70660769662E+01 OK ( 18.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nonortho (97 of 271) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-7-2 (100 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916434 OK ( 1.85 sec) H2_pao_exp.inp -1.160920889695209 OK ( 30.05 sec) H2_pao_fock.inp -1.160920879095255 OK ( 28.81 sec) H2_pao_rotinv.inp -1.160920882475835 OK ( 9.38 sec) H2_pao_gth.inp -1.160920853947511 OK ( 17.36 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 7.67 sec) H2_pao_exp_checkgrad.inp - OK ( 4.99 sec) H2_pao_fock_checkgrad.inp - OK ( 9.28 sec) H2_pao_rotinv_checkgrad.inp - OK ( 6.58 sec) H2_pao_gth_checkgrad.inp - OK ( 32.22 sec) H2_pao_fock_checkforces.inp - OK ( 3.69 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.74 sec) H2O_hybrid_ML.inp -17.187378917493426 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-1 (94 of 271) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-uks-1 (101 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567440 OK ( 7.31 sec) almo-no-deloc.inp -137.557304847844193 OK ( 7.18 sec) s-almo-no-deloc.inp -376.100830281439244 OK ( 17.97 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340154 OK ( 17.23 sec) FH-chain.inp -98.108319996509039 OK ( 8.32 sec) ion-pair.inp -115.006279639494437 OK ( 37.84 sec) LiF.inp -127.539319485672735 OK ( 21.22 sec) zero-electron-frag.inp -98.728605260076563 OK ( 15.50 sec) matrix-iterate.inp -127.379124535159889 OK ( 17.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-2 (96 of 271) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-periodic (102 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-1 Ac.inp -24338.791030113964 OK ( 0.14 sec) Ag.inp -5315.691187428827 OK ( 0.33 sec) Al.inp -242.815232497785 OK ( 0.28 sec) Am.inp -30427.792798441762 OK ( 0.42 sec) Ar.inp -526.694446799818 OK ( 0.24 sec) As.inp -2260.822276847673 OK ( 0.34 sec) At.inp -21838.167125322685 OK ( 0.06 sec) Au.inp -19017.203789898162 OK ( 0.14 sec) Ba.inp -8135.267022793053 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252420 OK ( 0.49 sec) B.inp -24.642996122822 OK ( 0.25 sec) Bk.inp -29092.102935137118 OK ( 0.25 sec) Br.inp -2573.230344502085 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522536 OK ( 0.04 sec) Ce.inp -7580.953295739583 OK ( 0.20 sec) Cf.inp -32945.088998310552 OK ( 0.15 sec) C.inp -37.800453482379 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.05 sec) Cm.inp -32145.587504855044 OK ( 0.12 sec) Co.inp -1380.064008932947 OK ( 0.18 sec) Cr.inp -1048.280115347608 OK ( 0.23 sec) Cs.inp -7783.852858866961 OK ( 0.36 sec) Cu.inp -1660.947580362260 OK ( 0.40 sec) Dy.inp -12424.359254432278 OK ( 0.29 sec) Er.inp -13365.376348109587 OK ( 0.27 sec) Es.inp -28975.418149043027 OK ( 0.05 sec) Eu.inp -11038.900942216111 OK ( 0.25 sec) Fe.inp -1269.185907354047 OK ( 0.06 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344670 OK ( 0.23 sec) Fr.inp -24256.533496930067 OK ( 0.23 sec) Ga.inp -141.305136524845 OK ( 0.08 sec) Gd.inp -10382.687670791551 OK ( 0.19 sec) Ge.inp -2076.605271023541 OK ( 0.47 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084752 OK ( 0.14 sec) Hg.inp -18489.969415112180 OK ( 0.46 sec) H.inp -0.457648648451 OK ( 0.05 sec) Ho.inp -12061.463640656410 OK ( 0.28 sec) I.inp -6277.337937891373 OK ( 0.04 sec) In.inp -5742.002592064516 OK ( 0.31 sec) Ir.inp -16809.392853649304 OK ( 0.37 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503371 OK ( 0.07 sec) La.inp -8907.178393448137 OK ( 0.16 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558718 OK ( 0.19 sec) Lu.inp -13847.754838320045 OK ( 0.15 sec) Md.inp -32034.920390459109 OK ( 0.19 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992360 OK ( 0.23 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.53 sec) Nb.inp -3788.706944734587 OK ( 0.19 sec) Nd.inp -9285.360557295482 OK ( 0.56 sec) Ne.inp -128.741292431383 OK ( 0.49 sec) Ni.inp -1507.584369129005 OK ( 0.45 sec) N.inp -54.324392743876 OK ( 0.12 sec) No.inp -32781.062987846941 OK ( 0.11 sec) Np.inp -26324.227023421852 OK ( 0.15 sec) O.inp -74.916452218172 OK ( 0.13 sec) Os.inp -16293.593739778889 OK ( 0.22 sec) Pa.inp -25009.637645804240 OK ( 0.19 sec) Pb.inp -19523.620036653560 OK ( 0.40 sec) Pd.inp -4937.941493761919 OK ( 0.39 sec) P.inp -341.025422074613 OK ( 0.65 sec) Pm.inp -9651.249736044903 OK ( 0.25 sec) Po.inp -20670.502303047495 OK ( 0.19 sec) Pr.inp -8895.969300207926 OK ( 0.15 sec) Pt.inp -16995.855824396454 OK ( 0.16 sec) Pu.inp -27028.459891878862 OK ( 0.42 sec) Ra.inp -14723.104398983769 OK ( 0.10 sec) Rb.inp -2936.319637163684 OK ( 0.39 sec) Re.inp -15779.783125021477 OK ( 0.10 sec) Rh.inp -4682.991529519682 OK ( 0.10 sec) Rn.inp -21819.776384259410 OK ( 0.54 sec) Ru.inp -4438.882360361487 OK ( 0.19 sec) Sb.inp -6310.230407621440 OK ( 0.22 sec) Sc.inp -758.665287388328 OK ( 0.16 sec) Se.inp -2401.120959563847 OK ( 0.29 sec) Si.inp -289.360567005379 OK ( 0.24 sec) S.inp -398.093297681921 OK ( 0.22 sec) Sm.inp -10038.122558654832 OK ( 0.35 sec) Sn.inp -6019.814831869660 OK ( 0.21 sec) Sr.inp -3129.388218546493 OK ( 0.21 sec) Ta.inp -14795.474901677382 OK ( 0.22 sec) Tb.inp -11229.649115708406 OK ( 0.15 sec) Tc.inp -4206.714144398874 OK ( 0.13 sec) Te.inp -6614.277191170426 OK ( 0.35 sec) Th.inp -24362.665311390003 OK ( 0.37 sec) Ti.inp -849.069869775765 OK ( 0.30 sec) Tl.inp -18964.980392422647 OK ( 0.16 sec) Tm.inp -12943.673231341261 OK ( 0.39 sec) U.inp -25598.130377186077 OK ( 0.72 sec) V.inp -941.660675122607 OK ( 0.09 sec) W.inp -15283.018032218426 OK ( 0.23 sec) Xe.inp -5307.534782330834 OK ( 0.19 sec) Yb.inp -13395.794054369191 OK ( 0.18 sec) Y.inp -3333.557345854187 OK ( 0.12 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697573 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-1 (91 of 271) done in 314.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-4 (103 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 2.42 sec) mol.inp -0.713831957463E+02 OK ( 17.17 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.97 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.90 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.88 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.64 sec) water_3_fdbg.inp -348.94150458005100 OK ( 7.31 sec) water_3_fdbg_inv.inp -352.12828908277055 OK ( 4.96 sec) water_3_full.inp -12.8190719912 OK ( 3.48 sec) water_3_full_num.inp -12.8190719693 OK ( 3.03 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 17.14 sec) water_3_walls.inp -0.127764135533E+02 OK ( 32.02 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 31.91 sec) zwitt.inp -0.336338875788E+02 OK ( 8.92 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 6.35 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 6.58 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.32 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/SE/regtest (99 of 271) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw (104 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-4 CO.inp -111.98853660284652 OK ( 2.60 sec) CO_xastpxfh.inp -92.34078808086274 OK ( 10.62 sec) CO_xastpxfh_locall.inp -92.76703520816099 OK ( 10.44 sec) CO_xastpxfh_150Ry.inp -92.84739365620364 OK ( 11.09 sec) CO_xastpxfh_pdos.inp -92.34078808085745 OK ( 20.62 sec) H2O_gpw.inp -17.10774257570866 OK ( 7.45 sec) Ne-BP.inp -128.04346037104096 OK ( 1.84 sec) H2O_gpw_full_gapw.inp -17.10774257570902 OK ( 6.75 sec) H2O_Onopaw.inp -17.10774257570898 OK ( 12.32 sec) H2O_allnopaw.inp -16.14000416633829 OK ( 74.38 sec) H2O_Hnopaw_pp.inp -14.67461500143200 OK ( 4.71 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.40 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.43 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.58 sec) H2O_Onopaw_gop.inp -17.10699808931146 OK ( 5.81 sec) Fe.inp -1169.32261586003915 OK ( 3.43 sec) H2O_constant_extpot_GAPW.inp -17.15693243216052 OK ( 4.09 sec) H2O_uniform_efield_GAPW.inp -17.15696477358611 OK ( 5.31 sec) O2_xas_beta_spin.inp -20.79715367779686 OK ( 9.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-4 (98 of 271) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-6 (105 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.04 sec) CH4-PBE0_TC.inp -7.94392207394986 OK ( 7.95 sec) CH3-PBE0_TC.inp -7.34351803811807 OK ( 7.07 sec) CH3-PBE0_TC_LRC.inp -7.35848767039028 OK ( 8.43 sec) CH4-PBE0_TC_LRC.inp -7.96099821193438 OK ( 6.03 sec) farming-1.inp - OK ( 9.80 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853460 OK ( 3.72 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 7.22 sec) wB97X-V.inp -1.11098988553847 OK ( 3.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-4 (103 of 271) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-1 (106 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501111 OK ( 4.62 sec) H2O-trunc-auto.inp -75.99943504501108 OK ( 5.53 sec) H2O-coul-0.inp -76.02314790926958 OK ( 5.32 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 11.44 sec) CH3-trunc-auto.inp -39.13005530524275 OK ( 10.23 sec) CH3-trunc-1.inp -39.36116309771747 OK ( 12.13 sec) CH3-trunc-auto-md.inp -0.387264302087E+02 OK ( 11.43 sec) CH3-coul-0.inp -39.39910229689121 OK ( 7.09 sec) h2o-respa.inp -76.02310918725244 OK ( 22.09 sec) h2o-respa_restart.inp -76.02267217093592 OK ( 15.44 sec) H2O-id-auto.inp -88.00800458675084 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-periodic (102 of 271) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-cdft (107 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.32 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.43 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.57 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310711 OK ( 0.63 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.63 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 1.16 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.68 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.60 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 1.02 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997935 OK ( 1.28 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 1.18 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735424 OK ( 1.07 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 1.51 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 1.35 sec) UO2-switch2binary_restart-1.inp -77.426302152735062 OK ( 1.52 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 1.84 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 1.85 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 1.53 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 1.44 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.38 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.95 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 1.15 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.69 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232780 OK ( 0.65 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309500 OK ( 0.73 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722132 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.74 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101347 OK ( 0.69 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.63 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 0.83 sec) UO2-2x2x2-cascade-1.inp -77.223324647988420 OK ( 2.42 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089582 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232780 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377141 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543701 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499331 OK ( 0.63 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070537 OK ( 0.76 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067809 OK ( 0.51 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070438 OK ( 0.39 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853711 OK ( 0.83 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851437 OK ( 0.43 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855303 OK ( 0.44 sec) UO2-4x4x4-fixd.inp -619.588154772236635 OK ( 0.81 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.97 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.05 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.29 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-7-2 (100 of 271) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-2-2 (108 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940736 OK ( 5.22 sec) HeH-water-cdft-state-1.inp - OK ( 10.40 sec) HeH-water-cdft-state-2.inp - OK ( 8.08 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 2.62 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 4.86 sec) HeH-water-mixed-cdft-3.inp -2.564762048120666 OK ( 5.41 sec) HeH-water-mixed-cdft-4.inp -2.564762048100515 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-cdft (107 of 271) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-1 (109 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 20.93 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 40.47 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 22.95 sec) O2-UKS-NMR-4.inp 0.714228E+03 OK ( 6.77 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 15.17 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 17.15 sec) O2-UKS-NMR-7.inp 0.681341E+03 OK ( 15.18 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 17.48 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 13.60 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 14.19 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 17.82 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 14.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-uks-1 (101 of 271) done in 249.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-1-1 (110 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414045 OK ( 2.44 sec) H2O-gapw-all.inp -75.88129901177524 OK ( 2.16 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 2.16 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 2.35 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 2.92 sec) H2O-gapwxc-gth.inp -17.16421780562355 OK ( 3.48 sec) H2S-gapw.inp -11.26886317831712 OK ( 2.17 sec) HF_gapw_all_LB.inp -98.78814781394752 OK ( 2.08 sec) OF_gapw_all_lsd_LB.inp -174.10093735008439 OK ( 4.09 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.08 sec) He2-all.inp -5.00398521082518 OK ( 2.39 sec) He2-all-md.inp -5.02915069972242 OK ( 4.61 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 2.30 sec) H2O-gapw-all_noortho.inp -75.88145710711734 OK ( 2.41 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.05 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.57 sec) Be_GAPW.inp -14.78558413889447 OK ( 1.47 sec) Na_atom.inp -154.80563563674301 OK ( 5.95 sec) h2o_dist.inp -17.10541211310299 OK ( 2.37 sec) H2S-gapw-gop.inp -11.25667348799377 OK ( 3.81 sec) H2S-gapw-ot.inp -11.03318649928834 OK ( 4.26 sec) H2S-gapw-gop-ot.inp -11.25777225805281 OK ( 4.83 sec) xrd.inp - OK ( 2.13 sec) HF_gapw_TPSS.inp -100.48684877582964 OK ( 23.