StartDate: 2021-03-06 19:03:20+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: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name Trying to pull image cp2k-toolchain-cuda-pascal... success :-) Trying to pull image cp2k-cuda-pascal... success :-) #################### Running Image cp2k-cuda-pascal #################### ========== Fetching Git Commit ========== CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name ========== 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 Sat Mar 6 19:13:51 UTC 2021 configuration: local_cuda-psmp regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51 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: 48a9b3d75196fc51a439791a272e037b7eddaff1 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Match file and project name --------------------------- 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 362338 362338 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__ACC -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-5.1.2/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-5.1.2/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-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.2/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-201229/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-201229/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-5.1.2/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-2021-03-06_19-13-51/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 (0x00007ffcfa5fd000) libcusolver.so.10 => /usr/local/cuda/lib64/libcusolver.so.10 (0x00007f17f01e2000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007f17edf11000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f17edec1000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f17ed9ad000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f17ed6ec000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f17ed6b0000) libdl.so.2 => /usr/lib/x86_64-linux-gnu/libdl.so.2 (0x00007f17ed6a4000) libpthread.so.0 => /usr/lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f17ed67f000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f17ed3e3000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f17ed3db000) libmpich.so.12 => /usr/lib/x86_64-linux-gnu/libmpich.so.12 (0x00007f17ed08c000) libmkl_scalapack_lp64.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_scalapack_lp64.so (0x00007f17ec784000) libmkl_gf_lp64.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_gf_lp64.so (0x00007f17ebc14000) libmkl_sequential.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.so (0x00007f17ea679000) libmkl_core.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.so (0x00007f17e63a4000) libmkl_blacs_intelmpi_lp64.so => /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x00007f17e6162000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f17e5e9a000) libm.so.6 => /usr/lib/x86_64-linux-gnu/libm.so.6 (0x00007f17e5d4b000) libmvec.so.1 => /usr/lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f17e5d1f000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f17e5b3c000) libcudart.so.11.0 => /usr/local/cuda/lib64/libcudart.so.11.0 (0x00007f17e58be000) libnvrtc.so.11.0 => /usr/local/cuda/lib64/libnvrtc.so.11.0 (0x00007f17e40d3000) libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f17e2bc5000) libcufft.so.10 => /usr/local/cuda/lib64/libcufft.so.10 (0x00007f17d8d01000) libcublas.so.11 => /usr/local/cuda/lib64/libcublas.so.11 (0x00007f17d2eb1000) libmpichfort.so.12 => /usr/lib/x86_64-linux-gnu/libmpichfort.so.12 (0x00007f17d2e2e000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f17d2dec000) libgcc_s.so.1 => /usr/lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f17d2dd1000) libc.so.6 => /usr/lib/x86_64-linux-gnu/libc.so.6 (0x00007f17d2bdf000) /lib64/ld-linux-x86-64.so.2 (0x00007f1816bbb000) librt.so.1 => /usr/lib/x86_64-linux-gnu/librt.so.1 (0x00007f17d2bd4000) libz.so.1 => /usr/lib/x86_64-linux-gnu/libz.so.1 (0x00007f17d2bb6000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f17d2b6c000) libcublasLt.so.11 => /usr/local/cuda/lib64/libcublasLt.so.11 (0x00007f17c79dd000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack acc 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-2021-03-06_19-13-51/test/UNIT/parallel_rng_types_unittest (1 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/UNIT/parallel_rng_types_unittest (1 of 270) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/test/UNIT/memory_utilities_unittest (2 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/UNIT/memory_utilities_unittest (2 of 270) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/test/UNIT/libcp2k_unittest (3 of 270) Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/test/UNIT/grid_unittest (4 of 270) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-corr_dipm (5 of 270) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-gapw (6 of 270) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rs-dhft (7 of 270) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sos-mp2-lr (8 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/UNIT/grid_unittest grid_unittest - OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/UNIT/grid_unittest (4 of 270) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rpa-lr (9 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/UNIT/libcp2k_unittest (3 of 270) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-lr (10 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.54 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 11.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-corr_dipm (5 of 270) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-xastdp (11 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143941 OK ( 10.63 sec) H2O-srLDAlrMP2.inp -14.953293495369527 OK ( 8.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rs-dhft (7 of 270) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw2x (12 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661851 OK ( 29.22 sec) H2O-sos-mp2-lr.inp -16.861066997407860 OK ( 8.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sos-mp2-lr (8 of 270) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-negf (13 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260443 OK ( 6.91 sec) H2O-mp2-gpw-lr.inp -16.964068900720942 OK ( 7.81 sec) H2O-ri-mp2-lr.inp -16.861821881789218 OK ( 7.92 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036564 OK ( 19.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-lr (10 of 270) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-negf-fft (14 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-negf li_chain.inp - OK ( 54.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-negf (13 of 270) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-rpa-axk (15 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556693 OK ( 9.93 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022156 OK ( 15.01 sec) H2O-rpa-axk-lr.inp -16.840956522832730 OK ( 17.48 sec) H2O-rpa-cubic-lr.inp -16.867724875646157 OK ( 25.00 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756909 OK ( 23.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rpa-lr (9 of 270) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-rpa-rse (16 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 66.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-negf-fft (14 of 270) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-hirshfeld-2 (17 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753307 OK ( 9.84 sec) Cubic_RPA_RSE_H2.inp -1.174785704100758 OK ( 6.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-rpa-rse (16 of 270) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-hirshfeld (18 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405788778 OK ( 23.06 sec) RPA_AXK_H2O_svd.inp -17.230359322936529 OK ( 20.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-rpa-axk (15 of 270) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SIRIUS/regtest-1 (19 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 2.16 sec) He+-noconstraint.inp -2.05007934458407 OK ( 1.27 sec) H-noconstraint.inp -0.45734465780303 OK ( 1.00 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.81 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.96 sec) HeH-cdft-3.inp 1.197176182563 OK ( 1.05 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-hirshfeld (18 of 270) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-embed (20 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.95 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.37 sec) HeH-cdft-state-2.inp 1.849710970125 OK ( 2.47 sec) HeH-mixed-cdft-1.inp 204.357138289253 OK ( 1.37 sec) HeH-mixed-cdft-2.inp 154.149819064084 OK ( 1.39 sec) HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 1.21 sec) HeH-mixed-cdft-8.inp 204.357138289254 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-hirshfeld-2 (17 of 270) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pod (21 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918410 OK ( 15.70 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918412 OK ( 12.76 sec) CH3-BP-CAUCHY.inp -7.34857884918414 OK ( 13.19 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959396 OK ( 11.16 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 7.49 sec) H2O-ADMMP-OPTX.inp -16.84585714177490 OK ( 7.71 sec) O2-triplet-ADMMS.inp -31.32005439241917 OK ( 37.49 sec) MD-1.inp -8.05212222523878 OK ( 20.83 sec) H2-geo-ALL.inp -1.15560300364660 OK ( 15.32 sec) MD-2-ALL.inp -8.05318571883468 OK ( 20.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-gapw (6 of 270) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-debug-1 (22 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 13.35 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 12.38 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 12.26 sec) O2-HF-uks.inp 524.866496 OK ( 11.05 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 36.82 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 6.87 sec) Ne-pbc-truncated.inp 919.922795 OK ( 7.85 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 20.25 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 20.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw2x (12 of 270) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-debug-2 (23 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 2.86 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.28 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.50 sec) H2O-B3LYP-full-restart.inp - OK ( 2.53 sec) CO-PBE0.inp 519.471902 OK ( 7.20 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 10.02 sec) H2O-32-ot_solver.inp 500.422869 OK ( 20.97 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.59 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 7.10 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 5.53 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 4.95 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 5.75 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 23.88 sec) CH3-PBE-uks.inp 265.243341 OK ( 15.52 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 4.97 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 6.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-xastdp (11 of 270) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-debug-3 (24 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212946 OK ( 8.12 sec) helium-pbe-4A.inp -5.08059541381009 OK ( 8.29 sec) helium-pbe-5A.inp -5.08297666383622 OK ( 6.64 sec) ethylene-pbe-4A.inp -26.56120428945647 OK ( 12.06 sec) furane-pbe-4A.inp -80.83277823390669 OK ( 29.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pod (21 of 270) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-diag (25 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SIRIUS/regtest-1 Au.inp -147.225566687649064 OK ( 16.73 sec) Fe.inp -253.637351930673162 OK ( 12.23 sec) Fe_dos.inp -253.637351930673162 OK ( 12.30 sec) He-full-potential.inp -2.834735467737730 OK ( 43.21 sec) SrVO.inp -156.376729558311183 OK ( 21.64 sec) LiF.inp -36.658529469371935 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SIRIUS/regtest-1 (19 of 270) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-1 (26 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 44.46 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 43.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-debug-3 (24 of 270) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-2 (27 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331373218E+02 OK ( 45.21 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 40.68 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 24.07 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 49.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-debug-2 (23 of 270) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-3 (28 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 15.20 sec) h2o_polar.inp 0.164538039002E+02 OK ( 26.29 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 14.95 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 20.82 sec) h2o_gga.inp 0.163373158129E+02 OK ( 36.71 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 41.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-debug-1 (22 of 270) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-4 (29 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 2.51 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 5.25 sec) H2O-field.inp - OK ( 13.79 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 1.72 sec) HF-field.inp -5.62817044142137 OK ( 2.81 sec) HF-field-gopt.inp -5.66007154370401 OK ( 3.32 sec) HF-field-debug.inp - OK ( 11.67 sec) HF-dfilter-debug.inp - OK ( 7.39 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 2.68 sec) HF-dfield.inp -5.66099020966660 OK ( 1.58 sec) HF-dfield-debug.inp - OK ( 4.51 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.96 sec) HF-loc-field-gopt.inp -5.66976248338104 OK ( 4.43 sec) HF-loc-field-debug.inp - OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-2 (27 of 270) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-5 (30 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 4.19 sec) ch2o_geo.inp -7.84652942485171 OK ( 2.00 sec) ch2o_lsd.inp -7.19650182424155 OK ( 10.76 sec) ch2o_smear.inp -7.19650182424155 OK ( 5.00 sec) tmol.inp -41.90853885813244 OK ( 4.93 sec) h2.inp -1.03458111733093 OK ( 1.32 sec) h2_kab.inp -0.99816595710837 OK ( 1.72 sec) h2o-md.inp -185.14802701162785 OK ( 11.73 sec) h2o_str.inp -5.76547341028038 OK ( 5.95 sec) h2o-atprop.inp -185.16704903779495 OK ( 9.46 sec) h2o-atprop0.inp -187.45499307089000 OK ( 2.17 sec) si_geo.inp -14.55678348978412 OK ( 3.40 sec) si_kp.inp -14.75431646565681 OK ( 17.86 sec) h2o_dimer.inp -11.54506384130838 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-1 (26 of 270) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-debug (31 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846678 OK ( 4.31 sec) He2-cdft-diag-1.inp -4.526329437291667 OK ( 4.70 sec) He2-cdft-diag-2.inp -4.526329530761015 OK ( 4.65 sec) He2-mixed-cdft-diag-1.inp 444.493157682009 OK ( 3.67 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 3.27 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 3.41 sec) He2-mixed-cdft-diag-5.inp 444.493471275987 OK ( 3.40 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 3.51 sec) He2-mixed-cdft-diag-7.inp 535.869873289150 OK ( 3.42 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112666862 OK ( 4.33 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417809523 OK ( 4.55 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790091111 OK ( 3.81 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520554 OK ( 15.45 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492833 OK ( 15.82 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075413601 OK ( 20.02 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178161 OK ( 17.88 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401288 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-diag (25 of 270) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-strong (32 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501112 OK ( 4.34 sec) H2O-32-xtb-ls-2.inp -46.150675466617486 OK ( 1.89 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.70 sec) H2O-32-xtb-ls-4.inp -92.315984055047466 OK ( 2.31 sec) H2O-32-xtb-ls-5.inp -92.315984900840022 OK ( 2.55 sec) H2O-32-xtb-ls-6.inp -92.315984055047466 OK ( 2.29 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 2.78 sec) H2O-32-xtb-ls-8.inp -92.315984903564356 OK ( 2.68 sec) H2O-xtb-tc2-1.inp -92.315984177510899 OK ( 2.40 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 2.49 sec) H2O-32-xtb-trs4.inp -46.150675498649143 OK ( 1.99 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649143 OK ( 1.92 sec) h2o_vib.inp 1465.664690 OK ( 17.18 sec) tmol.inp -41.908538858132438 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-4 (29 of 270) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-elpa-2 (33 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484170 OK ( 1.56 sec) H2O-elpa-redistribute-forced.inp -16.973327966484174 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-elpa-2 (33 of 270) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-5 (34 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716171 OK ( 14.18 sec) bn.inp -50.599959228811898 OK ( 18.03 sec) BNH2-sheet.inp -13.641848377424107 OK ( 8.93 sec) FH-chain.strong.inp -98.638850796748443 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-strong (32 of 270) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Pimd/regtest-1 (35 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 1.68 sec) h2o_rtp.inp -5.76549019124213 OK ( 7.30 sec) h2o_emd.inp -5.76683221354592 OK ( 6.79 sec) si8_wan.inp -14.36403406802527 OK ( 3.05 sec) si_kp.inp -14.75266668155250 OK ( 2.10 sec) tmol.inp -41.90853885813244 OK ( 7.45 sec) ch2o.inp -7.84456570305607 OK ( 1.11 sec) ch2o_print.inp -7.84456570305607 OK ( 3.42 sec) ch2o_cube.inp -7.84456570305607 OK ( 2.21 sec) ch2o_dens.inp -7.84456570305608 OK ( 2.06 sec) ch2o_loc.inp -13.55045387785762 OK ( 12.67 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.65 sec) si_print.inp -14.75266668154352 OK ( 2.29 sec) si_band.inp -14.75266668154352 OK ( 1.95 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 1.21 sec) graphite-stm.inp -7.91352193418843 OK ( 8.48 sec) si_dos.inp -14.75266668154352 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-3 (28 of 270) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Pimd/regtest-2 (36 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 2.15 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 2.16 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 3.45 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.15 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 4.24 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 6.27 sec) ch3br_nonbond_2.inp -11.78062819229341 OK ( 9.59 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 5.41 sec) ch3br_atprop_nonbond.inp -11.78101985876917 OK ( 19.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-debug (31 of 270) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-grad (37 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 2.38 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 3.81 sec) He2H-cdft-state-1b.inp 0.515235783265 OK ( 4.56 sec) He2H-cdft-state-2a.inp 1.994632273720 OK ( 7.69 sec) He2H-cdft-state-2b.inp 1.852668458851 OK ( 2.50 sec) He2H-mixed-cdft-1.inp -6.84813719589092 OK ( 3.44 sec) He2H-mixed-cdft-2.inp -7.90368523942243 OK ( 2.42 sec) He2H-mixed-cdft-3.inp -5.78009324695708 OK ( 2.80 sec) He2H-mixed-cdft-4.inp -6.73674733942500 OK ( 7.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-5 (34 of 270) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kp-2 (38 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 81.30 sec) ice.inp -46.31849039724637 OK ( 15.07 sec) ice2.inp -46.30633640910415 OK ( 18.04 sec) Ru_geo.inp -7.01246011343523 OK ( 12.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/xTB/regtest-5 (30 of 270) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-2 (39 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360941518 OK ( 35.00 sec) H2O_H2_pbe_mp2.inp -18.317851232515938 OK ( 48.52 sec) H2O_H2_pbe_rpa_restart.inp -18.361085676982917 OK ( 29.61 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805930471 OK ( 54.39 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711900 OK ( 11.30 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558170 OK ( 9.57 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244855 OK ( 15.03 sec) H2O_H2_pbe_grid.inp -18.324624974105021 OK ( 29.97 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387274 OK ( 10.00 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378195 OK ( 18.63 sec) H_H_given_embed.inp -0.490806789474797 OK ( 2.78 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017163860 OK ( 56.93 sec) H2O_H2_pbe_FAB.inp -18.382658542703414 OK ( 52.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-embed (20 of 270) done in 409.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt-2 (40 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106032676 OK ( 14.84 sec) H2O_grad_gpw.inp -16.990049557424488 OK ( 18.13 sec) H2_H2_no_freeHFX.inp -2.307711033963872 OK ( 8.22 sec) O2_dyn.inp -31.519148246527706 OK ( 16.57 sec) O2_dyn_mme.inp 0.50585576 OK ( 28.48 sec) CH_dyn_screen.inp -5.700371305137923 OK ( 31.78 sec) MOM_MP2_geoopt.inp -13.969020214983695 OK ( 34.70 sec) H2O_MD_mme.inp -17.056807611801180 OK ( 31.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-grad (37 of 270) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt-3 (41 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 15.47 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 15.78 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 19.37 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 13.54 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 23.46 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 23.30 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 17.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt-2 (40 of 270) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-p-efield (42 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 33.99 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 32.82 sec) w512_pint_nose.inp 9.5780711530208471 OK ( 2.04 sec) w512_pint_gle.inp -3.5646497002020952 OK ( 2.91 sec) w512_pint_pile.inp 3.1079980573537247 OK ( 3.23 sec) w512_pint_piglet.inp 218.99114652708704 OK ( 23.08 sec) w512_pint_qtb_fp0.inp 3.1097152626527063 OK ( 5.26 sec) w512_pint_qtb_fp1.inp 3.1102704018029446 OK ( 4.30 sec) w512_pint_qtb_fp1-1.restart 3.1548759203861749 OK ( 4.88 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 1.33 sec) he32_density.inp -2.1415575929544192E-005 OK ( 3.06 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 17.75 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 7.39 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 21.33 sec) water-in-helium-striding.inp 9.2149634888322965E-002 OK ( 19.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Pimd/regtest-2 (36 of 270) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-stress (43 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718070E-002 OK ( 0.48 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.53 sec) h2o_pint_qs_nve.inp -17.137404051037066 OK ( 13.14 sec) h2o_pint_qs_nose.inp -17.129537082566628 OK ( 10.81 sec) h2o_pint_qs_nose_restart.inp -17.129536882732666 OK ( 9.48 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.50 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.41 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.41 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.36 sec) he32_only.inp -2.1415575929544192E-005 OK ( 33.34 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 41.06 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 36.46 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 37.09 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 33.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Pimd/regtest-1 (35 of 270) done in 283.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-rpa (44 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 20.05 sec) ch2o_t2.inp 0.241502E+00 OK ( 22.56 sec) ch2o_t3.inp 0.182932E+00 OK ( 16.70 sec) ch2o_t4.inp 0.241502E+00 OK ( 12.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt-3 (41 of 270) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kg (45 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 51.14 sec) Ar_2.inp -1055.79170847233240 OK ( 3.04 sec) Ar_3.inp -1055.30526447111265 OK ( 3.09 sec) Al_1_4.inp -8.27931596571900 OK ( 38.86 sec) H_sym.inp - OK ( 1.14 sec) cc1.inp -45.64761389790375 OK ( 25.29 sec) cc2.inp -46.03625569798427 OK ( 24.90 sec) C_bs.inp -11.26359819446578 OK ( 2.12 sec) C_band1.inp -45.08915810850814 OK ( 11.98 sec) C_band2.inp -45.08915810850816 OK ( 12.10 sec) C_band3.inp -45.08903830921263 OK ( 21.33 sec) ccn1.inp 12.8455 OK ( 9.59 sec) ccn2.inp 12.8456 OK ( 10.93 sec) ccn3.inp 3.7586 OK ( 8.35 sec) ccn4.inp 3.7586 OK ( 9.81 sec) cc2_lri.inp -55.63725190578771 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kp-2 (38 of 270) done in 283.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ec (46 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170990E-01 OK ( 17.39 sec) H2O_stress_numdiag_mme.inp 7.69448734969E-02 OK ( 15.34 sec) H2_stress_num.inp -3.92969741844E+00 OK ( 34.56 sec) H2_stress_num_mme.inp -1.10026731242E+00 OK ( 14.06 sec) CH3_stress_an.inp 1.66383002554E+01 OK ( 19.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-stress (43 of 270) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-4 (47 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375809 OK ( 11.51 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243586 OK ( 12.79 sec) RI_RPA_CH3.inp -7.415612316029152 OK ( 16.68 sec) RI_RPA_H2O_SYRK.inp -17.145691221375806 OK ( 11.04 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 6.00 sec) RI_RPA_H2O_minimax.inp -17.145691263471011 OK ( 9.74 sec) RI_RPA_H2O_PBE0.inp -17.122863632433322 OK ( 11.59 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055323 OK ( 18.61 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747124 OK ( 14.08 sec) RI_RPA_H2O_svd.inp -17.145632690184609 OK ( 9.93 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844584 OK ( 8.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-rpa (44 of 270) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-8 (48 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kg H2_MD.inp -3.154884549468456 OK ( 17.12 sec) H2_MD-2.inp -3.154887397518733 OK ( 13.55 sec) H2_MD-3.inp -2.128219668106002 OK ( 8.07 sec) H2-libxc.inp -3.045353063882914 OK ( 1.52 sec) H2-libxc-ot.inp -3.045353063674076 OK ( 6.76 sec) H2-libxc-diag.inp -3.045353063886820 OK ( 2.18 sec) geo-phase-1.inp -2.229629660780671 OK ( 18.31 sec) geo-phase-2.inp - OK ( 0.08 sec) H2_KG-1.inp -3.085715087444315 OK ( 1.39 sec) H2_KG-2.inp -3.226998418180104 OK ( 5.70 sec) H2_H2O-xcLC.inp -18.143825548681093 OK ( 3.32 sec) H2_H2O-xcLLP.inp -18.143534965542166 OK ( 4.77 sec) H2_H2O-xcPW86.inp -18.143043341041942 OK ( 4.88 sec) H2_H2O-xcPW91.inp -18.142668217740301 OK ( 4.96 sec) H2_H2O-xcT92.inp -18.143724635395188 OK ( 4.09 sec) H2_H2O_ks.inp -18.130229623675493 OK ( 8.11 sec) H2_H2O_lsks.inp -18.130225855669277 OK ( 7.63 sec) H2-none.inp -3.359680688859878 OK ( 3.67 sec) H2_H2O-vdW.inp -18.149003391709481 OK ( 3.98 sec) H2_H2O-lri.inp 0.00011458 OK ( 12.11 sec) H2_H2O-kglri.inp -18.315742999488677 OK ( 15.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kg (45 of 270) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-2-3 (49 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153608 OK ( 5.77 sec) H2_H2O_ec.inp -18.464108628179229 OK ( 8.99 sec) H2_H2O_ecprim.inp -18.407102543305907 OK ( 12.40 sec) 2H2O_ecmao.inp -34.083890171069761 OK ( 24.78 sec) 2H2O_ecmao2.inp -34.502439004073416 OK ( 136.48 sec) H2O_ec.inp -17.262953794247281 OK ( 10.39 sec) HF_ec_dipole.inp -24.891706036834925 OK ( 14.17 sec) HF_ec_field.inp -24.890870603139021 OK ( 13.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ec (46 of 270) done in 252.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sccs-3 (50 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048860 OK ( 11.04 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110499 OK ( 14.