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw (104 of 271) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-4 (111 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725421194 OK ( 7.25 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 8.63 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 9.80 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 9.32 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 4.02 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 4.76 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-1-1 (110 of 271) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kind (112 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 5.96 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.18 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 7.12 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.86 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.60 sec) no-gapw-1.inp 0.243661E+04 OK ( 14.64 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.40 sec) no-gapw-3.inp 0.135134E+05 OK ( 8.97 sec) no-gapw-4.inp 0.380130E+03 OK ( 12.51 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.95 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 5.74 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 6.25 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 20.89 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 15.18 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 6.79 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.51 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.56 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.38 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 7.12 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.38 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.14 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-6 (105 of 271) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-polar (113 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005873 OK ( 16.43 sec) H2_dist_0.9_pao.inp -1.153696829899650 OK ( 14.92 sec) H2_dist_1.2_pao.inp -1.105593015895886 OK ( 13.35 sec) H2_dist_0.9_GP.inp -1.153605590906851 OK ( 1.43 sec) H2_dist_0.9_NN.inp -1.153602373738992 OK ( 3.35 sec) H2_dist_0.9_LAZY.inp -1.153510619359196 OK ( 1.40 sec) H2_GP_pot_checkforces.inp - OK ( 5.08 sec) H2_GP_overlap_checkforces.inp - OK ( 4.27 sec) H2_GP_r12_checkforces.inp - OK ( 4.74 sec) H2_LAZY_checkforces.inp - OK ( 4.94 sec) H2_NN_r12_checkforces.inp - OK ( 8.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-4 (111 of 271) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-5 (114 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kind ch2o_1.inp -22.56644338703030 OK ( 2.51 sec) ch2o_2.inp -22.56644338703027 OK ( 2.81 sec) ch2o_3.inp -59.93603129436826 OK ( 2.96 sec) ch2o_4.inp -59.93603129436821 OK ( 2.75 sec) ch2o_5.inp -22.56644338703030 OK ( 2.21 sec) ch2o_6.inp -59.93603129436822 OK ( 2.44 sec) ch2o_7.inp -22.56644338703027 OK ( 2.33 sec) ch2o_8.inp -22.56644338703027 OK ( 2.30 sec) ch2o_9.inp -22.56644338703027 OK ( 2.48 sec) H2_upf.inp -1.13501865230204 OK ( 4.66 sec) H2O_upf.inp -17.11481126386083 OK ( 8.99 sec) CH2O_upf.inp -22.74199322119713 OK ( 12.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-kind (112 of 271) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-1 (115 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 3.93 sec) H2O-print.inp -17.13993294347305 OK ( 11.15 sec) H2O-OT-1.inp -17.13993288711858 OK ( 5.16 sec) H2O-OT-2.inp -17.13993271169254 OK ( 4.93 sec) H2O-OT-3.inp -17.14010565296122 OK ( 7.63 sec) H2O-OT-4.inp -17.13983663796184 OK ( 4.39 sec) H2O-OT-5.inp -17.14028120016576 OK ( 3.95 sec) H2O-OT-6.inp -17.14023441038941 OK ( 6.42 sec) H2-1.inp -0.81434928939888 OK ( 2.42 sec) H2-2.inp -0.80551808334122 OK ( 2.17 sec) H2-3.inp -0.81893458480540 OK ( 2.27 sec) Ar-14.inp -20.95260103651541 OK ( 1.23 sec) Ar-15.inp -20.94915328744439 OK ( 2.43 sec) Ar-16.inp -20.95260103651540 OK ( 0.99 sec) Ar-17.inp -20.94915310647807 OK ( 2.46 sec) Ar-18.inp -20.95260103651541 OK ( 1.12 sec) Ar-19.inp -20.94915329488925 OK ( 2.82 sec) Ar-20.inp -20.95260103651540 OK ( 1.07 sec) Ar-21.inp -20.94915329581156 OK ( 2.69 sec) H2O-7.inp -16.61131960956056 OK ( 2.96 sec) H2O-8.inp -16.81098263922692 OK ( 9.49 sec) H2O-9.inp -16.81101028393628 OK ( 6.02 sec) H2O-10.inp -16.81101154661032 OK ( 5.92 sec) H2O-OT-ASPC-1.inp -17.13993294752105 OK ( 6.35 sec) H2O-OT-ASPC-2.inp -17.13994191008365 OK ( 5.83 sec) H2O-OT-ASPC-3.inp -17.13994199189049 OK ( 6.57 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 6.13 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 4.65 sec) H2O-OT-ASPC-6.inp -17.13941008477994 OK ( 4.65 sec) H2O-bs_input.inp -17.13993294347305 OK ( 4.29 sec) H2O-broyden-1.inp -17.16150836032287 OK ( 6.58 sec) H2O-broyden-2.inp -17.16049547937296 OK ( 8.27 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 8.98 sec) H2O-magnetic.inp 0.00000000 OK ( 7.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-1 (106 of 271) done in 249.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-2 (116 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 1.95 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 7.27 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.18 sec) H2O_md_polar.inp 0.635637722131 OK ( 20.13 sec) xTB_LRraman.inp 0.804852847403 OK ( 1.56 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 1.26 sec) h2o_LRraman_LRI.inp 0.004262866912 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-polar (113 of 271) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-1 (117 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-1 CO.inp -110.24233125201391 OK ( 1.81 sec) CO_xastphh.inp -100.25171072116532 OK ( 7.46 sec) CO_xastphh_r.inp -90.51322995242275 OK ( 7.77 sec) CO_xastpfh.inp -79.09997117400135 OK ( 7.45 sec) CH3SH_xastpfh_overlap.inp -430.51912534155144 OK ( 37.31 sec) CH3SH_xastpfh_list.inp -430.51907934798248 OK ( 17.82 sec) c8_pmix_gapw_all.inp -302.63376739633446 OK ( 5.86 sec) c8_pmix_gapw_all_xashh.inp -297.77088288758313 OK ( 18.35 sec) c8_broy_gapw_all.inp -303.76231051465936 OK ( 1.71 sec) c8_broy_gapw_all_xashh.inp -296.95066303777929 OK ( 21.62 sec) CO_xastpfh_gsot.inp -79.09997113686451 OK ( 14.72 sec) CO_xastpflex.inp -104.77564814878536 OK ( 10.18 sec) CO_xastpflex_c0.3l0.7.inp -96.35059757326825 OK ( 7.98 sec) CO_xastpflex_c0.3.inp -96.24333752598326 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-1 (109 of 271) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-4 (118 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258178 OK ( 18.08 sec) ZrF2-PM6.inp -986.05934590949653 OK ( 7.12 sec) Hg_cat.inp -17.60873200000000 OK ( 0.41 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.29 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.14 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.11 sec) Fe2.inp -841.18110698087821 OK ( 1.06 sec) FeC.inp -545.05816363206441 OK ( 1.21 sec) FeH_1cat.inp -427.83088810217498 OK ( 1.15 sec) FeH_7cat.inp -144.32569270051383 OK ( 0.84 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.82 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.07 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 16.62 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258815 OK ( 17.18 sec) CH3Cl2.inp -675.24590158166939 OK ( 5.73 sec) c2h5cl.inp -567.95662868872785 OK ( 26.98 sec) sio2.inp -655.26147156432012 OK ( 10.50 sec) stp1.inp -1789.84713338782581 OK ( 3.30 sec) stp2.inp -1866.80999960500708 OK ( 2.65 sec) stp3.inp -1830.57737362866033 OK ( 2.95 sec) stp4.inp -1855.59205973407984 OK ( 3.50 sec) stp6.inp -1789.84713338782581 OK ( 2.66 sec) scan_zn_1w_cp2k.inp -282.31129947389331 OK ( 4.96 sec) zn_1w_debug.inp -329.29454943606328 OK ( 24.73 sec) H2O-32.inp -10178.11028409525898 OK ( 3.22 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 1.37 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.91 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.88 sec) 2h2o_disp3.inp -649.14047694570934 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-2-2 (108 of 271) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-4 (119 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 9.58 sec) JAC_us.inp -0.123302841454E+03 OK ( 9.03 sec) JAC_gen.inp -0.125331681881E+03 OK ( 9.28 sec) arginine.inp 0.109450724370E+00 OK ( 0.26 sec) arginine0.inp 0.115267385339E+00 OK ( 0.14 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 1.22 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.78 sec) liquid.inp -0.857747949868E+02 OK ( 1.31 sec) wat125.inp -0.201482786158E+01 OK ( 0.55 sec) wat125_Tanneal.inp 125.766658 OK ( 0.58 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.54 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.61 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.43 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.42 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.27 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.92 sec) acn-2.inp - OK ( 1.01 sec) H2OFe-5_75-2.inp - OK ( 0.46 sec) I3.inp 0.130398739829E+02 OK ( 0.38 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-5 (114 of 271) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-3 (120 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851088 OK ( 6.29 sec) almo-guess.inp -137.653042892989561 OK ( 9.88 sec) almo-scf.inp -137.652214083398263 OK ( 9.44 sec) almo-d.inp -85.963944792959268 OK ( 20.34 sec) almo-fullx.inp -137.653899517159886 OK ( 7.04 sec) almo-fullx-then-scf.inp -137.653043387279268 OK ( 8.33 sec) almo-then-wannier.inp -137.653091045566299 OK ( 7.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-1 (117 of 271) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sccs-2 (121 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276416 OK ( 8.99 sec) CH3_GPW.inp -7.299545357478567 OK ( 16.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-3 (120 of 271) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-3 (122 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702962 OK ( 12.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sccs-2 (121 of 271) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hole-funct (123 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.60 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.65 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.01 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.82 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.09 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 1.63 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.05 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.72 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 1.98 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.42 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.21 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 1.10 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 0.82 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.60 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.16 sec) multipole_dip_qu.dbg_st.inp 0.000000032581 OK ( 0.67 sec) multipole_dipole.dbg_st.inp 0.000000010656 OK ( 1.25 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 1.35 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.39 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.18 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.63 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.68 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.48 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.85 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.99 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.36 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.27 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-4 (118 of 271) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/MC/regtest (124 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 7.08 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 4.38 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 6.96 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 9.11 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 3.97 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.91 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 8.06 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 7.22 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 8.33 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 8.85 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 5.33 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 8.74 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.93 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 7.04 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 21.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-1 (115 of 271) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-2 (125 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668931285 OK ( 7.79 sec) Al2O3.inp -202.455703790501502 OK ( 15.81 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.22 sec) Co_complex.inp -134.129933981837894 OK ( 11.71 sec) N3_rp_md.inp -270.165560049583632 OK ( 28.91 sec) N3_dp_md.inp -270.165693708853041 OK ( 28.36 sec) N3_rp_dp_md.inp -270.165612978419006 OK ( 28.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-4 (119 of 271) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-bs (126 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 6.71 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832591 OK ( 6.10 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 2.48 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 2.65 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 1.49 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729814 OK ( 3.74 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.53 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835261 OK ( 5.08 sec) CH_GV09_1.0.inp -4.43307760724401 OK ( 7.91 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hole-funct (123 of 271) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-filtermat (127 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167797 OK ( 2.49 sec) N3-2.inp -29.65932125325982 OK ( 5.59 sec) N3-3.inp -29.49104040661952 OK ( 5.08 sec) N3-4.inp -29.21393266856368 OK ( 4.96 sec) N3-5.inp -29.50636857425940 OK ( 5.85 sec) N3-6.inp -29.47155900762762 OK ( 5.88 sec) N3-7.inp -29.34245996477353 OK ( 5.79 sec) N3-8.inp -27.49588880552249 OK ( 6.82 sec) N3-9.inp -29.51855090353774 OK ( 5.52 sec) N3-10.inp -29.76885496566522 OK ( 4.86 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 2.36 sec) H2O-sic-ad-2.inp -16.19211475613393 OK ( 4.16 sec) H-1.inp -0.48747822927140 OK ( 1.25 sec) H-2.inp -0.48747588716604 OK ( 0.83 sec) H2O-1.inp -15.42239209735922 OK ( 3.21 sec) H2O.inp -17.16150637179302 OK ( 5.49 sec) H2O-dist-1.inp -34.28553811389267 OK ( 2.82 sec) H2O-dist-2.inp -34.28553811389268 OK ( 2.43 sec) H2O-dist-3.inp -34.28553811389268 OK ( 2.39 sec) H2O-dist-4.inp -34.28553811389268 OK ( 2.54 sec) H2O-dist-8.inp -33.47012389900992 OK ( 1.32 sec) H2_trip.inp -0.71619563505473 OK ( 1.93 sec) C-sic-1.inp -5.25260234791279 OK ( 3.69 sec) C-sic-2.inp -5.28420620593517 OK ( 2.80 sec) C_ot.inp -5.33746454516257 OK ( 1.70 sec) C_fermi.inp -5.34109284627949 OK ( 1.18 sec) Al_fermi.inp -8.17296838715155 OK ( 3.12 sec) H2O-plan-2.inp - OK ( 4.95 sec) H2O-plan-3.inp - OK ( 8.58 sec) H2O-broy.inp -15.92280592863551 OK ( 3.84 sec) H2O-dist-17.inp -33.47012389900991 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-2 (116 of 271) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-4 (128 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 4.22 sec) MC_QS_restart.inp -51.34909000 OK ( 4.21 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.28 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.13 sec) GEMC_swap_box1.inp 0.55872200 OK ( 1.78 sec) canonical.inp 0.55333815 OK ( 0.11 sec) canonical_bias.inp 0.38566238 OK ( 0.40 sec) virial.inp -.723498E+03 OK ( 0.61 sec) hmc.inp -2.49775342 OK ( 9.63 sec) MC_QS_cluster.inp -123.50714373283499 OK ( 26.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/MC/regtest (124 of 271) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-7 (129 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641242464 OK ( 9.51 sec) Si_bulk8-2.inp -31.297821641305081 OK ( 8.64 sec) Si_bulk8-3.inp -31.297821641273782 OK ( 10.92 sec) Si_bulk8-4.inp -31.297821641269916 OK ( 8.54 sec) Si_bulk8-5.inp -31.297821639005651 OK ( 9.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-filtermat (127 of 271) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-pol (130 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.87 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.91 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 1.67 sec) H2_curvy-1.inp -27.808687287777076 OK ( 1.79 sec) H2_curvy-2.inp -27.808687287777069 OK ( 3.79 sec) H2_curvy-3.inp -27.808687287777069 OK ( 1.93 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 4.77 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 7.60 sec) H2O-dft-ecube.inp -51.496123149381468 OK ( 7.19 sec) H2O-dipole.inp 0.48621123 OK ( 5.03 sec) H2O-restart-write.inp -51.496123149381432 OK ( 6.12 sec) H2O-restart-read.inp -51.496123418414115 OK ( 4.55 sec) H2O-restart-read-curvy.inp -51.496124073690815 OK ( 6.26 sec) H2O-curvy-prop.inp -17.163926787927807 OK ( 5.70 sec) H2O-dftb-tc2-1.inp -65.156509348969891 OK ( 4.10 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 2.52 sec) ch4_DIIS-TRS4.inp -7.995026750654235 OK ( 5.07 sec) cho_DIIS-TRS4.inp -22.137028020221475 OK ( 9.83 sec) C_TRS4.inp -5.308664730277946 OK ( 28.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-3 (122 of 271) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-6 (131 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833906572 OK ( 19.00 sec) cu2cl6_m3_std.inp -169.43148332670827 OK ( 20.48 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851611 OK ( 20.35 sec) cu2cl6_m3_clp6cud9.inp -183.76051965972852 OK ( 18.88 sec) o2.inp -31.67129696553449 OK ( 15.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-bs (126 of 271) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-1-2 (132 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400333 OK ( 12.34 sec) si8_broy_kry.inp -31.06534449824998 OK ( 10.12 sec) si8_broy_kry_r.inp -31.06537126808330 OK ( 24.03 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 11.85 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 8.23 sec) si8_broy_lsd.inp -31.14863007679919 OK ( 5.03 sec) md-01.inp -0.116386167908E+01 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-7 (129 of 271) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-2-1 (133 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 8.18 sec) deca_cg.inp -0.710872118265617 OK ( 0.32 sec) deca_sc.inp -0.252779471272457 OK ( 0.48 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183954741 OK ( 1.08 sec) nacl_sc.inp -160.303854183864075 OK ( 2.01 sec) quartz_cg.inp 0.110910625643E+02 OK ( 12.97 sec) quartz_sc.inp 0.110910625668E+02 OK ( 10.70 sec) flibe.inp -0.117512040363E+01 OK ( 0.17 sec) fli_small1.inp 1.310083443876858 OK ( 0.05 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-pol (130 of 271) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-vdw-corr-2 (134 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743431 OK ( 4.70 sec) H2O-3.inp -23.374149178307576 OK ( 17.07 sec) N3-rp_colvar.inp -270.215634431173498 OK ( 32.26 sec) Periclase.inp -44.998481897029023 OK ( 13.00 sec) Periclase_2.inp -42.823082274803710 OK ( 25.74 sec) H2O-MNDO-KDSOd.inp -351.37908064005421 OK ( 11.27 sec) LM-KSDO.inp -5270.28169316255571 OK ( 17.07 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 16.03 sec) SiO2.inp -2190.75483264529294 OK ( 9.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-2 (125 of 271) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sparsity (135 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 7.75 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 8.05 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 8.36 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 3.01 sec) Ar_neumann.inp -21.07453252008567 OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-1-2 (132 of 271) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-2 (136 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 3.45 sec) Ar-ref-2.inp -42.09263109461519 OK ( 4.12 sec) Ar-ref-3.inp -42.11488990470021 OK ( 8.37 sec) Ar-ref-4.inp -42.28547136845754 OK ( 9.40 sec) Ar-ref-5.inp -42.11488990470019 OK ( 5.32 sec) Ar-ref-6.inp -42.28547136845754 OK ( 6.11 sec) Ar-ref-7.inp -42.28547136845756 OK ( 5.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sparsity (135 of 271) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-double-hybrid-2 (137 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.98 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.28 sec) JAC_distr.inp -0.123353543684E+03 OK ( 10.72 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.60 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.34 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.64 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.35 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.67 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.51 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.15 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.09 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.81 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.87 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.83 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.85 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.81 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.27 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.40 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.11 sec) cubane_15.inp 0.1143720633 OK ( 0.80 sec) cubane_0.inp 0.1143720633 OK ( 0.83 sec) cf_genpot_debug.inp - OK ( 0.20 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.36 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.39 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.39 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.08 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.28 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.31 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.31 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.29 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-6 (131 of 271) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest (138 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 4.72 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 9.66 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 13.21 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 28.38 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 3.49 sec) c2h2_list-1.inp 0.287924E+03 OK ( 9.86 sec) no_list-1.inp 0.105739E+04 OK ( 16.72 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 18.16 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 25.23 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 10.46 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 5.84 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 5.69 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 16.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-4 (128 of 271) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-1 (139 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508768 OK ( 5.00 sec) H2O_DSD-BLYP.inp -76.311305833143152 OK ( 4.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-double-hybrid-2 (137 of 271) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-dm (140 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287977 OK ( 11.14 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 11.11 sec) CH3-BP-CAUCHY.inp -7.36936246287977 OK ( 10.93 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 10.70 sec) CH4-BP-MO_DIAG.inp -8.07859057522825 OK ( 8.62 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522825 OK ( 8.36 sec) CH4-BP-NONE.inp -8.07630758920520 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-2 (136 of 271) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-md-extrap (141 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.19 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.84 sec) dftd3_t6.inp -84.2986351038 OK ( 6.19 sec) dftd3_t7.inp -84.2986244998 OK ( 5.47 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.88 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.24 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.66 sec) dftd3_t11.inp -84.2986400085 OK ( 5.46 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.62 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.40 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.36 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.42 sec) dftd3_t16.inp -2.42360772710E-02 OK ( 2.72 sec) argon-vdW-DF1.inp -85.04054534692065 OK ( 1.94 sec) argon-vdW-DF2.inp -85.20254545254814 OK ( 2.06 sec) argon-vdW-DF-cx.inp -84.54205188165716 OK ( 1.95 sec) argon-vdW-DF1-C09.inp -84.50117957603221 OK ( 2.00 sec) argon-vdW-DF-optB88.inp -84.83650261177328 OK ( 3.17 sec) argon-vdW-DF-optPBE.inp -84.83934531955798 OK ( 2.96 sec) argon-vdW-DF2-b86r.inp -84.62927314675828 OK ( 2.27 sec) argon-vdW-DF-cx0p.inp -42.30332492815187 OK ( 5.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-vdw-corr-2 (134 of 271) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-double-hybrid-3 (142 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 5.49 sec) CH3_B2PLYP_allelec.inp -39.834792818663502 OK ( 13.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-double-hybrid-3 (142 of 271) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-2-3 (143 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.88 sec) c2h4.inp -311.78373390456755 OK ( 0.96 sec) ch2o.inp -475.58698781898659 OK ( 1.16 sec) ch4.inp -180.05471494670991 OK ( 0.81 sec) ch4-restart.inp -180.05471494670982 OK ( 0.76 sec) h2o.inp -348.56201315272006 OK ( 1.34 sec) h2o_lsd.inp -348.56201315083564 OK ( 1.39 sec) h2op.inp -325.35457974557693 OK ( 1.33 sec) hcn.inp -346.49686119222844 OK ( 1.00 sec) hf.inp -499.98506659307861 OK ( 1.70 sec) nh4.inp -256.98965446201566 OK ( 0.96 sec) st.inp -2068.33296097919310 OK ( 1.79 sec) ch4-ot.inp -180.05385433113011 OK ( 1.56 sec) h2o_lsd-ot.inp -348.56201309940190 OK ( 9.40 sec) O-ROKS.inp -316.09951999999998 OK ( 0.54 sec) O2-ROKS.inp -641.56947944509795 OK ( 1.70 sec) NO2-ROKS.inp -746.41195758854042 OK ( 1.30 sec) hf_z.inp -499.28113628477752 OK ( 1.07 sec) h2o_meta.inp -0.127588615393E+02 OK ( 8.12 sec) H2O-PDDG.inp -327.87747718063753 OK ( 1.06 sec) b2h6_pm6.inp -191.26932146375464 OK ( 1.48 sec) ch2o_pm6.inp -440.23051289700732 OK ( 1.44 sec) hcn_pm6.inp -314.52868313880816 OK ( 1.37 sec) md.inp -233.396761017515473 OK ( 2.52 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 1.53 sec) hcl.inp -279.22122951626659 OK ( 10.85 sec) hcl_ot.inp -279.22471953345837 OK ( 34.38 sec) hcl_z.inp -279.21403016786405 OK ( 10.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-2-1 (133 of 271) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-2-2 (144 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041142 OK ( 1.54 sec) H2-big-2.inp -27.808422055528251 OK ( 1.64 sec) H2-big-3.inp -27.808586398678830 OK ( 1.56 sec) H2-big-4.inp -27.808505168773870 OK ( 1.43 sec) H2-big-5.inp -18.233645147453643 OK ( 0.96 sec) H2-big-6.inp -18.233645147453643 OK ( 0.75 sec) H2-big-7.inp -27.808422055041138 OK ( 2.30 sec) H2-big-8.inp -27.808422055041138 OK ( 2.48 sec) H2-big-9.inp -27.808395635731465 OK ( 1.36 sec) H2-big-10.inp -27.861568399664094 OK ( 4.62 sec) H2-big-11.inp -27.861590812802064 OK ( 7.02 sec) H2-big-12.inp -27.808422055041138 OK ( 1.60 sec) H2O-32-se-ls-2.inp -91.844809918084721 OK ( 3.32 sec) H2-big-nimages.inp -27.808422055041138 OK ( 1.45 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 1.70 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 3.49 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-1 (139 of 271) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-epr-1 (145 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523582 OK ( 15.47 sec) CH3-BP-NONE_DM.inp -7.36784986947976 OK ( 13.81 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 15.41 sec) CH4-BP-NONE_DM.inp -8.07630758920537 OK ( 11.71 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 12.24 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825148 OK ( 6.29 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-dm (140 of 271) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-4 (146 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134671 OK ( 35.24 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041639 OK ( 19.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ps-implicit-2-3 (143 of 271) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-3 (147 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 8.00 sec) H2O-meta.inp -17.16168353866058 OK ( 8.82 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 4.86 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 2.88 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 5.91 sec) H2O-meta_res3.inp -17.16211383662707 OK ( 5.96 sec) H2O-tpss.inp -34.47564039700951 OK ( 3.65 sec) H2O-tpss_new.inp -34.47564039700952 OK ( 3.35 sec) farming.inp - OK ( 3.15 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 8.13 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 5.11 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 5.