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sccs-3 (50 of 270) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-5 (51 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860612 OK ( 12.44 sec) H2O-field-gopt-lsd.inp -16.84348812829924 OK ( 9.73 sec) H2O-field.inp -15.90320150373299 OK ( 4.65 sec) H2O-field-lsd.inp -15.92914916395199 OK ( 8.13 sec) HF-field.inp -24.70767796237148 OK ( 21.23 sec) HF-field-gopt.inp -24.70292863028899 OK ( 32.08 sec) HF-field-debug.inp - OK ( 54.36 sec) HF-dfilter-debug.inp - OK ( 28.77 sec) HF-dfield-gopt.inp -24.70417205608761 OK ( 33.34 sec) HF-dfield.inp -24.70404339826442 OK ( 14.50 sec) HF-dfield-debug.inp - OK ( 53.50 sec) HF-loc-field.inp -24.70412191165771 OK ( 22.10 sec) HF-loc-field-gopt.inp -24.72100063320950 OK ( 63.07 sec) HF-loc-field-debug.inp - OK ( 45.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-p-efield (42 of 270) done in 449.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx (52 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 4.10 sec) si8_broy_stm.inp -30.92831595126377 OK ( 8.28 sec) si8_broy_wc.inp 1902.3459906037 OK ( 10.02 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 10.22 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 11.51 sec) si8_broy_dav_t300.inp -30.97124289408803 OK ( 11.91 sec) si8_broy_dav_t300_r.inp -31.06536104796907 OK ( 17.32 sec) si8_broy_dav_t5000_r.inp -31.15851464161706 OK ( 13.11 sec) si8_broy_dav_t300_lsd.inp -30.97300207097206 OK ( 17.03 sec) si8_broy_std_md.inp -31.06548770703441 OK ( 16.94 sec) si8_broy_dav_md.inp -31.07283550686677 OK ( 22.16 sec) si8_broy_davsparse_md.inp -31.06607603274008 OK ( 24.45 sec) si8_broy_ch.inp -30.95911274385507 OK ( 17.73 sec) mao_1.inp -34.30168601758717 OK ( 26.52 sec) mao_2.inp -34.30168601758717 OK ( 26.18 sec) mao_3.inp -34.30168601758704 OK ( 29.48 sec) mao_4.inp -16.76483187199725 OK ( 25.09 sec) mao_5.inp -17.15424637321080 OK ( 12.26 sec) local_energy.inp -34.30165995965527 OK ( 10.99 sec) local_stress.inp -31.06560242697189 OK ( 25.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-8 (48 of 270) done in 401.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-2 (53 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650709 OK ( 10.69 sec) si8_kerker.inp -31.15224294859109 OK ( 9.52 sec) si8_pulay.inp -31.16058546019453 OK ( 11.35 sec) si8_broy.inp -31.14863007620925 OK ( 7.48 sec) si8_pulay_md.inp -31.16148751713590 OK ( 26.05 sec) si8_pulay_skip.inp -31.16145405092685 OK ( 11.84 sec) si8_pulay_reduce.inp -31.16058546019399 OK ( 6.78 sec) si8_pulay_restore.inp -31.16058546019464 OK ( 7.38 sec) si8_pulay_inverse.inp -31.16058546019424 OK ( 7.08 sec) si8_pulay_inv_dbcsr.inp -31.16058546019021 OK ( 8.34 sec) si8_pulay_off.inp -33.01431207828379 OK ( 6.03 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986714 OK ( 6.68 sec) si8_pulay_mocubes.inp -31.16058546019438 OK ( 6.73 sec) si7c_kerker_test4.inp -32.89092890929136 OK ( 7.30 sec) si7c_kerker_test4_nopmix.inp -32.96309487122823 OK ( 6.71 sec) si7c_pulay_gapw.inp -32.83710556026521 OK ( 9.57 sec) si7c_broy_gapw.inp -32.76991775845822 OK ( 16.77 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208403 OK ( 14.35 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738997 OK ( 4.04 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873946 OK ( 12.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-5 (51 of 270) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-7-1 (54 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379978 OK ( 3.08 sec) H2O-sl.inp -16.68704759379972 OK ( 3.14 sec) H2O-lsd-c.inp -16.68704759379979 OK ( 3.90 sec) H2O-lsd-sl.inp -16.68704759379971 OK ( 4.68 sec) H2O-lsd-c_ic.inp -16.68704759379978 OK ( 3.61 sec) H2O-lsd-sl_ic.inp -16.68704759379971 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-2 (53 of 270) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mom-2 (55 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328615 OK ( 4.73 sec) H2O_pao_exp.inp -17.202700832967746 OK ( 29.29 sec) H2O_pao_fock.inp -17.202700809208132 OK ( 81.76 sec) H2O_pao_rotinv.inp -17.202692125257631 OK ( 182.67 sec) H2O_pao_eq_prim.inp -17.202700829854244 OK ( 3.55 sec) H2O_pao_gth.inp -17.202684748188645 OK ( 85.44 sec) H2O_pao_exp_cluster.inp -17.202700830166627 OK ( 5.79 sec) H2O_pao_exp_cluster_sp.inp -17.202700103332905 OK ( 4.18 sec) H2O_pao_exp_sp.inp -17.202701336532733 OK ( 5.37 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 72.47 sec) H2O_pao_exp_hybrid.inp -17.202700830086567 OK ( 25.05 sec) H2O_pao_fock_hybrid.inp -17.202700806800955 OK ( 54.37 sec) H2O_pao_rotinv_hybrid.inp -17.202694077855654 OK ( 88.66 sec) H2O_pao_gth_hybrid.inp -17.202681595947031 OK ( 18.45 sec) H2O_ref2.inp -17.202822380855984 OK ( 6.78 sec) H2O_pao_rotinv_restart.inp -17.202811345553144 OK ( 7.61 sec) H2O_pao_check_grad.inp - OK ( 60.39 sec) H2O_pao_mixing.inp -17.204697953018215 OK ( 28.45 sec) H2O_pao_minimal.inp -17.140031230471124 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-2 (39 of 270) done in 827.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw (56 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886802 OK ( 4.42 sec) H2O-6.inp -17.14603641519601 OK ( 2.19 sec) H2-geo-1.inp -0.58531808518490 OK ( 2.33 sec) H2-geo-2.inp -1.12365243716355 OK ( 5.66 sec) H2-geo-3.inp -1.12364549811056 OK ( 5.15 sec) H2-geo-4.inp -1.09108573600830 OK ( 12.24 sec) H2-geo-5.inp -1.15154865140325 OK ( 17.05 sec) Cu.inp -64.51883502594872 OK ( 8.08 sec) H2O-debug-1.inp -8.12084591824402 OK ( 12.20 sec) H2O-debug-2.inp -16.00183627257296 OK ( 9.87 sec) H2O-debug-3.inp -15.74262975093200 OK ( 4.97 sec) H2O-debug-4.inp -15.74262975093201 OK ( 3.75 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 8.20 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 15.48 sec) H2O-debug-7.inp -34.01122049555207 OK ( 16.41 sec) C2H4-meta.inp -14.34735860769566 OK ( 6.07 sec) test-pdb.inp -115.77996962551713 OK ( 5.63 sec) H2O+SC.inp - OK ( 10.76 sec) spin_restraint.inp -4.63868802467752 OK ( 12.76 sec) H2O-meta_g.inp -17.16168353866068 OK ( 14.81 sec) H2O-meta_hydro.inp -77.65379785769136 OK ( 17.25 sec) H2O-7.inp -17.14737299451027 OK ( 10.76 sec) H2O_wavelet_free.inp -16.59417144640767 OK ( 3.96 sec) H2O_wavelet_free2.inp -16.58217277110836 OK ( 4.70 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 3.83 sec) NO2-EFG-1.inp 0.2895206349755899E+00 OK ( 3.39 sec) H2O-8.inp -16.99998002341154 OK ( 2.48 sec) H2O-9.inp -17.16151288984326 OK ( 7.81 sec) H.inp -0.40345508311902 OK ( 1.96 sec) basis_none_1.inp -17.10569678759904 OK ( 25.93 sec) basis_none_2.inp -17.11076726695857 OK ( 19.44 sec) cell-1.inp -21.0495583581 OK ( 2.48 sec) cell-2.inp -21.0496558677 OK ( 1.73 sec) He3_multi_ddapc.inp -7.33496694468393 OK ( 5.64 sec) N.inp -9.66927782045864 OK ( 2.49 sec) N_notfixedMM.inp -9.66080047890017 OK ( 1.49 sec) h2o-otdiag.inp -17.09951347030816 OK ( 14.60 sec) h2o-diag.inp -16.10105776251673 OK ( 3.77 sec) h2o-diag-sub.inp -17.10796281427757 OK ( 6.04 sec) h2o-otdiag-lsd.inp -12.43939517338352 OK ( 27.08 sec) H2O-extpot.inp -17.140002715569437 OK ( 8.21 sec) H-extpot.inp 0.367583149161672 OK ( 1.91 sec) H2O-analytic_vee.inp -17.165089831920898 OK ( 8.29 sec) H2O-read_cube.inp -17.165069594403867 OK ( 6.04 sec) 2H2O_meta_welltemp.inp -34.16302155139649 OK ( 7.52 sec) ND3_meta_welltemp.inp -11.80921591725148 OK ( 4.75 sec) H2O-gapw.inp -17.13880431623739 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-4 (47 of 270) done in 550.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rel (57 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154572 OK ( 13.00 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581147 OK ( 13.93 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868142 OK ( 18.18 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290689 OK ( 24.59 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959956 OK ( 25.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mom-2 (55 of 270) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-qps (58 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089187 OK ( 3.13 sec) H2O-hfx-2.inp -75.88215405089187 OK ( 4.59 sec) H2O-hfx-3.inp -75.90339016479507 OK ( 4.18 sec) CH-hfx-md.inp -0.382647034596E+02 OK ( 13.21 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 11.73 sec) H2O_pw.inp -3.7204188635 OK ( 4.13 sec) H2O_pw_a.inp -3.7270114713 OK ( 5.34 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.88 sec) 4H2O-disk.inp -301.75610704460757 OK ( 10.76 sec) 4H2O-mix-disk-ram.inp -301.75610704460655 OK ( 10.99 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460382 OK ( 15.03 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 34.74 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 15.78 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 16.42 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 3.84 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 13.22 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 22.19 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 13.08 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 19.32 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 22.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx (52 of 270) done in 325.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sccs-1 (59 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 16.44 sec) hcn_ts_r.inp 0.0841824025 OK ( 13.71 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 17.48 sec) hcn_ts_fix_e.inp -0.0641024108 OK ( 44.26 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 56.29 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 36.57 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 30.67 sec) hcn_md.inp -16.50121471895404 OK ( 19.66 sec) hcn_meta_coord.inp -16.65113632013810 OK ( 20.61 sec) hcn_meta_chaincoord.inp -16.64019903493708 OK ( 43.74 sec) hcn_meta_chaincoord_kind.inp -16.64019903493713 OK ( 22.88 sec) H2O_meta_pop.inp -17.15519748882801 OK ( 13.79 sec) H2O_meta_langevin.inp -17.16840569737082 OK ( 15.27 sec) Au13ico_mtd.inp -433.32355790138809 OK ( 52.78 sec) Au12_rmsd_AB_mtd.inp -397.79481882165697 OK ( 27.69 sec) Au12_rmsd_A_mtd.inp -397.77606915973485 OK ( 27.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-2-3 (49 of 270) done in 511.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kp-1 (60 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408376 OK ( 11.50 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606793 OK ( 12.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sccs-1 (59 of 270) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kp-3 (61 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rel h2o-1.inp -75.93975427734946 OK ( 7.60 sec) h2o-2.inp -75.93978939364513 OK ( 11.12 sec) h2o-3.inp -75.94409355407687 OK ( 25.73 sec) h2o-4.inp -75.95928404025052 OK ( 26.91 sec) h2o-5.inp -75.51398967279559 OK ( 29.50 sec) Hg_rel.inp -19596.66535603065859 OK ( 33.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rel (57 of 270) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-slab (62 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kp-3 cc1.inp -45.38964266770473 OK ( 47.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kp-3 (61 of 270) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-pseudo (63 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.83 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.72 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.96 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.83 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.77 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.11 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.87 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.22 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.10 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.51 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.41 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.96 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.54 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.01 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.29 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.47 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.01 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.31 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.48 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.26 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.19 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.03 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.61 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.45 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.55 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.94 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.79 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.18 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.34 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.72 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.37 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.74 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.85 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.55 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.25 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.61 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.29 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.90 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.45 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.92 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.46 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.91 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.85 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.08 sec) UO2-4x4x4-core-shell-debug.inp 0.000002387901 OK ( 3.14 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.55 sec) UO2-4x4x4-autofit.inp -948.240950199990948 OK ( 1.48 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.44 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.94 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.48 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.67 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.90 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 1.11 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-7-1 (54 of 270) done in 314.