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-2-2 (144 of 271) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-3 (148 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021758 OK ( 3.65 sec) extrap-2.inp -34.29743946996331 OK ( 4.52 sec) extrap-3.inp -34.29743946992826 OK ( 6.22 sec) extrap-4.inp -23.96820620700137 OK ( 4.90 sec) extrap-5.inp -34.29743946992828 OK ( 5.43 sec) extrap-6.inp -34.29743970376205 OK ( 4.53 sec) extrap-7.inp -24.76638357918658 OK ( 4.40 sec) extrap-8.inp -34.29743792263583 OK ( 4.32 sec) extrap-9.inp -34.29743942804507 OK ( 5.93 sec) extrap-10.inp -34.29743946992826 OK ( 5.22 sec) extrap-1-far.inp -34.03789069166127 OK ( 4.35 sec) extrap-2-far.inp -34.03789067208659 OK ( 4.00 sec) extrap-3-far.inp -34.03789067213826 OK ( 4.77 sec) extrap-4-far.inp -34.03789067214798 OK ( 3.60 sec) extrap-5-far.inp -34.03789067213825 OK ( 5.32 sec) extrap-6-far.inp -34.03789055570318 OK ( 3.85 sec) extrap-7-far.inp -34.03789064672532 OK ( 3.62 sec) extrap-8-far.inp -34.03789067213741 OK ( 3.33 sec) extrap-9-far.inp -34.03789088339508 OK ( 4.58 sec) extrap-10-far.inp -34.03789067213826 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-md-extrap (141 of 271) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-excl-R (149 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.84 sec) c2h4.inp -311.78373390456755 OK ( 0.69 sec) ch2o.inp -475.58698781898772 OK ( 1.06 sec) ch4.inp -180.05471494670991 OK ( 0.94 sec) ch4-restart.inp -180.05471494670982 OK ( 0.70 sec) h2o.inp -348.56201315272011 OK ( 1.38 sec) h2o_lsd.inp -348.56201315083570 OK ( 1.96 sec) h2op.inp -325.35457974557693 OK ( 1.26 sec) hcn.inp -346.49686119222844 OK ( 1.05 sec) hf.inp -499.98506659307856 OK ( 1.76 sec) nh4.inp -256.98965446201555 OK ( 1.01 sec) st.inp -2068.33296097451148 OK ( 2.35 sec) ch4-ot.inp -180.05385433113011 OK ( 1.27 sec) h2o_lsd-ot.inp -348.56201309940150 OK ( 13.46 sec) O-ROKS.inp -316.09951999999998 OK ( 0.47 sec) O2-ROKS.inp -641.56947944509727 OK ( 1.72 sec) NO2-ROKS.inp -746.41195754911746 OK ( 1.45 sec) c2h4_rm1.inp -306.76506723638994 OK ( 1.01 sec) h2op_2.inp -329.25843413893045 OK ( 3.68 sec) h2po4.inp -2630.34613336597204 OK ( 8.34 sec) geom.inp -5484.98115383713321 OK ( 11.24 sec) b2h6_pm6.inp -191.26932146375435 OK ( 1.54 sec) ch2o_pm6.inp -440.23051289700692 OK ( 1.72 sec) hcn_pm6.inp -314.52868313880816 OK ( 1.69 sec) H2O-MNDOD.inp -351.41062850631829 OK ( 1.42 sec) hcl.inp -277.98253318495534 OK ( 0.99 sec) brcl.inp -421.70439235700309 OK ( 0.71 sec) sih_x.inp -96.26092844300443 OK ( 0.74 sec) sih_y.inp -96.26092844300446 OK ( 0.56 sec) tio.inp -349.24954119989440 OK ( 1.01 sec) tio_noheader.inp -349.24954119989440 OK ( 1.33 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.73 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.82 sec) h2o_gks.inp -312.50238362395947 OK ( 0.64 sec) h2o_gks_p.inp -312.50255232277920 OK ( 3.01 sec) h2o_gks_e.inp -312.28506268669059 OK ( 1.90 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.71 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 0.83 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.90 sec) dimer_atprop.inp -697.08211512090327 OK ( 3.77 sec) h2o_vib.inp 1922.908914 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest (138 of 271) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-3 (150 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 24.58 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 22.06 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 22.67 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 17.64 sec) H2Om.inp -75.90112324269245 OK ( 9.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-epr-1 (145 of 271) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-excl-G (151 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.15 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.23 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.21 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.42 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.14 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.21 sec) al2o3.inp -0.281494799779E+03 OK ( 0.74 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.57 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.34 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.34 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.26 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.38 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.18 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.24 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 1.85 sec) NaCl.inp -0.754271873807E+02 OK ( 0.70 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.93 sec) water_2_TS.inp -0.0007023080 OK ( 3.36 sec) water_2_TS_CG.inp -0.0034700359 OK ( 8.19 sec) argon.inp -0.0001787063 OK ( 1.55 sec) 2d_pot.inp -0.3565450054 OK ( 0.11 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.32 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.37 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.52 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.11 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-3 (147 of 271) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-2 (152 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223395 OK ( 6.68 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 3.49 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 3.11 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702206 OK ( 9.12 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245501687 OK ( 4.11 sec) Li-hybrid-MCY3.inp -7.46323602712951 OK ( 11.31 sec) Ne-hybrid-MCY3.inp -128.86159937472928 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-3 (148 of 271) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lrigpw (153 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.10 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.96 sec) nh3-meta-ref.inp - OK ( 0.34 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.85 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.99 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.06 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.09 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.97 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.00 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.97 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.39 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.44 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.56 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.53 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.55 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.38 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.23 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.23 sec) loop.inp -0.110975214201E+01 OK ( 0.29 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.12 sec) cyhex.inp 0.334467445119E-01 OK ( 0.17 sec) cycbut.inp 0.146699955633E+00 OK ( 0.19 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.34 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.37 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.42 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.40 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.43 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.12 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.07 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.94 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.44 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.28 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.32 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.24 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.86 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.88 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.42 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.30 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.81 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.91 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.76 sec) nh3-meta-walks_2r.inp 0.146633526521E-01 OK ( 1.02 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.46 sec) lewis.inp -25.423499443424973 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-4 (146 of 271) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lrigpw-2 (154 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137042 OK ( 1.71 sec) C4H10-qmmm-gauss-1.inp -27.99615935897712 OK ( 1.51 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 1.93 sec) C4H10-qmmm-gauss-3.inp -16.28646466174792 OK ( 3.31 sec) C4H10-qmmm-gauss-4.inp -14.20640099562942 OK ( 3.26 sec) C4H10-qmmm-gauss-5.inp -14.20640099562942 OK ( 2.91 sec) C4H10-qmmm-gauss-6.inp -14.20640099562938 OK ( 3.16 sec) C4H10-qmmm-gauss-7.inp -14.93841856836997 OK ( 2.92 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.81 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 2.18 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 3.13 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.98 sec) sio2-qmmm-gauss-1.inp -487.25602648630155 OK ( 2.08 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 2.65 sec) sio2-qmmm-gauss-3.inp -488.02714102063828 OK ( 2.23 sec) constr.inp -28.2314151411 OK ( 5.23 sec) C4H10-qmmm-gauss-12.inp -14.20640099562918 OK ( 3.39 sec) constr_hb_mm.inp -30.72831524249528 OK ( 4.64 sec) constr_hb_qm.inp -30.55019251858208 OK ( 4.25 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-3 (150 of 271) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-3 (155 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731286474 OK ( 4.52 sec) H2_tz2p_lri_diag.inp -1.05776908392397 OK ( 1.84 sec) H2_tz2p_lri_ot.inp -1.10263848158899 OK ( 2.52 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.48 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.67 sec) O2_debug_ints.inp - OK ( 2.71 sec) H2O_lri_stress.inp -17.14960221355975 OK ( 3.32 sec) H2O_lri_inv_autoselect.inp -17.14529622380714 OK ( 2.62 sec) H2O_lri_shg.inp -10.25090613732517 OK ( 2.68 sec) H2O_lri_molopt.inp -17.16069042342757 OK ( 5.88 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lrigpw (153 of 271) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-3 (156 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600600041335 OK ( 5.88 sec) 2H2O_dpa_2.inp -34.38595785977229 OK ( 6.32 sec) 2H2O_dpa_3.inp -34.38555790044104 OK ( 6.60 sec) 2H2O_dpa_4.inp -34.32111688376022 OK ( 5.75 sec) 2H2O_dpa_5.inp -34.38555809111408 OK ( 10.28 sec) 2H2O_dpa_6.inp -34.32111707509704 OK ( 9.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lrigpw-2 (154 of 271) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw-cubic (157 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.05 sec) He_2.inp -1.336212351224 OK ( 0.08 sec) He_3.inp -1.416270865184 OK ( 0.07 sec) He_5.inp -1.408879880907 OK ( 0.11 sec) F_1.inp -24.171954774816 OK ( 0.12 sec) F_2.inp -24.171954774816 OK ( 0.07 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.11 sec) U.inp -25598.253318868781 OK ( 4.68 sec) Ru.inp -15.9518066199 OK ( 1.60 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 2.66 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.10 sec) atom_3.inp -0.462506882641 OK ( 0.08 sec) atom_4.inp -0.146531730136 OK ( 0.14 sec) atom_5.inp -0.462506882641 OK ( 0.13 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.05 sec) atom_c4.inp -0.038182392054 OK ( 0.10 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.04 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046112 OK ( 0.19 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.06 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0615462181 OK ( 0.17 sec) slater_7.inp -2.8616551305 OK ( 1.01 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.18 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751083 OK ( 2.48 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.14 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-2 (152 of 271) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-double-hybrid-1 (158 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-excl-R (149 of 271) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-4 (159 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.11 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.11 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-excl-G (151 of 271) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-3 (160 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346215966162 OK ( 10.77 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 4.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-double-hybrid-1 (158 of 271) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-6-4 (161 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463683 OK ( 9.55 sec) H2O_ADMM_MP2.inp -17.098151921339689 OK ( 20.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-4 (159 of 271) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/LIBTEST (162 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.73 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 2.67 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 2.37 sec) HeH-mixed-cdft-1.inp 509.054275707889 OK ( 0.95 sec) HeH-mixed-cdft-2.inp 509.054275707889 OK ( 0.94 sec) HeH-mixed-cdft-3.inp 544.950180204143 OK ( 0.96 sec) HeH-mixed-cdft-11.inp 616.641603573389 OK ( 0.93 sec) HeH-mixed-cdft-4.inp -2.432588089626564 OK ( 1.13 sec) HeH-mixed-cdft-5.inp -2.432588089626563 OK ( 0.90 sec) HeH-mixed-cdft-6.inp -2.438344396867016 OK ( 3.15 sec) HeH-mixed-cdft-7.inp -2.438344396867017 OK ( 2.42 sec) HeH-mixed-cdft-12.inp -2.84548287253438 OK ( 0.83 sec) HeH-mixed-cdft-8.inp 509.054275707890 OK ( 1.37 sec) HeH-mixed-cdft-9.inp -2.432588089626564 OK ( 1.97 sec) HeH-mixed-cdft-10.inp -2.438344396867020 OK ( 4.45 sec) HeH-mixed-cdft-13.inp -2.84548287253438 OK ( 1.98 sec) HeH-mixed-cdft-14.inp -2.432588089626564 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-3 (156 of 271) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/LIBTEST/libvori (163 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 7.31 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522825 OK ( 8.11 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 7.04 sec) CH4-BP-CAUCHY.inp -8.07859057522824 OK ( 7.34 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 8.21 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.82 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003344818 OK ( 5.55 sec) admm_dbcsr_thread_dist.inp -217.92583383081302 OK ( 15.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-3 (155 of 271) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/LIBTEST/libbqb (164 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664177 OK ( 1.68 sec) c8_broy.inp -43.77621008751087 OK ( 2.24 sec) c8_broy_gop.inp -44.22132785401242 OK ( 4.45 sec) c8_broy_gapw.inp -41.31719460954783 OK ( 2.90 sec) c8_broy_gapw_gop.inp -41.82739236901089 OK ( 4.92 sec) Ne_nlcc_md.inp -70.15254024270342 OK ( 8.48 sec) c8_broy_elpa.inp -43.77621008751053 OK ( 2.05 sec) Ne_GAPW_nlcc_md.inp -70.17028025545592 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-6-4 (161 of 271) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-5-vib (165 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/LIBTEST/libvori test_01.inp - OK ( 10.39 sec) test_02.inp - OK ( 12.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/LIBTEST/libvori (163 of 271) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-stress (166 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/LIBTEST/libbqb test_01.inp - OK ( 27.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/LIBTEST/libbqb (164 of 271) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-1 (167 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679341E+00 OK ( 17.76 sec) ch3.inp 2.83902800877E+01 OK ( 6.61 sec) ch4-admm.inp -7.10694500438E+00 OK ( 11.84 sec) h2o.inp 1.26297506304E+01 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-stress (166 of 271) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-4 (168 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.32 sec) wat_freq_norot.inp 1736.710173 OK ( 0.27 sec) wat_freq_freeze.inp -37.593284 OK ( 0.32 sec) wat_mode_sel.inp - OK ( 0.36 sec) wat_mode_sel_range.inp - OK ( 0.31 sec) wat_md_vib_init.inp 165.643771 OK ( 0.29 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.38 sec) N3dye_geoopt.inp 0.5616272352 OK ( 12.26 sec) N3dye_vib_bfgs.inp 1503.825523 OK ( 2.44 sec) N3dye_vib_bfgs2.inp 1721.151835 OK ( 1.19 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.17 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.94 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.41 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.32 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-5-vib (165 of 271) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-2 (169 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.05 sec) c_27_HgCl2.inp - OK ( 0.12 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.09 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.06 sec) c_27_Sb2S3.inp - OK ( 0.05 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.08 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.05 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.05 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.12 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.09 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.06 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.06 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.06 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-3 (160 of 271) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-3 (170 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287978 OK ( 10.26 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287978 OK ( 9.79 sec) CH3-BP-NONE.inp -7.36784986947975 OK ( 10.48 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 9.38 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702643 OK ( 9.02 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348689 OK ( 15.86 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 12.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-admm-1 (167 of 271) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-5 (171 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-3 CO.inp -113.27555193628865 OK ( 3.63 sec) CO_xastpxhh.inp -103.60211898341137 OK ( 11.82 sec) CO_xastpval.inp -113.27555193676105 OK ( 2.25 sec) CO_xastpxhh_loclist.inp -89.94440214381127 OK ( 6.80 sec) CO_xes_core1homo0.inp -112.77416154443694 OK ( 4.99 sec) CO_xes_core0.5.inp -103.51266887220295 OK ( 10.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-3 (170 of 271) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-laplace-mp2 (172 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/LIBTEST test_01.inp - OK ( 4.51 sec) test_02.inp - OK ( 0.62 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.06 sec) test_pw_03.inp - OK ( 0.03 sec) test_pw_04.inp - OK ( 15.27 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.17 sec) test_cp_fm_gemm_02.inp - OK ( 0.22 sec) eig.inp - OK ( 0.06 sec) dbcsr_mm_blas.inp - OK ( 3.53 sec) dbcsr_multistack.inp - OK ( 1.06 sec) dbcsr_types.inp - OK ( 3.12 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 10.67 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 10.40 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 5.27 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 3.66 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 5.30 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 8.61 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 8.21 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 7.88 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 8.04 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 7.94 sec) dbcsr_io_1.inp - OK ( 0.04 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.34 sec) test_eri_mme_accuracy.inp - OK ( 0.57 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.69 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.46 sec) test_eri_mme_performance.inp - OK ( 1.48 sec) test_minimax.inp - OK ( 0.53 sec) test_shg_integrals_01.inp - OK ( 1.19 sec) test_shg_integrals_02.inp - OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/LIBTEST (162 of 271) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-1 (173 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483274 OK ( 7.39 sec) RI_laplace_MP2_CH3.inp -7.261764758835885 OK ( 10.09 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494381 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-laplace-mp2 (172 of 271) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rpa-cubic-scaling (174 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.13 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.14 sec) c_32_Ca33Ge.inp - OK ( 0.12 sec) c_32_Ca7Ge.inp - OK ( 0.19 sec) c_32_causterite.inp - OK ( 0.11 sec) c_32_cferrite.inp - OK ( 0.37 sec) c_32_Cr23C6.inp - OK ( 0.29 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.13 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.11 sec) c_32_F3W3C.inp - OK ( 0.26 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.09 sec) c_32_fluorite.inp - OK ( 0.15 sec) c_32_Ga4Ni3.inp - OK ( 0.16 sec) c_32_hausterite.inp - OK ( 0.09 sec) c_32_Heusler.inp - OK ( 0.21 sec) c_32_hferrite16.inp - OK ( 0.09 sec) c_32_hferrite54.inp - OK ( 0.11 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.17 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.19 sec) c_32_Pt3O4.inp - OK ( 0.15 sec) c_32_Sb2Tl7.inp - OK ( 0.10 sec) c_32_Si34.inp - OK ( 0.19 sec) c_32_Si46.inp - OK ( 0.09 sec) c_32_spinel.inp - OK ( 0.24 sec) c_32_UB12.inp - OK ( 0.17 sec) c_3_Te.inp - OK ( 0.05 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.08 sec) c_5_aSe.inp - OK ( 0.11 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.06 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.05 sec) c_5_B2Pd5.inp - OK ( 0.10 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.09 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.07 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.10 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.05 sec) c_5_P84.inp - OK ( 0.22 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.09 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.05 sec) c_7_PdAl.inp - OK ( 0.08 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-4 (168 of 271) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-4-3 (175 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.09 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.10 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.05 sec) c_22_Al5C3N.inp - OK ( 0.07 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.08 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.07 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.06 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.06 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.05 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.12 sec) c_24_lavesC36.inp - OK ( 0.09 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.07 sec) c_24_sHex.inp - OK ( 0.08 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.08 sec) c_27_aU.inp - OK ( 0.09 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.10 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-2 (169 of 271) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-2 (176 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.69 sec) HeH-cdft-newton-fd1.inp -2.432124886001276 OK ( 5.83 sec) HeH-cdft-md-newton-1-1.inp -2.438122049395083 OK ( 3.21 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661476772 OK ( 4.22 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477196 OK ( 4.15 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301746 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-4-3 (175 of 271) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-3 (177 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.09 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.10 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.04 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.05 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.04 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.03 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.04 sec) G_C7h.inp - OK ( 0.09 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.04 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.03 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.03 sec) G_D2.inp - OK ( 0.03 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.04 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.03 sec) G_D5d.inp - OK ( 0.09 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.05 sec) G_D6d.inp - OK ( 0.09 sec) G_D6h.inp - OK ( 0.05 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.03 sec) G_D7.inp - OK ( 0.04 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.04 sec) G_D8.inp - OK ( 0.04 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.03 sec) G_Oh.inp - OK ( 0.03 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.03 sec) G_S6.inp - OK ( 0.09 sec) G_S8.inp - OK ( 0.09 sec) G_Td.inp - OK ( 0.04 sec) G_Th.inp - OK ( 0.04 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-5 (171 of 271) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rtp-2 (178 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 27.58 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 30.00 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 36.37 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 23.71 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 36.66 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005358262 OK ( 27.20 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644227834 OK ( 26.62 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 41.84 sec) G0W0_OH_PBE.inp 11.80 OK ( 25.65 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 29.59 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 25.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gw-cubic (157 of 271) done in 359.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-6-3 (179 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.54 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.79 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.59 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.47 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.27 sec) ethene.inp 0.300193181240E-02 OK ( 0.53 sec) butane.inp 0.465913117368E-01 OK ( 1.14 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.60 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.30 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.41 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.33 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.22 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.26 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.16 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.10 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.21 sec) h2po4.inp -0.793833783008E+01 OK ( 0.64 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.55 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.01 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.27 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec) water_intern.inp 0.326709021725E-02 OK ( 0.09 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.12 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.09 sec) h2.inp 0.0031286159 OK ( 0.10 sec) h2_parse.inp 0.0031286159 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-2 (176 of 271) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-15 (180 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.07 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.08 sec) c_10_bB.inp - OK ( 0.39 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.11 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.10 sec) c_10_hgraphite.inp - OK ( 0.05 sec) c_10_LiNbO3.inp - OK ( 0.11 sec) c_10_Mo2B5.inp - OK ( 0.12 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.08 sec) c_14_keatite.inp - OK ( 0.10 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.08 sec) c_17_aPa.inp - OK ( 0.05 sec) c_17_AsCuSiZr.inp - OK ( 0.07 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.19 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.05 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.10 sec) c_17_bU.inp - OK ( 0.07 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.10 sec) c_17_In.inp - OK ( 0.05 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.05 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 ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sym-1 (173 of 271) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-2 (181 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137085580 OK ( 4.57 sec) si8_lsd_broy_wc_list.inp 992.1693046769 OK ( 4.40 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824876 OK ( 4.60 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.03 sec) c8_kerker.inp -44.11857062837827 OK ( 1.42 sec) c8_pmix.inp -43.56688833744320 OK ( 1.54 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-6-3 (179 of 271) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-2 (182 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.60 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.00 sec) H+.inp 0.016349647995117 OK ( 0.60 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.43 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632423 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.03 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.03 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.02 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.02 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.03 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.55 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.89 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.25 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 2.17 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.47 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.48 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.25 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.29 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.20 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.96 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-3 (177 of 271) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-4-2 (183 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.48 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.19 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.60 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 3.09 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.69 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.73 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 2.10 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.71 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.98 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 3.57 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.09 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.10 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 3.84 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.99 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468790 OK ( 10.