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-scc (64 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564019 OK ( 19.37 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855226 OK ( 21.98 sec) evGW_H2O_PBE.inp -17.052437673869580 OK ( 22.74 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855190673 OK ( 29.38 sec) evGW_OH_PBE.inp -16.414920515645694 OK ( 22.04 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185051321 OK ( 20.13 sec) G0W0_H2O_PBE_periodic.inp -17.144843116440047 OK ( 70.47 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 22.22 sec) evGW_OH_PBE_svd.inp -16.452864482294483 OK ( 21.21 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671514040 OK ( 22.16 sec) scGW0_H2O_PBE.inp -17.118441200805265 OK ( 25.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw (56 of 270) done in 339.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-scc-2 (65 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kp-1 c_1.inp -45.10384660417698 OK ( 11.12 sec) c_2.inp -45.68042106170503 OK ( 23.62 sec) c_3.inp -45.66762356227644 OK ( 19.69 sec) c_4.inp -45.66762356227648 OK ( 20.44 sec) c_5.inp -46.02680478899995 OK ( 6.75 sec) c_6.inp -45.65758013574228 OK ( 8.01 sec) c_gapw.inp -302.06260708591429 OK ( 13.87 sec) c_gapwxc.inp -45.66746891470722 OK ( 11.18 sec) cn_1.inp -49.27303752712611 OK ( 25.02 sec) c_dos.inp -45.65699752126599 OK ( 74.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kp-1 (60 of 270) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-debug (66 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 40.71 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 33.68 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 38.01 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 39.41 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 34.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-slab (62 of 270) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-3 (67 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227767 OK ( 8.51 sec) C-HF-q4-semi.inp 7.4532330876 OK ( 6.78 sec) C-rsPBE-q4-semi.inp 7.3738759813 OK ( 7.67 sec) C-rsPBE-q4-num.inp 7.3738759580 OK ( 2.88 sec) C-rsPBE-q4-num-herm.inp 7.3738759953 OK ( 2.07 sec) H-B3LYP-q1.inp 2.5428633429 OK ( 7.86 sec) O-B97-q6.inp 30.4819187745 OK ( 7.62 sec) O-PBE0-q6.inp 2038.8603881516 OK ( 4.54 sec) O_KG.inp 0.9385716532E-01 OK ( 0.12 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.13 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.36 sec) C_nlcc_3.inp 21.5220716875 OK ( 5.07 sec) C_nlcc_4.inp 1463.2372560416 OK ( 15.93 sec) upf1.inp -5.352864657647 OK ( 0.36 sec) upf2.inp -5.363886120382 OK ( 0.50 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.29 sec) C_basis2.inp -37.728835366125 OK ( 0.12 sec) C_basis3.inp -13.923782735900 OK ( 0.29 sec) C_grb.inp -5.360945665362 OK ( 0.51 sec) C_grb2.inp -5.360945665362 OK ( 0.40 sec) Li_NLCC.inp 0.5527955347 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-pseudo (63 of 270) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot (68 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 2.23 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 1.94 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 2.75 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-debug (66 of 270) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-1 (69 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083556414 OK ( 23.27 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083162788 OK ( 39.81 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 15.43 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 25.14 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 73.83 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257191 OK ( 128.44 sec) O2-triplett-ADMMS.inp -31.21968910739170 OK ( 15.54 sec) H2O-ADMMS-OPTX.inp -16.85655784132823 OK ( 9.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-qps (58 of 270) done in 360.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-2-1 (70 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 7.84 sec) base2.inp -4.08611630192435 OK ( 27.65 sec) base3.inp -4.08519715577319 OK ( 11.83 sec) str1.inp -4.08612900850098 OK ( 7.91 sec) str2.inp -32.67544573650540 OK ( 37.03 sec) str3.inp -4.08521550626912 OK ( 33.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-scc-2 (65 of 270) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rtp-3 (71 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672486 OK ( 31.55 sec) H2plus2_implicit_md.inp -0.480570779548552 OK ( 15.11 sec) Hplus_dbl_cstr_md.inp -0.240556884153795 OK ( 12.21 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 17.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-2-1 (70 of 270) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-vdw-corr-3 (72 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 1.91 sec) ch2o-2.inp -5.75087368892707 OK ( 1.93 sec) ch2o-3.inp -5.75463060809440 OK ( 4.92 sec) H+.inp 0.23499952945092 OK ( 0.87 sec) ch2o-4.inp -5.75087369849483 OK ( 7.68 sec) ch2o-5.inp -5.75463063389102 OK ( 14.48 sec) ch2o.inp -5.75087391751536 OK ( 2.19 sec) ch2o-r.inp -5.75087391754637 OK ( 2.02 sec) ch2o-p.inp -5.75087391754637 OK ( 1.24 sec) co.inp -5.04980895105760 OK ( 1.14 sec) h2o-1.inp -130.55701160134808 OK ( 3.63 sec) h2o-2.inp -130.54671457543000 OK ( 2.94 sec) h2o-3.inp -130.53135445145830 OK ( 4.53 sec) h2o-4.inp -130.55701202522695 OK ( 3.65 sec) h2o.inp -130.41378131485655 OK ( 1.70 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 7.45 sec) ch2o-ot1.inp -5.75817760657272 OK ( 3.23 sec) ch2o-ot2.inp -5.60300975790435 OK ( 2.88 sec) ch2o-ot3.inp -5.74238713882778 OK ( 2.64 sec) ch2o-ot4.inp -5.71482283252281 OK ( 2.97 sec) ch2o-ot6.inp -5.72519022607777 OK ( 2.84 sec) h2o-5.inp -130.55701160134805 OK ( 3.72 sec) test-lsd.inp -5.75878702495202 OK ( 4.18 sec) fa_atprop.inp -5.75463073188988 OK ( 2.04 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.98 sec) h2o_atprop.inp -130.55609411129302 OK ( 7.33 sec) h2o_md.inp -130.43511524968503 OK ( 5.27 sec) h2o_emd.inp -4.06522754234820 OK ( 6.86 sec) h2o_rtp.inp -4.06552855730938 OK ( 4.46 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 13.81 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 6.61 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 7.22 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.75 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.10 sec) h2o_disp3.inp -130.76542984866691 OK ( 5.93 sec) h2o-6.inp -131.25337252595810 OK ( 8.48 sec) h2o-7.inp -131.26536755467669 OK ( 11.26 sec) h2o-atprop1.inp -130.77763634728424 OK ( 7.77 sec) h2o-atprop2.inp -131.68099550861837 OK ( 7.81 sec) h2o-atprop3.inp -131.33465894123017 OK ( 5.53 sec) c_kp1.inp -13.76936383448731 OK ( 10.40 sec) c_kp2.inp -13.76786043591555 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-scc (64 of 270) done in 351.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-opt (73 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395038 OK ( 1.65 sec) NO2_lsd.inp -41.80953286582681 OK ( 5.14 sec) Ar-2.inp -21.04944231395038 OK ( 1.59 sec) Ar-3.inp -21.04610871679218 OK ( 1.74 sec) H2O_tddfpt.inp - OK ( 16.86 sec) H2O-tddfpt-saop.inp -17.25120086999110 OK ( 23.84 sec) Ar-4.inp -21.02354170107166 OK ( 2.64 sec) Ar-5.inp -20.99356122927981 OK ( 1.45 sec) pyridine.inp -57.88808976772960 OK ( 4.22 sec) Ar-12.inp -20.98454527375589 OK ( 1.23 sec) Ar-6.inp -63.10192148105105 OK ( 1.79 sec) Ar-7.inp -63.10192148105125 OK ( 1.54 sec) Ar-8.inp -63.10192148105125 OK ( 1.42 sec) Ar-9.inp -63.29915444324046 OK ( 2.00 sec) Ar-10.inp -63.29916456439263 OK ( 1.79 sec) Ar-11.inp -63.29916456439262 OK ( 1.65 sec) Ar-13.inp -21.19887770475323 OK ( 2.25 sec) K2.inp -0.37652979317666 OK ( 2.77 sec) H2.inp -1.06345574964566 OK ( 1.38 sec) H2O-geoopt.inp -17.15265559026886 OK ( 3.20 sec) H2O-fixed.inp -17.15247383327695 OK ( 3.24 sec) h2o_dip_berry.inp 2.91646301 OK ( 4.25 sec) h2o_dip_iso.inp 2.88539751 OK ( 3.89 sec) H2-inpp.inp - OK ( 1.77 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 2.09 sec) core_pp_1.inp -17.06757316686468 OK ( 1.49 sec) core_pp_2.inp -16.52445511182570 OK ( 2.53 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 1.04 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.84 sec) Ar-fine-1.inp -21.10344502369167 OK ( 1.33 sec) H2O-none.inp -17.64549062000245 OK ( 1.54 sec) H2O-noheader.inp -17.64549062000245 OK ( 1.45 sec) h4.t1.inp -2.09271001057910 OK ( 0.99 sec) h4.t2.inp -1.16908577343932 OK ( 1.48 sec) h4.t3.inp -2.02728809228925 OK ( 1.54 sec) h4.t4.inp 2.20545334174378 OK ( 0.99 sec) h4.t5.inp -2.09271001057910 OK ( 1.28 sec) h2.t1.inp -1.13667556232086 OK ( 7.45 sec) h2.t2.inp -1.13667556232086 OK ( 7.83 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 24.05 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.94 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 2.48 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 3.03 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 3.00 sec) Ne_debug.inp -34.33457110264358 OK ( 6.12 sec) ghost_md.inp 0.00000000000000 OK ( 1.95 sec) hf.inp -19.51410572366586 OK ( 6.94 sec) He_PBE.inp -1.14398524502662 OK ( 2.92 sec) h2q.inp -0.76162210587786 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-1 (69 of 270) done in 329.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-block (74 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903385 OK ( 10.38 sec) argon06.inp -85.18920856558557 OK ( 6.46 sec) argon07.inp -85.02497817793929 OK ( 10.61 sec) argon08.inp -85.02306261372516 OK ( 10.59 sec) argon09.inp -85.02787775598836 OK ( 7.96 sec) argon10.inp -85.02786470427139 OK ( 7.76 sec) argon11.inp -84.67837136855206 OK ( 10.62 sec) argon12.inp -84.67843111945044 OK ( 13.51 sec) argon13.inp -84.81673425599620 OK ( 13.29 sec) argon14.inp -84.69943317947234 OK ( 4.18 sec) argon-beef.inp -42.46387625350560 OK ( 22.18 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.95 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.61 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.42 sec) dftd3bj_t4.inp -84.2983390350 OK ( 7.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-vdw-corr-3 (72 of 270) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ls-rtp (75 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.78 sec) H+.TI.inp 0.01842623370778 OK ( 0.71 sec) He2H-.inp -0.64219584509867 OK ( 0.73 sec) H+-bloechl.inp 0.01842328533401 OK ( 0.60 sec) He2H-bloechl-md.inp -0.53855807719249 OK ( 0.97 sec) He2H-bloechl.inp -0.33998448719725 OK ( 0.59 sec) H2O-bloechl.inp -17.15579833529067 OK ( 3.74 sec) H2O-bloechl-Spl.inp -17.15578542650818 OK ( 4.25 sec) H2O-bloechl-restraint.inp -17.14839328266605 OK ( 4.69 sec) CN.inp 0.751382 OK ( 2.78 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 4.54 sec) 2H2O_bsse.inp -0.000221 OK ( 5.04 sec) 2H2O_bsse_r.inp -0.000221 OK ( 5.33 sec) 3H2O_bsse.inp -1.271011 OK ( 8.98 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 8.69 sec) OH-H2O-bsse.inp -0.112213 OK ( 25.01 sec) H2O-langevin-1.inp -17.14549194468278 OK ( 3.69 sec) H2O-langevin-2.inp -17.14566019286769 OK ( 3.19 sec) H2O-ref-1.inp -17.14023455320289 OK ( 3.26 sec) H2O-ref-2.inp -17.14023455845743 OK ( 2.99 sec) H2O-ata.inp -17.14619635741157 OK ( 3.46 sec) CN-lowdin.inp 1.000000 OK ( 3.53 sec) H-ROKS.inp -0.47437344093798 OK ( 2.21 sec) N-ROKS.inp -9.72861898224376 OK ( 2.28 sec) O2-ROKS.inp -31.86289250218332 OK ( 7.44 sec) H+solv1.inp -0.10460403923649 OK ( 2.45 sec) H2O-solv.inp -14.76967241543187 OK ( 6.00 sec) H2O-solv2.inp -14.76967241543186 OK ( 6.26 sec) H2O-xc_none.inp -13.34544293762799 OK ( 3.64 sec) dynamics.inp -15.53408184299862 OK ( 3.75 sec) CH3OH.inp - OK ( 7.21 sec) rsgrid-dist-2.inp -17.15330028606830 OK ( 3.87 sec) rsgrid-dist-3.inp -16.47649111001146 OK ( 12.27 sec) dynamics-2.inp -17.19699427513596 OK ( 5.32 sec) ghost_overlap.inp -17.10554013359483 OK ( 3.85 sec) ghost_overlap_vdw.inp -17.10561530430206 OK ( 3.46 sec) NO2-mulliken.inp 1.000000 OK ( 7.40 sec) NO2-lowdin.inp 1.000000 OK ( 8.15 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 4.90 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242807 OK ( 10.20 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577838 OK ( 45.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-3 (67 of 270) done in 365.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/SE/regtest-force-mixing (76 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot C2H4-init.inp -12.67942273926147 OK ( 4.94 sec) C2H4.inp -13.40449179131766 OK ( 11.18 sec) He2_ddapc_constraint.inp -5.12409717641037 OK ( 5.87 sec) He2_ddapc_constraint-2.inp -45.93938221000308 OK ( 5.69 sec) He2_ddapc_constraint-3.inp -6.83736408088745 OK ( 5.50 sec) He2_none.inp -5.14307655580264 OK ( 3.60 sec) He2_none_full_all.inp -5.14633419448989 OK ( 5.95 sec) He2_none_full_single.inp -5.14635296460501 OK ( 5.94 sec) He2_none_full_inverse.inp -5.14635321476295 OK ( 5.23 sec) He2_lumos.inp - OK ( 20.21 sec) H2O-geo-ot-evals.inp -16.79779859561354 OK ( 5.57 sec) H2O-geo-ot-mols.inp -33.56384349082651 OK ( 8.94 sec) H2O-geo-ot-pdos.inp -17.11010057083350 OK ( 12.38 sec) H2O-geo-pdos.inp -17.11090886162139 OK ( 7.35 sec) H2O-geo-pdos_comp.inp -17.11090886166294 OK ( 18.78 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 25.61 sec) H2O-geo-pdos_comp_list.inp -17.11090886166300 OK ( 18.28 sec) H2O-geo-ot-lumo-all.inp -17.08951226957509 OK ( 21.11 sec) sic_ddapc_rt.inp -13.49756236388402 OK ( 12.17 sec) He2_ddapc_constraint-4.inp -5.11306984458356 OK ( 11.31 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 25.12 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115972 OK ( 11.08 sec) sic_energy.inp -16.68885651353141 OK ( 6.12 sec) C2H4-elf.inp -13.40989428421631 OK ( 7.88 sec) He_a_xyz.inp -2.79892971636484 OK ( 1.63 sec) He_a_xz.inp -2.79892418663802 OK ( 1.61 sec) He_a_yz.inp -2.79892418663802 OK ( 1.77 sec) He_a_xy.inp -2.79892418663802 OK ( 1.48 sec) He_a_x.inp -2.79892988624923 OK ( 1.52 sec) He_a_y.inp -2.79892988624923 OK ( 1.33 sec) He_a_z.inp -2.79892988624923 OK ( 1.44 sec) H2O-geo-dos-1.inp -17.11090886164497 OK ( 6.68 sec) H2O-geo-dos-2.inp -17.11090886164502 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot (68 of 270) done in 383.