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rtp-2 (178 of 271) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-nonscc (184 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.24 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.24 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.26 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.30 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.25 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.27 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.23 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.23 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452900E-02 OK ( 4.54 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 4.32 sec) mtd_test0_cuthill.inp -0.876148634999E-02 OK ( 4.37 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 4.65 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-15 (180 of 271) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-2 (185 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 3.40 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728332 OK ( 6.10 sec) CH3-hybrid-handh-lsd.inp -39.50416074421403 OK ( 6.01 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535595 OK ( 6.28 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303247 OK ( 6.28 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 3.57 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-2 (181 of 271) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-4 (186 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.87 sec) HeH-cdft-newton-fd1backward.inp -2.80098927656737 OK ( 2.04 sec) HeH-cdft-newton-fd2.inp -2.71319660613792 OK ( 2.07 sec) HeH-cdft-newton-fd1central.inp -2.76357478547304 OK ( 2.39 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852467035243 OK ( 5.54 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516504 OK ( 1.58 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811926010 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-4-2 (183 of 271) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-5 (187 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 2.09 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 3.08 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.19 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.10 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 15.37 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 10.70 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 10.83 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 2.06 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.26 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.17 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.56 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.54 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.82 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 1.59 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 2.01 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-2 (182 of 271) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-shell-pol (188 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-4 4ring1.inp -596.99320488399599 OK ( 6.22 sec) 4ring2.inp -596.99253724464529 OK ( 5.35 sec) 5ring1.inp -747.21035426293167 OK ( 5.58 sec) 5ring2.inp -747.21035426293167 OK ( 5.48 sec) 5ring3.inp -747.20965558442413 OK ( 5.09 sec) 6ring1.inp -896.90110401255595 OK ( 5.74 sec) 6ring2.inp -896.90118006226942 OK ( 4.95 sec) 6ring3.inp -896.90058084917450 OK ( 5.66 sec) 6ring4.inp -896.90057395777774 OK ( 7.09 sec) 6ring5.inp -896.90289319870578 OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-4 (186 of 271) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-stress (189 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.77 sec) ch2o-2.inp -5.82159061359820 OK ( 1.59 sec) ch2o-3.inp -5.81373413468792 OK ( 1.37 sec) ch2o-r.inp -5.81373413468792 OK ( 1.85 sec) h2-1.inp -0.70875565358819 OK ( 0.28 sec) h2-2.inp -0.70875565358819 OK ( 0.38 sec) h2-3.inp -0.70875565358819 OK ( 0.34 sec) h2-4.inp -0.71042952969308 OK ( 0.45 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.79 sec) h2o-32_2.inp -131.07999691054357 OK ( 1.90 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.94 sec) h2o-32_4.inp -131.07520911521175 OK ( 3.10 sec) MoS.inp -2.99616182900092 OK ( 1.49 sec) n2.inp -4.86560729572791 OK ( 3.54 sec) s2.inp -4.83731808711857 OK ( 1.71 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.87 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.18 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 2.01 sec) co2_1.inp -8.55586246566686 OK ( 1.04 sec) co2_2.inp -8.55586246566685 OK ( 0.82 sec) co2_3.inp -8.55586246566685 OK ( 1.16 sec) si_kp1.inp -10.06358203475392 OK ( 2.15 sec) si_kp2.inp - OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/DFTB/regtest-nonscc (184 of 271) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hirshfeld (190 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 5.87 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 6.15 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.76 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 14.62 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 14.65 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 14.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-5 (187 of 271) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-image (191 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.17 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.75 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.53 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.34 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.43 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.34 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.36 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.39 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.39 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.38 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.63 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.35 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.29 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.42 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.61 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.66 sec) sod.inp 0.119421504330E+02 OK ( 0.21 sec) sod2.inp 0.119421504330E+02 OK ( 0.16 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.05 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.10 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.86 sec) H2O-ST_debug.inp 0.000001978113 OK ( 2.87 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.81 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 1.21 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.87 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.13 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-2 (185 of 271) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-4 (192 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429495564 OK ( 14.32 sec) input_shell.inp -178.836492433051177 OK ( 14.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-shell-pol (188 of 271) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-meta (193 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846595562 OK ( 17.48 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828299836 OK ( 19.33 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268145 OK ( 6.49 sec) Cubic_RPA_CH3.inp -7.414901056475738 OK ( 20.84 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386951397 OK ( 20.92 sec) RPA_kpoints_H2O.inp -17.384612021186289 OK ( 45.81 sec) RPA_kpoints_H2O_batched.inp -17.384612021219134 OK ( 90.31 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519271 OK ( 22.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rpa-cubic-scaling (174 of 271) done in 264.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-2 (194 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 3.54 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 3.77 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 2.99 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 4.40 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-image (191 of 271) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-refine-2 (195 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260912 OK ( 2.16 sec) 2gly_IT-NEB-CV.inp -1.78745287549262 OK ( 2.58 sec) 2gly_IT-NEB-CV-res.inp -1.79824935543002 OK ( 1.25 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295095903 OK ( 6.16 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84552883580869 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-4 (192 of 271) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-2-1 (196 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 19.41 sec) acid_water_meta.inp -79.84585655596858 OK ( 12.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-meta (193 of 271) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-vdw-corr-1 (197 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 16.90 sec) H2O-02.inp -17.157097357547663 OK ( 13.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-2 (194 of 271) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/DFTB/regtest (198 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316890E-02 OK ( 3.56 sec) LiH-stress-lda-uks.inp -5.41331233566E-02 OK ( 7.17 sec) LiH-stress-pbe-rks.inp 3.10592428844E-01 OK ( 4.20 sec) LiH-stress-pbe-uks.inp 1.15090744259E-01 OK ( 8.64 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 2.67 sec) SiC-stress-tpss.inp 1.33145056110E+00 OK ( 18.37 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-stress (189 of 271) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/xTB/regtest (199 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 5.08 sec) H2-vib_tc.inp -5.75138548 OK ( 9.34 sec) H2O-2.inp -17.14619644944914 OK ( 3.14 sec) H2O-3.inp -17.14553123442895 OK ( 3.13 sec) H2O-4.inp -17.14677584577025 OK ( 3.31 sec) ZrO.inp -62.20561057734404 OK ( 1.86 sec) Ar-12.inp -21.04251999575905 OK ( 1.72 sec) Ar-13.inp -21.12624107439708 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-2-1 (196 of 271) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-9 (200 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 2.12 sec) htest_2.inp -17.14603641519601 OK ( 2.56 sec) htest_3.inp -17.14603641519601 OK ( 1.84 sec) htest_4.inp -17.14603641519601 OK ( 1.87 sec) htest_5.inp -17.14603641519601 OK ( 2.03 sec) htest_6.inp -17.14603641519601 OK ( 1.94 sec) htest_7.inp -17.13771713041181 OK ( 1.88 sec) htest_8.inp -17.13771713041182 OK ( 1.96 sec) htest_9.inp -17.13771713041181 OK ( 3.19 sec) hlsd_1.inp -16.81101156813315 OK ( 5.88 sec) hlsd_2.inp -16.81101156813314 OK ( 2.96 sec) hlsd_3.inp -16.81101156813314 OK ( 2.63 sec) hlsd_4.inp -16.81101156813314 OK ( 2.56 sec) hlsd_5.inp -16.81101156813314 OK ( 2.43 sec) hlsd_6.inp -16.80070757658135 OK ( 2.56 sec) hlsd_7.inp -16.80070757658137 OK ( 2.54 sec) hlsd_8.inp -16.80070757658138 OK ( 3.06 sec) hlsd_9.inp -16.80070757658136 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hirshfeld (190 of 271) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-gapw (201 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111310 OK ( 7.53 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.32 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.67 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.72 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.14 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.23 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.65 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.94 sec) dftd3src1.inp -0.02610167828267 OK ( 6.55 sec) dftd3src2.inp -0.01190472610032 OK ( 9.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dft-vdw-corr-1 (197 of 271) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-4-1 (202 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728113 OK ( 3.69 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 3.31 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475015 OK ( 10.78 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-gapw (201 of 271) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-4 (203 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 8.96 sec) C2H4_GRRM.inp -13.92453880694736 OK ( 3.41 sec) h2o_GRRM.inp 1465.664690 OK ( 3.78 sec) C2H4_frozen_GRRM.inp -13.92453880694736 OK ( 3.34 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 3.08 sec) C2H4_SCINE.inp -13.13721155240755 OK ( 3.28 sec) h2o_SCINE.inp 1465.664690 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gpw-9 (200 of 271) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/TMC/regtest (204 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 2.01 sec) HeH-cdft-secant.inp -2.43380161366978 OK ( 2.73 sec) HeH-cdft-broyden-bt1.inp -2.43247404298132 OK ( 4.62 sec) HeH-cdft-broyden-bt2.inp -2.43226496743107 OK ( 3.83 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791732986 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-4-1 (202 of 271) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-1 (205 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.94 sec) wdim_nonscc.inp -4.10498450145550 OK ( 1.01 sec) wdimmc_scc.inp -4.07060757309577 OK ( 1.16 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.92 sec) epc_1.inp -4.07357205844602 OK ( 0.99 sec) epc_2.inp -4.07355023693330 OK ( 0.64 sec) epc_3.inp -4.10500910796088 OK ( 1.16 sec) epc_4.inp -4.07358020377115 OK ( 0.98 sec) fdeb_1.inp - OK ( 3.63 sec) fdeb_2.inp - OK ( 4.53 sec) fdeb_3.inp - OK ( 4.93 sec) fdeb_4.inp - OK ( 5.11 sec) fdeb_5.inp - OK ( 4.20 sec) fdeb_6.inp - OK ( 4.16 sec) fdeb_7.inp - OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/DFTB/regtest (198 of 271) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-chi-1 (206 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 1.09 sec) wdim_nonscc.inp -5.77017237051011 OK ( 1.30 sec) wdimmc_scc.inp -5.76659939309740 OK ( 1.12 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 1.10 sec) epc_1.inp -5.77019903377017 OK ( 1.16 sec) epc_2.inp -5.77017237051011 OK ( 0.94 sec) epc_3.inp -5.77019903377017 OK ( 1.32 sec) epc_4.inp -5.77021119370205 OK ( 1.14 sec) fdeb_1.inp - OK ( 4.52 sec) fdeb_2.inp - OK ( 4.93 sec) fdeb_3.inp - OK ( 4.23 sec) fdeb_4.inp - OK ( 4.57 sec) fdeb_5.inp - OK ( 4.00 sec) fdeb_6.inp - OK ( 4.92 sec) fdeb_7.inp - OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/xTB/regtest (199 of 271) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-14 (207 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.12 sec) TMC_prot_reorder.inp 4.7761910846989633 OK ( 0.58 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.17 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.14 sec) TMC_NPT.inp 4.4183527090890626 OK ( 0.20 sec) TMC_NPT_2pot.inp 4.7682876287348082 OK ( 0.62 sec) TMC_NPT_2pot_2.inp 4.7658426157334581 OK ( 0.52 sec) TMC_NPT_2pot_PT.inp 4.7855708318741774 OK ( 0.35 sec) TMC_sub_box.inp - OK ( 0.54 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.08 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/TMC/regtest (204 of 271) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-10 (208 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.08 sec) crys_per_qmmm_anal.inp -0.03306937253974 OK ( 1.95 sec) crys_per_qmmm_spln.inp -0.03306936689275 OK ( 2.21 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.75 sec) acn-qmmm-re.inp -14.78512402427992 OK ( 2.63 sec) acn-conn-1.inp -291.88277947825799 OK ( 9.62 sec) wat_nacl.inp -16.691503876246987 OK ( 3.