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-xc (77 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 14.88 sec) wfn_mix_1.inp -16.04727679179564 OK ( 10.19 sec) wfn_mix_2.inp -17.19408422718477 OK ( 22.16 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 22.77 sec) wfn_mix_loc-1.inp -16.86459883778620 OK ( 11.98 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 23.98 sec) wfn_mix_loc_mark-1.inp -16.75084004876614 OK ( 8.83 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 36.19 sec) H2O-delta-01.inp -16.81088193411483 OK ( 31.04 sec) H2O-delta-02.inp -17.17819891050897 OK ( 13.61 sec) H2O-delta-03.inp -16.81088185881684 OK ( 23.75 sec) H2O-delta-04.inp -17.17819854564583 OK ( 12.58 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 23.96 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 8.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rtp-3 (71 of 270) done in 305.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-wfn-fitting (78 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418981 OK ( 10.64 sec) H2-block-02.inp -5.92585104418981 OK ( 9.99 sec) H2-block-03.inp -5.92585104418981 OK ( 10.35 sec) H2-block-04.inp -5.92585104418981 OK ( 10.96 sec) H2-block-05.inp -6.05772455352328 OK ( 3.36 sec) H2-block-06.inp -5.79943194410652 OK ( 13.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-block (74 of 270) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt (79 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 51.63 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 15.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/SE/regtest-force-mixing (76 of 270) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt-stda (80 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.90 sec) geo_opt_cg_2pnt.inp -35.282422123859646 OK ( 1.04 sec) geo_opt_cg_fit.inp -35.282422125840114 OK ( 4.86 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 2.08 sec) geo_opt_lbfgs.inp -35.282422125160892 OK ( 1.03 sec) cell_opt_direct_bfgs.inp -35.644084205321633 OK ( 2.79 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340718 OK ( 4.79 sec) cell_opt_direct_cg_gold.inp -35.644084195146689 OK ( 6.20 sec) cell_opt_direct_lbfgs.inp -35.644084204238197 OK ( 1.72 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653543 OK ( 4.62 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084166211265 OK ( 2.71 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939677 OK ( 8.12 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204614053 OK ( 6.48 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084171412324 OK ( 1.53 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.34 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241951 OK ( 0.59 sec) cs_geo_opt_cg_fit.inp -34.165775838192253 OK ( 2.56 sec) cs_geo_opt_cg_gold.inp -34.165775835825670 OK ( 1.19 sec) cs_geo_opt_lbfgs.inp -34.165775670048298 OK ( 0.51 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233512 OK ( 1.22 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.81 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391381 OK ( 3.62 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.61 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 2.25 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395720321987 OK ( 2.13 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859428293 OK ( 3.00 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864076755 OK ( 1.62 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395778818974 OK ( 1.02 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266270 OK ( 0.73 sec) cell_sym_cubic.inp -129.122479135007040 OK ( 1.92 sec) cell_sym_hexagonal.inp -129.052065332220309 OK ( 2.71 sec) cell_sym_monoclinic.inp -129.286370338910046 OK ( 2.67 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702934511 OK ( 2.44 sec) cell_sym_none.inp -129.286370326370417 OK ( 3.50 sec) cell_sym_orthorhombic.inp -129.286369453703884 OK ( 2.22 sec) cell_sym_rhombohedral.inp -129.034371050830146 OK ( 2.40 sec) cell_sym_tetragonal_ab.inp -129.236924334370940 OK ( 2.51 sec) cell_sym_tetragonal_ac.inp -129.221951263992452 OK ( 3.21 sec) cell_sym_tetragonal_bc.inp -129.123186086818379 OK ( 2.88 sec) cell_sym_tetragonal.inp -129.236924335143044 OK ( 2.25 sec) cell_sym_triclinic.inp -129.286370294263008 OK ( 3.62 sec) cell_opt_constraint_none.inp -1210.562919201253635 OK ( 1.71 sec) cell_opt_constraint_xy.inp -1210.460826328634084 OK ( 1.62 sec) cell_opt_constraint_z.inp -1210.524637046941962 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-opt (73 of 270) done in 235.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-libxc (81 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.04 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 ( 0.05 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.04 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.05 sec) 1H2_PBE.inp -1.15888443195051 OK ( 10.72 sec) 3H2_PBE.inp -0.79527067237614 OK ( 20.87 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 14.53 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 21.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-xc (77 of 270) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-2-2 (82 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055958 OK ( 12.94 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 8.82 sec) H2O-ls-emd-ngs.inp -17.02550719537807 OK ( 6.44 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 3.96 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 7.53 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 3.71 sec) H2O-ls-emd-scf-restart.inp -17.08906866055958 OK ( 3.79 sec) H2O-ls-emd-mcweeny.inp -17.08906866055969 OK ( 8.78 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336625 OK ( 3.60 sec) emd-KG.inp -18.11820168769542 OK ( 4.51 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 6.15 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 4.21 sec) H2O-ls-emd-mixing.inp -17.08894042536561 OK ( 20.47 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816872 OK ( 35.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ls-rtp (75 of 270) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-1 (83 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 5.04 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 4.74 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 10.84 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 9.13 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 6.15 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 5.21 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 10.46 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 5.49 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 5.32 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 9.27 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 10.79 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 8.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt (79 of 270) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-6-2 (84 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071332 OK ( 15.63 sec) CH3-PBE0.inp -7.36936246287980 OK ( 16.48 sec) CH3-PBE0_TC.inp -7.35880126707158 OK ( 23.95 sec) CH4-HSE06.inp -8.07752172778863 OK ( 13.32 sec) CH4-HSE06_2.inp -8.07752172778862 OK ( 12.94 sec) CH4-HSE06_TC_2.inp -8.07752172778862 OK ( 15.96 sec) CH4-rsLDA.inp -8.07876568953406 OK ( 13.12 sec) CH4-PBE0.inp -8.07859057522831 OK ( 13.97 sec) CH4-PBE0_TC.inp -8.06493647354378 OK ( 18.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-wfn-fitting (78 of 270) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-12 (85 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887050 OK ( 35.42 sec) H2O_mixed_periodic_planar.inp -17.23057683721698 OK ( 41.05 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192010 OK ( 20.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-2-2 (82 of 270) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lvlshift (86 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 8.76 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 8.78 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272432 OK ( 9.12 sec) si8_noort_broy_wc_direct_ene.inp 555.1771778677 OK ( 9.47 sec) si8_lsd_broy_stm.inp -30.92831595126384 OK ( 10.02 sec) si8_lsd_broy_wc_ene.inp 1440.4655687535 OK ( 8.57 sec) si8_lsd_broy_wc.inp 2032.3788458875 OK ( 9.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-6-2 (84 of 270) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-plus_u (87 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 18.40 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 33.30 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 15.22 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 2.93 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 3.10 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 8.98 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 17.30 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 9.44 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 11.07 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 10.43 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 8.63 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 10.51 sec) water_xTB.inp 0.185374E+00 OK ( 11.83 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 13.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-tddfpt-stda (80 of 270) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-1-3 (88 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581156 OK ( 5.41 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470410 OK ( 18.83 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 15.54 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474721 OK ( 38.43 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581155 OK ( 3.72 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074744 OK ( 11.66 sec) H2O-hybrid-cam-lda0.inp -76.47215215214956 OK ( 4.26 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 26.00 sec) H2O-tpssx_libxc.inp -33.88300963208438 OK ( 6.30 sec) diamond_br89_libxc_uks.inp -11.06630465114333 OK ( 14.38 sec) diamond_br89_libxc.inp -11.06581270880643 OK ( 10.91 sec) H2O-tpss_lsd.inp -34.34060245665844 OK ( 15.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-libxc (81 of 270) done in 209.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-4 (89 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 10.84 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.61 sec) c2h2-gpw-off.inp -12.47387109223786 OK ( 9.51 sec) c2h2-gpw-off.inp 0.261219 OK ( 11.35 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 11.61 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 11.44 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 10.78 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lvlshift (86 of 270) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-1 (90 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012311 OK ( 12.36 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 11.92 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 4.28 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 13.88 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132455 OK ( 19.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-1-3 (88 of 270) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw-ic-model (91 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 17.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw-ic-model (91 of 270) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-md (92 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314700 OK ( 0.97 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 11.21 sec) H2O-qmmm-gauss-2.inp -16.86188849952112 OK ( 2.52 sec) H2O-qmmm-gauss-3.inp -16.83342020737278 OK ( 2.66 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 5.25 sec) H2O-qmmm-gauss-5.inp -16.86188849952107 OK ( 2.80 sec) H2O-qmmm-gauss-6.inp -16.78375982393609 OK ( 5.97 sec) H2O-qmmm-gauss-7.inp -16.89896479548630 OK ( 4.75 sec) H2O-qmmm-gauss-8.inp -16.87501328403020 OK ( 2.65 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 5.45 sec) H2O-qmmm-gauss-10.inp -16.76034008277715 OK ( 1.92 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 4.66 sec) H2O-qmmm-gauss-12.inp -16.85836829399486 OK ( 2.89 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 3.50 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 6.02 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 8.47 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 2.52 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 5.28 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 6.46 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 13.74 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 11.58 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 36.15 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357936 OK ( 41.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-1 (83 of 270) done in 262.