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-4 (203 of 271) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-refine (209 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 3.39 sec) h2o_ot_chol_diis_1.inp -17.13847256795212 OK ( 4.83 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 5.92 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 3.89 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 4.62 sec) o2_ot_chol_diis_1.inp -31.82229826058806 OK ( 4.53 sec) o2_ot_lwdn_1.inp -31.70373819277469 OK ( 4.63 sec) o2_ot_lwdn_diis_1.inp -31.81621403029270 OK ( 4.83 sec) h2o_ot_precond_2.inp -15.99989407904091 OK ( 1.19 sec) h2o_ot_precond_3.inp -15.99989407904091 OK ( 1.41 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 1.24 sec) h2o_ot_precond_6.inp -15.99918948167221 OK ( 1.37 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 1.35 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 1.52 sec) h2o_ot_precond_10.inp -16.03148125390911 OK ( 1.57 sec) h2o_ot_precond_11.inp -16.03148125390911 OK ( 1.58 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 4.49 sec) no_ot_precond_3.inp -24.42342773822932 OK ( 4.47 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 4.07 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 4.30 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 4.16 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 4.29 sec) no_ot_precond_10.inp -24.51330398781536 OK ( 4.41 sec) no_ot_precond_11.inp -24.51330398781536 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-refine-2 (195 of 271) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-1 (210 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 6.39 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 5.99 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 13.77 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 14.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-chi-1 (206 of 271) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/SE/regtest_2 (211 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.14 sec) pot_input.inp 0.427871243040E-01 OK ( 0.32 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.32 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.35 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.34 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.32 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.31 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.34 sec) gmax.inp -0.108299222629E+01 OK ( 0.30 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.69 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.78 sec) argon.inp -0.211229963864E+00 OK ( 0.52 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.57 sec) water_1.inp 0.374760458659E-02 OK ( 1.33 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.41 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.39 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.35 sec) water_2.inp 0.268336530288E-02 OK ( 1.01 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-1-1 (205 of 271) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-1 (212 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.53 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.68 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.69 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.76 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.72 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.808816509404E+00 OK ( 2.23 sec) imp_test_11.inp 0.804574647188983 OK ( 0.03 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.04 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.28 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.31 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.28 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.29 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.25 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.31 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.23 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.30 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.03 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-14 (207 of 271) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-2 (213 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012367 OK ( 6.38 sec) Li.inp -7.442887463667668 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mp2-1 (212 of 271) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-2-erf (214 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.14 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.19 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.13 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.16 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.13 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.00 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.84 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.86 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.92 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.34 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.85 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.11 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.16 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.77 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.53 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-10 (208 of 271) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-md-lgvregion (215 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668717 OK ( 2.64 sec) water-cdft-1.inp 7.980507208154 OK ( 1.60 sec) water-cdft-2.inp 7.980507208154 OK ( 1.53 sec) water-cdft-3.inp 7.980507208154 OK ( 1.34 sec) water-cdft-4.inp 7.980507208154 OK ( 1.46 sec) water-cdft-5.inp 7.980507208154 OK ( 1.52 sec) water-cdft-6.inp 7.980507208154 OK ( 1.49 sec) water-cdft-9.inp 9.993315307080 OK ( 6.13 sec) water-cdft-7.inp 7.895327942825 OK ( 1.54 sec) water-cdft-8.inp 7.980463707323 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-1 (210 of 271) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-2-swave (216 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.89 sec) NO2-ROKS.inp -203.77833570926873 OK ( 5.23 sec) C-levelshift.inp -37.44694658478171 OK ( 2.42 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 4.82 sec) H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-gapw-2 (213 of 271) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-8 (217 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 2.44 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 2.39 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 2.65 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 3.10 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.68 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 2.68 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 2.24 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 2.66 sec) Si_tersoff_qmmm.inp -3418.06809308969923 OK ( 12.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/SE/regtest_2 (211 of 271) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-2 (218 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 4.03 sec) h2o_ot_refine_2.inp -17.09533893327903 OK ( 3.76 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 3.75 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 3.63 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 5.14 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 5.48 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 5.37 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 5.33 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 4.29 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-refine (209 of 271) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-eda (219 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.43 sec) G87_2.inp -0.145433971013E+01 OK ( 2.16 sec) G96.inp -0.136974966200E+01 OK ( 1.96 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.06 sec) water.inp -0.217671791223E-04 OK ( 1.22 sec) water_vel.inp 0.326955141887E-03 OK ( 1.27 sec) water_2.inp 0.210987116850E-02 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-8 (217 of 271) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-gauss (220 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058538 OK ( 21.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-eda (219 of 271) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-3 (221 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 4.98 sec) langevin_regions-2.inp -34.29678091854696 OK ( 5.06 sec) langevin_regions-3.inp -34.28350497029996 OK ( 4.85 sec) langevin_regions-4.inp -34.28727330165908 OK ( 5.33 sec) langevin_regions-5.inp -34.36743843099327 OK ( 7.12 sec) langevin_regions-6.inp -34.36335813030996 OK ( 6.73 sec) langevin_regions-7.inp -34.37404120268137 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-md-lgvregion (215 of 271) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-epr-2 (222 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 1.15 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 1.41 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 1.16 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 1.21 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 1.21 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 1.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 1.34 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 1.26 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 1.22 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 1.42 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 1.48 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 2.71 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 2.58 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 2.69 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-2-erf (214 of 271) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-1-vib (223 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.93 sec) He+-noconstraint.inp -2.05007934458372 OK ( 1.06 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.15 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.16 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.01 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.76 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.95 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.02 sec) HeH-cdft-5.inp 0.1451730892931 OK ( 1.41 sec) HeH-cdft-6.inp 0.1451730892926 OK ( 1.17 sec) HeH-cdft-7.inp 0.1451730892926 OK ( 1.22 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.89 sec) HeH-cdft-10.inp -0.000000000000 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-2 (218 of 271) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-elpa-qr (224 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 1.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 1.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743670 OK ( 1.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 1.18 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 1.15 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 1.24 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 1.37 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 1.44 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 1.21 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 1.33 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-2-swave (216 of 271) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-all-electron (225 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 3.10 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 3.37 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 3.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-elpa-qr (224 of 271) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-1 (226 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880997 OK ( 4.93 sec) wfn_ex2.inp -636.12635360967431 OK ( 4.51 sec) wfn_ex3.inp -636.12635356502585 OK ( 4.93 sec) wfn_ex4.inp -636.12635359100341 OK ( 6.46 sec) H2O-4.inp -636.04298707892451 OK ( 8.51 sec) LiH.inp 1.04528094398E+01 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-3 (221 of 271) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FARMING/regtest-1 (227 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.30 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.55 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-all-electron (225 of 271) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/TMC/regtest_ana_post_proc (228 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 20.52 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 6.85 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-epr-2 (222 of 271) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FE/regtest-1 (229 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.03 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 sec) gss-gss.inp -0.141427140569007 OK ( 0.03 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.02 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.02 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.07 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.02 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.02 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.03 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.02 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.02 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.02 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.09 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.02 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.03 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.02 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-gauss (220 of 271) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-9 (230 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088578 OK ( 3.41 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104159 OK ( 3.53 sec) H2O-hybrid-pbe0.inp -76.31995335312671 OK ( 2.97 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hybrid-1 (226 of 271) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-refine-3 (231 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.37 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.06 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.09 sec) TMC_ana_dip_cl.inp - OK ( 0.06 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.09 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.13 sec) TMC_ana_extend_trajectory.inp - OK ( 0.35 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/TMC/regtest_ana_post_proc (228 of 271) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-11 (232 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.72 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.65 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FE/regtest-1 (229 of 271) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-as (233 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 3.94 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 3.88 sec) vib-mixed.inp 2160.693948 OK ( 8.96 sec) dip-mixed.inp -17.248506334913010 OK ( 5.42 sec) vib-int-mixed.inp 2284.489403 OK ( 20.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-1-vib (223 of 271) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rtp-1 (234 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FARMING/regtest-1 farming-1.inp - OK ( 2.28 sec) farming-2.inp - OK ( 1.89 sec) farming-3.inp - OK ( 0.99 sec) farming-4.inp - OK ( 2.07 sec) farming-5.inp - OK ( 1.59 sec) farming-6.inp - OK ( 0.97 sec) farming-7.inp - OK ( 1.52 sec) farming-8.inp - OK ( 1.19 sec) farming-9.inp - OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FARMING/regtest-1 (227 of 271) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-13 (235 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 3.36 sec) be.inp -14.49107600944331 OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-as (233 of 271) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-3 (236 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.72 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.47 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.51 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.55 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.57 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-9 (230 of 271) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-2 (237 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.51 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.47 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 ( 0.38 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-11 (232 of 271) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-3-1 (238 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 3.13 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 1.99 sec) H2-rtp.inp -0.90223968349591 OK ( 3.17 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.88 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.37 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-rtp-1 (234 of 271) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mom-1 (239 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 4.29 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.05 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.02 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-13 (235 of 271) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-1 (240 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 11.10 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.83 sec) no-gapw-nics.inp 0.165144E+05 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-3 (236 of 271) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-3 (241 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 0.70 sec) 2gly_DIIS-NEB.inp -2.62726002521103 OK ( 0.92 sec) 2gly_DIIS-SD-NEB.inp -0.92697352466474 OK ( 0.64 sec) 2gly_DIIS-SD-2.inp -1.06490775446359 OK ( 0.96 sec) 2gly_DIIS-DNEB.inp -1.91989337360663 OK ( 1.03 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-2 (237 of 271) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/optimize_input/regtest-1 (242 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568774924 OK ( 0.71 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 0.71 sec) 2gly_EB-NEB.inp 49.32408422891405 OK ( 0.80 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-1 (240 of 271) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-spin-spin-1 (243 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.88 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 2.26 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.45 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573349 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-cdft-3-1 (238 of 271) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-properties/resp (244 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.40 sec) driver-restart.inp 0.1076965059321594E+03 OK ( 0.77 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/optimize_input/regtest-1 (242 of 271) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-2 (245 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 3.51 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 3.82 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232894 OK ( 4.90 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232899 OK ( 5.38 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 4.39 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 3.38 sec) o2_ot_refine_3.inp -31.60858514413051 OK ( 4.43 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 4.50 sec) h2o_ot_precond_1.inp -16.05766867329445 OK ( 1.09 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 1.32 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 1.10 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ot-refine-3 (231 of 271) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-1 (246 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 1.42 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 1.33 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 1.28 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 1.30 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-pao-3 (241 of 271) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-field (247 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.15 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nmr-2 (245 of 271) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FE/regtest-3 (248 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-field efield.inp - OK ( 0.48 sec) dfield.inp - OK ( 0.49 sec) efield_md.inp 0.374760458659E-02 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-field (247 of 271) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-optbas (249 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 1.08 sec) H-0.inp -0.319258384771667 OK ( 0.42 sec) H2-0.inp -0.993280881213762 OK ( 0.72 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744976 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SE/regtest-3-1 (246 of 271) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-elpa (250 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.64 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FE/regtest-3 (248 of 271) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-linearscaling (251 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 3.34 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 3.28 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 2.99 sec) h2o_pbe_mom_s3.inp -16.81975343065702 OK ( 3.21 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 4.21 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 4.79 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 5.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-mom-1 (239 of 271) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SWARM/regtest-glbopt-1 (252 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-elpa (250 of 271) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/TAMC/regtest (253 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 5.10 sec) CH3OH_periodic.inp 2.456029 OK ( 5.58 sec) graphite.inp -1.073313 OK ( 1.36 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 5.45 sec) graphite_REPEAT.inp 0.006058 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-properties/resp (244 of 271) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS (254 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 3.46 sec) ch4-gapw-issc-2.inp 0.1124131341943626E+01 OK ( 4.63 sec) no-gapw-issc-1.inp 0.2411285287586244E+03 OK ( 5.42 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.01 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 3.90 sec) he-polar-1.inp 0.136258E+02 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-spin-spin-1 (243 of 271) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-3 (255 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845327 OK ( 4.55 sec) opt-1.inp -.46916008E+03 OK ( 5.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-optbas (249 of 271) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lsroks (256 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS C.inp -5.33863059845549 OK ( 3.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS (254 of 271) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-lrigpw (257 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.41 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.31 sec) LJ10_mincrawl_1.inp -0.28422228E-01 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/SWARM/regtest-glbopt-1 (252 of 271) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FE/regtest-2 (258 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.63 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NEB/regtest-3 (255 of 271) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-fftw (259 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097892 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QMMM/QS/regtest-lrigpw (257 of 271) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-libxc (260 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/FE/regtest-2 (258 of 271) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sto (261 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985848 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-fftw (259 of 271) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-laplace-mp2-cubic (262 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/TAMC/regtest dimer.inp -31.336010754388809 OK ( 11.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/TAMC/regtest (253 of 271) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-4 (263 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lsroks O2.inp -31.43642997434285 OK ( 6.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-lsroks (256 of 271) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-trustr (264 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 2.87 sec) w3-filter.inp -51.14051793253213 OK ( 5.71 sec) w3-filter-2.inp -78.30555080313518 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-linearscaling (251 of 271) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nlmo (265 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/ATOM/regtest-libxc (260 of 271) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-ri (266 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sto H2O_t1.inp -75.65968909943852 OK ( 9.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-sto (261 of 271) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-gal19 (267 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171455 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-gal19 (267 of 271) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NNP/regtest-1 (268 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 15.66 sec) Si-nlmos.inp 118.5296581662 OK ( 8.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-nlmo (265 of 271) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-as-1 (269 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 2.88 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.30 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 3.00 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 15.55 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 2.55 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/NNP/regtest-1 (268 of 271) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-spgr (270 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912359 OK ( 1.32 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912359 OK ( 1.96 sec) H2O-dft-ls-PROOT3.inp -17.031737715859997 OK ( 1.44 sec) H2O-dft-ls-PROOT4.inp -17.031737702677940 OK ( 1.44 sec) H2O-dft-ls-PROOT5.inp -17.031737600352216 OK ( 1.48 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 1.58 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156239 OK ( 1.48 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 1.34 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156164 OK ( 1.65 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 1.36 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 1.42 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912363 OK ( 1.45 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156239 OK ( 1.33 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156239 OK ( 1.51 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 1.46 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-dm-ls-scf-4 (263 of 271) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-spgr (271 of 271) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784434 OK ( 7.02 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 28.16 sec) water-ionic-md-cauchy.inp -33.942337065602494 OK ( 6.02 sec) ice-block-diag-trustr.inp -137.557304501045252 OK ( 17.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-almo-trustr (264 of 271) done in 68.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.34 sec) zro_print_atoms.inp - OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/Fist/regtest-spgr (271 of 271) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-spgr copper.inp 225 OK ( 2.52 sec) quartz.inp 154 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-spgr (270 of 271) done in 15.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719972 OK ( 23.73 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944052 OK ( 20.76 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944049 OK ( 20.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-ri-laplace-mp2-cubic (262 of 271) done in 73.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 3.62 sec) h2_gapw_2-2.inp 4.08762365 OK ( 3.16 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 3.61 sec) h2_gapw_2-3.inp 6.34129968 OK ( 3.52 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 4.58 sec) h2_gapw_2-4.inp 10.57997133 OK ( 4.17 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 2.31 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.25 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 2.43 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.46 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 2.54 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.54 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 1.99 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 1.97 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 2.40 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.12 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 2.30 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.30 sec) h2o_gapw_2-2.inp -76.01197041050631 OK ( 3.46 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.43 sec) ch2_gapw_2-3.inp -38.91914381184124 OK ( 5.49 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.39 sec) ch2_gapw_pp_2-3.inp -6.51646227467061 OK ( 5.42 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.47 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 5.08 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-as-1 (269 of 271) done in 135.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524360207 OK ( 39.15 sec) H2O-hfx-identity.inp -75.70775582872677 OK ( 32.45 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303457751 OK ( 19.06 sec) H2O-hybrid-b3lyp.inp -76.15358900493815 OK ( 23.23 sec) CH-hfx-ri-mo.inp -37.91967383839886 OK ( 7.50 sec) CH-hfx-ri-rho.inp -38.26006228356542 OK ( 26.76 sec) CH3-ADMM.inp -7.36918928538474 OK ( 10.54 sec) CH3-hfx-converged.inp -7.21317273075461 OK ( 34.55 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949220109 OK ( 25.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/tests/QS/regtest-hfx-ri (266 of 271) done in 237.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-05-14_11-57-17 regtesting location last dir: /workspace/cp2k/regtesting/local_cuda/psmp/LAST-local_cuda-psmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=110.58, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=38.4536, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=30.048000000000002, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=20.495999999999984, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=13.802000000000007, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.08, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3453 Total number of tests 3453 GREPME 0 0 3453 0 3453 X Summary: correct: 3453 / 3453; 76min Status: OK -------------------------------------------------------------------------- Regtest took 4579.00 seconds. -------------------------------------------------------------------------- Fri May 14 13:13:35 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-05-14 13:13:36+00:00