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-1 (93 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.52 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.18 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.65 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 1.05 sec) water_massive.inp -0.643671130284E+01 OK ( 1.18 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.63 sec) acn-3.inp - OK ( 1.38 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.50 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.69 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.91 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.62 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.54 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.41 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.81 sec) test_pair.inp -0.138093943980071 OK ( 0.09 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 ( 0.86 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.60 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.44 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.62 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 1.13 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.49 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.38 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.35 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.43 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.30 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.20 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.19 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.04 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.91 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.08 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.68 sec) interface.inp -0.582242994901E+00 OK ( 0.30 sec) interface-2.inp - OK ( 0.50 sec) mfi_geo.inp 0.1229559807 OK ( 0.56 sec) mfi_geo2.inp 0.0119785072 OK ( 1.15 sec) mfi_geo3.inp 0.0000039863 OK ( 1.22 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.64 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.70 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.66 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.61 sec) argon_opt_cell.inp -0.1961397905 OK ( 8.11 sec) argon_opt_cell_ks.inp -0.1951755535 OK ( 6.73 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.92 sec) Si_tersoff.inp -4.9278652447 OK ( 1.93 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.57 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.87 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.19 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.03 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-12 (85 of 270) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-mp2 (94 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 8.44 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826020 OK ( 7.83 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542261 OK ( 7.41 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826020 OK ( 7.27 sec) MD-1.inp -8.09070010111087 OK ( 26.05 sec) MD-2_OT.inp -8.08815690728745 OK ( 23.26 sec) MD-2_no_OT.inp -8.08817594713600 OK ( 22.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-4 (89 of 270) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-2 (95 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 6.94 sec) H2O-rks-otcg.inp 0.00810424620389 OK ( 8.53 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 8.11 sec) H2O-uks-otcg.inp 0.00708256745315 OK ( 16.40 sec) H2O-rks-diag-mulliken.inp 0.04016461164773 OK ( 7.93 sec) H2O-rks-otcg-mulliken.inp 0.04016161484149 OK ( 10.94 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 7.49 sec) H2O-uks-otcg-mulliken.inp 0.04340807277068 OK ( 9.47 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 4.60 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 5.89 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 7.18 sec) H2O-uks-otcg-lowdin.inp 0.03279099851239 OK ( 9.82 sec) H2O-rks-u_ramping.inp 0.04016157909493 OK ( 11.69 sec) H2O-uks-u_ramping.inp 0.04016672558947 OK ( 20.64 sec) H2O-rks-u_ramping_reset.inp 0.04016030369070 OK ( 15.53 sec) H2O-uks-u_ramping_reset.inp 0.04016518518801 OK ( 23.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-plus_u (87 of 270) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nonortho (96 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207360227 OK ( 22.27 sec) almo-md-full-x-then-scf.inp -136.986095054992717 OK ( 29.06 sec) almo-md-no-aspc.inp -136.473484272127820 OK ( 13.33 sec) xalmo-scf-md.inp -136.705599283541147 OK ( 19.82 sec) almo-md.inp -136.622582484209659 OK ( 13.92 sec) almo-md-wannier.inp -136.473478973446731 OK ( 12.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-md (92 of 270) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-4 (97 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877230 OK ( 12.93 sec) RI_MP2_H2O_MME.inp -17.054236987687048 OK ( 9.35 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839896 OK ( 14.29 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 11.15 sec) opt_basis_O_ext_init.inp -0.09704622640789 OK ( 11.09 sec) opt_basis_O_auto_gen.inp -0.09700205017043 OK ( 12.89 sec) opt_basis_O_num_func.inp -0.09706585564223 OK ( 11.44 sec) RI_MP2_CH3_auto.inp -7.283986189880473 OK ( 16.53 sec) RI_MP2_H2O_svd.inp -17.049450979836433 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-mp2 (94 of 270) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/SE/regtest (98 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nonortho graphite.inp -0.195249325140E+02 OK ( 3.69 sec) graphite2.inp -0.197272966927E+02 OK ( 4.54 sec) graphite3.inp -0.195249325149E+02 OK ( 4.10 sec) graphite-stm.inp - OK ( 21.58 sec) graphite-lumo.inp -15.517030 OK ( 6.70 sec) graph_b111.inp 2.15956187930E+01 OK ( 17.24 sec) graph_b111_gapw.inp 1.70660769662E+01 OK ( 20.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nonortho (96 of 270) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-7-2 (99 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916494 OK ( 2.10 sec) H2_pao_exp.inp -1.160920889695269 OK ( 40.99 sec) H2_pao_fock.inp -1.160920879110443 OK ( 36.56 sec) H2_pao_rotinv.inp -1.160920882475631 OK ( 7.10 sec) H2_pao_gth.inp -1.160920853934046 OK ( 24.24 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 20.58 sec) H2_pao_exp_checkgrad.inp - OK ( 9.91 sec) H2_pao_fock_checkgrad.inp - OK ( 11.04 sec) H2_pao_rotinv_checkgrad.inp - OK ( 7.89 sec) H2_pao_gth_checkgrad.inp - OK ( 20.34 sec) H2_pao_fock_checkforces.inp - OK ( 12.77 sec) H2_pao_rotinv_checkforces.inp - OK ( 7.03 sec) H2O_hybrid_ML.inp -17.187378917458826 OK ( 8.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-1 (93 of 270) done in 251.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-uks-1 (100 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-1 Ac.inp -24338.791030113964 OK ( 0.09 sec) Ag.inp -5315.691187428827 OK ( 0.39 sec) Al.inp -242.815232497785 OK ( 0.26 sec) Am.inp -30427.792798441762 OK ( 0.43 sec) Ar.inp -526.694446799818 OK ( 0.23 sec) As.inp -2260.822276847673 OK ( 0.38 sec) At.inp -21838.167125322685 OK ( 0.10 sec) Au.inp -19017.203789898162 OK ( 0.18 sec) Ba.inp -8135.267022793053 OK ( 0.15 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252420 OK ( 0.53 sec) B.inp -24.642996122822 OK ( 0.23 sec) Bk.inp -29092.102935137118 OK ( 0.22 sec) Br.inp -2573.230344502085 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522536 OK ( 0.04 sec) Ce.inp -7580.953295739583 OK ( 0.21 sec) Cf.inp -32945.088998310552 OK ( 0.15 sec) C.inp -37.800453482379 OK ( 0.24 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504855044 OK ( 0.11 sec) Co.inp -1380.064008932947 OK ( 0.23 sec) Cr.inp -1048.280115347608 OK ( 0.20 sec) Cs.inp -7783.852858866961 OK ( 0.38 sec) Cu.inp -1660.947580362260 OK ( 0.46 sec) Dy.inp -12424.359254432278 OK ( 0.30 sec) Er.inp -13365.376348109587 OK ( 0.27 sec) Es.inp -28975.418149043027 OK ( 0.04 sec) Eu.inp -11038.900942216111 OK ( 0.34 sec) Fe.inp -1269.185907354047 OK ( 0.08 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344670 OK ( 0.24 sec) Fr.inp -24256.533496930067 OK ( 0.24 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791551 OK ( 0.19 sec) Ge.inp -2076.605271023541 OK ( 0.46 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084752 OK ( 0.14 sec) Hg.inp -18489.969415112180 OK ( 0.54 sec) H.inp -0.457648648451 OK ( 0.05 sec) Ho.inp -12061.463640656410 OK ( 0.26 sec) I.inp -6277.337937891373 OK ( 0.04 sec) In.inp -5742.002592064516 OK ( 0.39 sec) Ir.inp -16809.392853649304 OK ( 0.39 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503371 OK ( 0.09 sec) La.inp -8907.178393448137 OK ( 0.11 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558718 OK ( 0.15 sec) Lu.inp -13847.754838320045 OK ( 0.10 sec) Md.inp -32034.920390459109 OK ( 0.17 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992360 OK ( 0.22 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.61 sec) Nb.inp -3788.706944734587 OK ( 0.25 sec) Nd.inp -9285.360557295482 OK ( 0.50 sec) Ne.inp -128.741292431383 OK ( 0.46 sec) Ni.inp -1507.584369129005 OK ( 0.37 sec) N.inp -54.324392743876 OK ( 0.14 sec) No.inp -32781.062987846941 OK ( 0.14 sec) Np.inp -26324.227023421852 OK ( 0.15 sec) O.inp -74.916452218172 OK ( 0.11 sec) Os.inp -16293.593739778889 OK ( 0.20 sec) Pa.inp -25009.637645804240 OK ( 0.20 sec) Pb.inp -19523.620036653560 OK ( 0.36 sec) Pd.inp -4937.941493761919 OK ( 0.34 sec) P.inp -341.025422074613 OK ( 0.66 sec) Pm.inp -9651.249736044903 OK ( 0.24 sec) Po.inp -20670.502303047495 OK ( 0.24 sec) Pr.inp -8895.969300207926 OK ( 0.18 sec) Pt.inp -16995.855824396454 OK ( 0.19 sec) Pu.inp -27028.459891878862 OK ( 0.40 sec) Ra.inp -14723.104398983769 OK ( 0.09 sec) Rb.inp -2936.319637163684 OK ( 0.34 sec) Re.inp -15779.783125021477 OK ( 0.10 sec) Rh.inp -4682.991529519682 OK ( 0.11 sec) Rn.inp -21819.776384259410 OK ( 0.54 sec) Ru.inp -4438.882360361487 OK ( 0.23 sec) Sb.inp -6310.230407621440 OK ( 0.23 sec) Sc.inp -758.665287388328 OK ( 0.20 sec) Se.inp -2401.120959563847 OK ( 0.28 sec) Si.inp -289.360567005379 OK ( 0.26 sec) S.inp -398.093297681921 OK ( 0.23 sec) Sm.inp -10038.122558654832 OK ( 0.39 sec) Sn.inp -6019.814831869660 OK ( 0.22 sec) Sr.inp -3129.388218546493 OK ( 0.19 sec) Ta.inp -14795.474901677382 OK ( 0.24 sec) Tb.inp -11229.649115708406 OK ( 0.22 sec) Tc.inp -4206.714144398874 OK ( 0.16 sec) Te.inp -6614.277191170426 OK ( 0.34 sec) Th.inp -24362.665311390003 OK ( 0.35 sec) Ti.inp -849.069869775765 OK ( 0.29 sec) Tl.inp -18964.980392422647 OK ( 0.17 sec) Tm.inp -12943.673231341261 OK ( 0.41 sec) U.inp -25598.130377186077 OK ( 0.62 sec) V.inp -941.660675122607 OK ( 0.09 sec) W.inp -15283.018032218426 OK ( 0.29 sec) Xe.inp -5307.534782330834 OK ( 0.20 sec) Yb.inp -13395.794054369191 OK ( 0.16 sec) Y.inp -3333.557345854187 OK ( 0.12 sec) Zn.inp -1699.535304184783 OK ( 0.08 sec) Zr.inp -3536.662607697573 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-1 (90 of 270) done in 356.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-periodic (101 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560534 OK ( 10.02 sec) almo-no-deloc.inp -137.557304847837145 OK ( 7.77 sec) s-almo-no-deloc.inp -376.100830281439130 OK ( 21.30 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340268 OK ( 19.61 sec) FH-chain.inp -98.108319996507944 OK ( 12.06 sec) ion-pair.inp -115.006279639491879 OK ( 49.34 sec) LiF.inp -127.539319485678561 OK ( 29.40 sec) zero-electron-frag.inp -98.728605260075355 OK ( 23.28 sec) matrix-iterate.inp -127.379124535160557 OK ( 55.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-2 (95 of 270) done in 258.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-4 (102 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 3.70 sec) mol.inp -0.713831957463E+02 OK ( 16.03 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.64 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.49 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.91 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.69 sec) water_3_fdbg.inp -348.94150458005100 OK ( 7.78 sec) water_3_fdbg_inv.inp -352.12828908277055 OK ( 6.35 sec) water_3_full.inp -12.8190719912 OK ( 2.31 sec) water_3_full_num.inp -12.8190719693 OK ( 4.95 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 32.45 sec) water_3_walls.inp -0.127764135533E+02 OK ( 39.60 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 27.59 sec) zwitt.inp -0.336338875788E+02 OK ( 23.55 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 6.26 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.98 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.43 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/SE/regtest (98 of 270) done in 257.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw (103 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.33 sec) CH4-PBE0_TC.inp -7.94392207394992 OK ( 8.46 sec) CH3-PBE0_TC.inp -7.34351803811811 OK ( 13.56 sec) CH3-PBE0_TC_LRC.inp -7.35848767039032 OK ( 14.38 sec) CH4-PBE0_TC_LRC.inp -7.96099821193443 OK ( 9.10 sec) farming-1.inp - OK ( 11.70 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853668 OK ( 3.40 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 7.46 sec) wB97X-V.inp -1.11098988553848 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-4 (102 of 270) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-6 (104 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-4 CO.inp -111.98853660284631 OK ( 2.46 sec) CO_xastpxfh.inp -92.34078808077689 OK ( 12.40 sec) CO_xastpxfh_locall.inp -92.76703520816108 OK ( 12.35 sec) CO_xastpxfh_150Ry.inp -92.84739365620275 OK ( 13.93 sec) CO_xastpxfh_pdos.inp -92.34078808085663 OK ( 19.02 sec) H2O_gpw.inp -17.10774257570935 OK ( 9.23 sec) Ne-BP.inp -128.04346037104088 OK ( 1.69 sec) H2O_gpw_full_gapw.inp -17.10774257570933 OK ( 14.45 sec) H2O_Onopaw.inp -17.10774257570889 OK ( 8.62 sec) H2O_allnopaw.inp -16.14000416635832 OK ( 147.56 sec) H2O_Hnopaw_pp.inp -14.67461500143220 OK ( 4.98 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.75 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.67 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.43 sec) H2O_Onopaw_gop.inp -17.10699808931184 OK ( 7.06 sec) Fe.inp -1169.32261586005143 OK ( 3.94 sec) H2O_constant_extpot_GAPW.inp -17.15693243216143 OK ( 4.53 sec) H2O_uniform_efield_GAPW.inp -17.15696477358697 OK ( 6.18 sec) O2_xas_beta_spin.inp -20.79715367779687 OK ( 8.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-4 (97 of 270) done in 338.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-1 (105 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.35 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422946 OK ( 0.42 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.84 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.71 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.85 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333129 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 1.37 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 1.30 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535765 OK ( 0.58 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 1.39 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 1.59 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105920 OK ( 1.57 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 1.57 sec) UO2-switch2binary_restart-1.inp -77.426302152735062 OK ( 2.02 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 2.20 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 1.75 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 1.77 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 1.84 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737816 OK ( 2.37 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 2.94 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 5.35 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 1.14 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232780 OK ( 1.43 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.39 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 1.60 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.83 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 1.27 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 1.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 1.11 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.50 sec) UO2-2x2x2-cascade-1.inp -77.223324647988449 OK ( 2.97 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 1.82 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114667 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089596 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.81 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232794 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543701 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915550 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.62 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.70 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067809 OK ( 0.58 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070466 OK ( 0.53 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 0.93 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851778 OK ( 0.55 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855274 OK ( 0.48 sec) UO2-4x4x4-fixd.inp -619.588154772237203 OK ( 0.73 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.91 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.11 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.34 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-7-2 (99 of 270) done in 282.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-cdft (106 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501111 OK ( 7.69 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 6.23 sec) H2O-coul-0.inp -76.02314790926964 OK ( 5.83 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 11.67 sec) CH3-trunc-auto.inp -39.13005530524276 OK ( 11.01 sec) CH3-trunc-1.inp -39.36116309771744 OK ( 12.05 sec) CH3-trunc-auto-md.inp -0.387264302087E+02 OK ( 12.22 sec) CH3-coul-0.inp -39.39910229689121 OK ( 8.00 sec) h2o-respa.inp -76.02310918725217 OK ( 24.40 sec) h2o-respa_restart.inp -76.02267217093578 OK ( 16.31 sec) H2O-id-auto.inp -88.00800458675094 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-periodic (101 of 270) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-2-2 (107 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942810 OK ( 2.91 sec) HeH-water-cdft-state-1.inp - OK ( 11.96 sec) HeH-water-cdft-state-2.inp - OK ( 8.69 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 2.69 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 5.54 sec) HeH-water-mixed-cdft-3.inp -2.564762048125171 OK ( 6.39 sec) HeH-water-mixed-cdft-4.inp -2.564762048079333 OK ( 13.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-cdft (106 of 270) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-1 (108 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 60.01 sec) O2-UKS-NMR-2.inp 0.681796E+03 OK ( 48.30 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 18.48 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 7.22 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 17.57 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 19.33 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 18.80 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 17.35 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 14.89 sec) O2-UKS-NMR-10.inp 0.681341E+03 OK ( 17.87 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 14.60 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 16.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-uks-1 (100 of 270) done in 308.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-1-1 (109 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414025 OK ( 2.30 sec) H2O-gapw-all.inp -75.88129901177506 OK ( 2.37 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 2.37 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 2.26 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 3.48 sec) H2O-gapwxc-gth.inp -17.16421780562361 OK ( 3.92 sec) H2S-gapw.inp -11.26886317831710 OK ( 1.92 sec) HF_gapw_all_LB.inp -98.78814781394740 OK ( 2.10 sec) OF_gapw_all_lsd_LB.inp -174.10093732922374 OK ( 4.38 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.98 sec) He2-all.inp -5.00398521082510 OK ( 2.36 sec) He2-all-md.inp -5.02915069982154 OK ( 6.03 sec) H2O-gapw-gth-pvh.inp -17.16034506414025 OK ( 2.41 sec) H2O-gapw-all_noortho.inp -75.88145710711740 OK ( 2.40 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.51 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.79 sec) Be_GAPW.inp -14.78558413889575 OK ( 1.46 sec) Na_atom.inp -154.80563563673769 OK ( 6.78 sec) h2o_dist.inp -17.10541211309396 OK ( 2.75 sec) H2S-gapw-gop.inp -11.25667348799380 OK ( 4.21 sec) H2S-gapw-ot.inp -11.03318649928839 OK ( 4.41 sec) H2S-gapw-gop-ot.inp -11.25777225805274 OK ( 5.67 sec) xrd.inp - OK ( 2.08 sec) HF_gapw_TPSS.inp -100.48684877583374 OK ( 33.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw (103 of 270) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-4 (110 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725401660 OK ( 8.66 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266040 OK ( 9.74 sec) Ar_mixed_cuboidal.inp -21.07447022552225 OK ( 10.73 sec) Ar_mixed_cylindrical.inp -21.07447169544773 OK ( 10.05 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 4.65 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467385 OK ( 4.47 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-1-1 (109 of 270) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kind (111 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.47 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.64 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 6.30 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 7.99 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.76 sec) no-gapw-1.inp 0.243661E+04 OK ( 14.82 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.90 sec) no-gapw-3.inp 0.135134E+05 OK ( 9.69 sec) no-gapw-4.inp 0.329471E+03 OK ( 14.25 sec) no-gapw-5.inp 0.163574E+05 OK ( 5.67 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.39 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 6.87 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 15.56 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 26.10 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 8.69 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.76 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 4.93 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.29 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 9.44 sec) h2-gapw-1.inp 0.236339E+02 OK ( 2.38 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.61 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-6 (104 of 270) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-polar (112 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kind ch2o_1.inp -22.56644338703091 OK ( 2.66 sec) ch2o_2.inp -22.56644338703092 OK ( 2.60 sec) ch2o_3.inp -59.93603129436902 OK ( 3.08 sec) ch2o_4.inp -59.93603129436890 OK ( 2.54 sec) ch2o_5.inp -22.56644338703088 OK ( 2.66 sec) ch2o_6.inp -59.93603129436914 OK ( 2.71 sec) ch2o_7.inp -22.56644338703092 OK ( 3.08 sec) ch2o_8.inp -22.56644338703092 OK ( 3.03 sec) ch2o_9.inp -22.56644338703092 OK ( 2.99 sec) H2_upf.inp -1.13501865230205 OK ( 5.67 sec) H2O_upf.inp -17.11481126386097 OK ( 12.43 sec) CH2O_upf.inp -22.74199322119679 OK ( 14.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-kind (111 of 270) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-5 (113 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 1.69 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 8.82 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.72 sec) H2O_md_polar.inp 0.635317998131 OK ( 32.60 sec) xTB_LRraman.inp 0.804852847403 OK ( 1.74 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 1.64 sec) h2o_LRraman_LRI.inp 0.004262860510 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-polar (112 of 270) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-1 (114 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005919 OK ( 22.57 sec) H2_dist_0.9_pao.inp -1.153696829899784 OK ( 17.07 sec) H2_dist_1.2_pao.inp -1.105593015895772 OK ( 16.44 sec) H2_dist_0.9_GP.inp -1.153605590906499 OK ( 1.41 sec) H2_dist_0.9_NN.inp -1.153602373738314 OK ( 3.54 sec) H2_dist_0.9_LAZY.inp -1.153510619362260 OK ( 1.80 sec) H2_GP_pot_checkforces.inp - OK ( 10.31 sec) H2_GP_overlap_checkforces.inp - OK ( 7.45 sec) H2_GP_r12_checkforces.inp - OK ( 14.86 sec) H2_LAZY_checkforces.inp - OK ( 8.80 sec) H2_NN_r12_checkforces.inp - OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-4 (110 of 270) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-2 (115 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-1 H2O.inp -17.13993294347304 OK ( 5.71 sec) H2O-print.inp -17.13993294347303 OK ( 10.71 sec) H2O-OT-1.inp -17.13993288711863 OK ( 5.32 sec) H2O-OT-2.inp -17.13993271169230 OK ( 5.83 sec) H2O-OT-3.inp -17.14010565296120 OK ( 8.86 sec) H2O-OT-4.inp -17.13983663796174 OK ( 4.94 sec) H2O-OT-5.inp -17.14028120016565 OK ( 4.51 sec) H2O-OT-6.inp -17.14023441038931 OK ( 7.34 sec) H2-1.inp -0.81434928939897 OK ( 2.56 sec) H2-2.inp -0.80551808334131 OK ( 2.32 sec) H2-3.inp -0.81893458480549 OK ( 2.51 sec) Ar-14.inp -20.95260103651520 OK ( 1.18 sec) Ar-15.inp -20.94915328744418 OK ( 3.21 sec) Ar-16.inp -20.95260103651520 OK ( 1.52 sec) Ar-17.inp -20.94915310647786 OK ( 3.02 sec) Ar-18.inp -20.95260103651519 OK ( 1.42 sec) Ar-19.inp -20.94915329488904 OK ( 3.46 sec) Ar-20.inp -20.95260103651520 OK ( 1.58 sec) Ar-21.inp -20.94915329581135 OK ( 4.00 sec) H2O-7.inp -16.61131960956056 OK ( 3.33 sec) H2O-8.inp -16.81098263922691 OK ( 9.01 sec) H2O-9.inp -16.81101028393630 OK ( 8.49 sec) H2O-10.inp -16.81101154661028 OK ( 6.43 sec) H2O-OT-ASPC-1.inp -17.13993294752110 OK ( 6.85 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 6.84 sec) H2O-OT-ASPC-3.inp -17.13994199189057 OK ( 7.22 sec) H2O-OT-ASPC-4.inp -17.13994198373830 OK ( 7.25 sec) H2O-OT-ASPC-5.inp -17.13993068768172 OK ( 5.23 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 5.86 sec) H2O-bs_input.inp -17.13993294347304 OK ( 5.68 sec) H2O-broyden-1.inp -17.16150836032281 OK ( 8.92 sec) H2O-broyden-2.inp -17.16049547946134 OK ( 15.52 sec) H2O-inverse_up.inp -17.14017488222616 OK ( 10.51 sec) H2O-magnetic.inp 0.00000000 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-1 (105 of 270) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-1 (116 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258178 OK ( 19.91 sec) ZrF2-PM6.inp -986.05934590954735 OK ( 6.81 sec) Hg_cat.inp -17.60873200000000 OK ( 0.52 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.12 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.13 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.11 sec) Fe2.inp -841.18110698087821 OK ( 0.85 sec) FeC.inp -545.05816363206475 OK ( 1.29 sec) FeH_1cat.inp -427.83088810217515 OK ( 1.49 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.61 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.68 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.06 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 16.91 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488259451 OK ( 18.60 sec) CH3Cl2.inp -675.24590158166939 OK ( 8.08 sec) c2h5cl.inp -567.95662868872876 OK ( 40.62 sec) sio2.inp -655.26147156431989 OK ( 12.26 sec) stp1.inp -1789.84713338782581 OK ( 3.80 sec) stp2.inp -1866.80999960500708 OK ( 3.23 sec) stp3.inp -1830.57737362866033 OK ( 3.09 sec) stp4.inp -1855.59205973407984 OK ( 2.76 sec) stp6.inp -1789.84713338782581 OK ( 2.65 sec) scan_zn_1w_cp2k.inp -282.31129947389240 OK ( 6.46 sec) zn_1w_debug.inp -329.29454943710931 OK ( 39.46 sec) H2O-32.inp -10178.11028409525898 OK ( 3.53 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 1.19 sec) 2h2o_disp1.inp -649.05174548613377 OK ( 0.85 sec) 2h2o_disp2.inp -649.05174548613377 OK ( 0.89 sec) 2h2o_disp3.inp -649.14047694570991 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-2-2 (107 of 270) done in 278.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-4 (117 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-1 CO.inp -110.24233125201373 OK ( 1.97 sec) CO_xastphh.inp -100.25171072116518 OK ( 9.16 sec) CO_xastphh_r.inp -90.51322995242278 OK ( 8.02 sec) CO_xastpfh.inp -79.09997117400144 OK ( 9.29 sec) CH3SH_xastpfh_overlap.inp -430.51912534155156 OK ( 45.04 sec) CH3SH_xastpfh_list.inp -430.51907934798260 OK ( 19.02 sec) c8_pmix_gapw_all.inp -302.63376739633384 OK ( 9.81 sec) c8_pmix_gapw_all_xashh.inp -297.77088288761576 OK ( 20.55 sec) c8_broy_gapw_all.inp -303.76231051465828 OK ( 2.56 sec) c8_broy_gapw_all_xashh.inp -296.95066303777173 OK ( 34.26 sec) CO_xastpfh_gsot.inp -79.09997113686450 OK ( 14.54 sec) CO_xastpflex.inp -104.77564814878524 OK ( 10.93 sec) CO_xastpflex_c0.3l0.7.inp -96.35038765374445 OK ( 7.96 sec) CO_xastpflex_c0.3.inp -96.24333752598311 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-1 (108 of 270) done in 240.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-4 (118 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 9.81 sec) JAC_us.inp -0.123302841454E+03 OK ( 9.09 sec) JAC_gen.inp -0.125331681881E+03 OK ( 9.84 sec) arginine.inp 0.109450724370E+00 OK ( 0.20 sec) arginine0.inp 0.115267385339E+00 OK ( 0.19 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.15 sec) water_reord.inp 0.183700943310E-02 OK ( 1.29 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.59 sec) liquid.inp -0.857747949868E+02 OK ( 1.50 sec) wat125.inp -0.201482786158E+01 OK ( 0.66 sec) wat125_Tanneal.inp 125.766658 OK ( 0.60 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.65 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.59 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.33 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.35 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.32 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.76 sec) acn-2.inp - OK ( 0.94 sec) H2OFe-5_75-2.inp - OK ( 0.58 sec) I3.inp 0.130398739829E+02 OK ( 0.51 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-5 (113 of 270) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-3 (119 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844068 OK ( 6.56 sec) almo-guess.inp -137.653042892982512 OK ( 11.52 sec) almo-scf.inp -137.652214083391300 OK ( 11.67 sec) almo-d.inp -85.963944792983199 OK ( 22.98 sec) almo-fullx.inp -137.653899517152894 OK ( 7.83 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 9.29 sec) almo-then-wannier.inp -137.653091045559279 OK ( 9.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-1 (116 of 270) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sccs-2 (120 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703101 OK ( 12.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sccs-2 (120 of 270) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-3 (121 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.50 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.46 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.17 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.08 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.12 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 1.94 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.23 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.07 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 1.83 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.35 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.25 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 1.60 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 0.81 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.66 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.17 sec) multipole_dip_qu.dbg_st.inp 0.000000032581 OK ( 0.64 sec) multipole_dipole.dbg_st.inp 0.000000010656 OK ( 1.59 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 1.36 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.34 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.90 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.94 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.87 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.69 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.40 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.97 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.80 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.06 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-4 (117 of 270) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hole-funct (122 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276509 OK ( 8.57 sec) CH3_GPW.inp -7.299545357478632 OK ( 16.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-3 (119 of 270) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/MC/regtest (123 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 7.09 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 5.31 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 9.79 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 9.76 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 4.70 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 8.67 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 8.07 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 6.68 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 8.75 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 8.54 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 8.54 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 9.20 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 9.05 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 8.00 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 19.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-1 (114 of 270) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-2 (124 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668931285 OK ( 9.12 sec) Al2O3.inp -202.455703790501957 OK ( 16.89 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 9.78 sec) Co_complex.inp -134.129933981748763 OK ( 12.09 sec) N3_rp_md.inp -270.165560049582723 OK ( 31.16 sec) N3_dp_md.inp -270.165693708853951 OK ( 29.27 sec) N3_rp_dp_md.inp -270.165612978419915 OK ( 32.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-4 (118 of 270) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-bs (125 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931277 OK ( 6.97 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832586 OK ( 8.30 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 2.64 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 2.69 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241294 OK ( 1.54 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729357 OK ( 4.53 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822991 OK ( 1.58 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835222 OK ( 6.13 sec) CH_GV09_1.0.inp -4.43307760725280 OK ( 12.18 sec) H2O_GV09_1.0.inp -13.36025091212552 OK ( 10.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hole-funct (122 of 270) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-filtermat (126 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 4.19 sec) MC_QS_restart.inp -51.34909000 OK ( 5.84 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.21 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.12 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.43 sec) canonical.inp 0.55333815 OK ( 0.13 sec) canonical_bias.inp 0.38566238 OK ( 0.35 sec) virial.inp -.723498E+03 OK ( 0.60 sec) hmc.inp -2.49775342 OK ( 9.82 sec) MC_QS_cluster.inp -123.50714373283117 OK ( 25.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/MC/regtest (123 of 270) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-4 (127 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167739 OK ( 2.64 sec) N3-2.inp -29.65932125326071 OK ( 5.95 sec) N3-3.inp -29.49104040645204 OK ( 7.78 sec) N3-4.inp -29.21393266857364 OK ( 6.74 sec) N3-5.inp -29.50636857429553 OK ( 7.97 sec) N3-6.inp -29.47155900751197 OK ( 6.17 sec) N3-7.inp -29.34245996479889 OK ( 7.20 sec) N3-8.inp -27.49588880552164 OK ( 7.27 sec) N3-9.inp -29.51855279867420 OK ( 5.70 sec) N3-10.inp -29.76885496566713 OK ( 5.03 sec) H2O-sic-ad-1.inp -16.09479367271420 OK ( 2.90 sec) H2O-sic-ad-2.inp -16.19211475613396 OK ( 4.10 sec) H-1.inp -0.48747822927139 OK ( 1.13 sec) H-2.inp -0.48747588716604 OK ( 1.16 sec) H2O-1.inp -15.42239209735925 OK ( 4.08 sec) H2O.inp -17.16150637179210 OK ( 5.67 sec) H2O-dist-1.inp -34.28553811389405 OK ( 2.56 sec) H2O-dist-2.inp -34.28553811389403 OK ( 2.88 sec) H2O-dist-3.inp -34.28553811389403 OK ( 2.88 sec) H2O-dist-4.inp -34.28553811389403 OK ( 2.76 sec) H2O-dist-8.inp -33.47012389901272 OK ( 1.42 sec) H2_trip.inp -0.71619563505475 OK ( 1.91 sec) C-sic-1.inp -5.25260234791288 OK ( 3.72 sec) C-sic-2.inp -5.28420620593523 OK ( 2.58 sec) C_ot.inp -5.33746454516260 OK ( 2.03 sec) C_fermi.inp -5.34109284627951 OK ( 1.51 sec) Al_fermi.inp -8.17296838715158 OK ( 6.89 sec) H2O-plan-2.inp - OK ( 6.58 sec) H2O-plan-3.inp - OK ( 9.99 sec) H2O-broy.inp -15.92280592863551 OK ( 8.84 sec) H2O-dist-17.inp -33.47012389901272 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-2 (115 of 270) done in 225.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-7 (128 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641250128 OK ( 21.73 sec) Si_bulk8-2.inp -31.297821641289200 OK ( 20.76 sec) Si_bulk8-3.inp -31.297821641256427 OK ( 23.62 sec) Si_bulk8-4.inp -31.297821641294266 OK ( 23.79 sec) Si_bulk8-5.inp -31.297821641493886 OK ( 21.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-filtermat (126 of 270) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-pol (129 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 2.38 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 2.20 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 1.70 sec) H2_curvy-1.inp -27.808687287776760 OK ( 2.51 sec) H2_curvy-2.inp -27.808687287776760 OK ( 4.54 sec) H2_curvy-3.inp -27.808687287776756 OK ( 2.52 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 4.09 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 8.50 sec) H2O-dft-ecube.inp -51.496123149380850 OK ( 8.23 sec) H2O-dipole.inp 0.48621123 OK ( 7.06 sec) H2O-restart-write.inp -51.496123149380850 OK ( 7.00 sec) H2O-restart-read.inp -51.496123418413511 OK ( 5.72 sec) H2O-restart-read-curvy.inp -51.496124073690233 OK ( 7.88 sec) H2O-curvy-prop.inp -17.163926787928450 OK ( 7.38 sec) H2O-dftb-tc2-1.inp -65.156509348969891 OK ( 4.32 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 2.58 sec) ch4_DIIS-TRS4.inp -7.995026750654160 OK ( 11.14 sec) cho_DIIS-TRS4.inp -22.137028020221482 OK ( 10.38 sec) C_TRS4.inp -5.308596380072756 OK ( 95.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-3 (121 of 270) done in 266.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-6 (130 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833897608 OK ( 32.92 sec) cu2cl6_m3_std.inp -169.43148332741271 OK ( 37.99 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851651 OK ( 39.12 sec) cu2cl6_m3_clp6cud9.inp -183.76051965973403 OK ( 33.93 sec) o2.inp -31.67129696553464 OK ( 27.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-bs (125 of 270) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-1-2 (131 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400341 OK ( 18.65 sec) si8_broy_kry.inp -31.06534449828059 OK ( 31.07 sec) si8_broy_kry_r.inp -31.06537126808446 OK ( 65.53 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 14.02 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 11.48 sec) si8_broy_lsd.inp -31.14863007679908 OK ( 10.61 sec) md-01.inp -0.116386167897E+01 OK ( 9.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-7 (128 of 270) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-2-1 (132 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 7.21 sec) deca_cg.inp -0.710872118265617 OK ( 0.27 sec) deca_sc.inp -0.252779471272457 OK ( 0.43 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 ( 1.36 sec) nacl_sc.inp -160.303854183864075 OK ( 2.20 sec) quartz_cg.inp 0.110910625643E+02 OK ( 12.22 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.09 sec) flibe.inp -0.117512040363E+01 OK ( 0.15 sec) fli_small1.inp 1.310083443876858 OK ( 0.05 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-pol (129 of 270) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-vdw-corr-2 (133 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743442 OK ( 11.12 sec) H2O-3.inp -23.374149178307562 OK ( 40.35 sec) N3-rp_colvar.inp -270.215634431176682 OK ( 48.56 sec) Periclase.inp -44.998481897029023 OK ( 33.95 sec) Periclase_2.inp -42.823082274803710 OK ( 39.51 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 14.73 sec) LM-KSDO.inp -5270.28169316255571 OK ( 17.27 sec) LM-KSDO-D.inp -5270.37710158086793 OK ( 17.96 sec) SiO2.inp -2190.75483264529294 OK ( 11.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-2 (124 of 270) done in 269.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sparsity (134 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797683 OK ( 10.39 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672599 OK ( 9.78 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 10.42 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 3.32 sec) Ar_neumann.inp -21.07453252008573 OK ( 10.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-1-2 (131 of 270) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-2 (135 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 3.28 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 18.45 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 20.56 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 62.65 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 6.39 sec) c2h2_list-1.inp 0.287924E+03 OK ( 17.46 sec) no_list-1.inp 0.111932E+04 OK ( 26.14 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 25.56 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 25.89 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 12.44 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 6.50 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 8.02 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 18.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-4 (127 of 270) done in 302.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-double-hybrid-2 (136 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.11 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.02 sec) JAC_distr.inp -0.123353543684E+03 OK ( 11.03 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.60 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.45 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.65 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.37 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.54 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.55 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.22 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.94 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.06 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.06 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.14 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.01 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.20 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.50 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.20 sec) cubane_15.inp 0.1143720633 OK ( 0.67 sec) cubane_0.inp 0.1143720633 OK ( 0.78 sec) cf_genpot_debug.inp - OK ( 0.20 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.09 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.36 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.51 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.28 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.32 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.32 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.30 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-6 (130 of 270) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest (137 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587660 OK ( 3.94 sec) Ar-ref-2.inp -42.09263109461513 OK ( 4.76 sec) Ar-ref-3.inp -42.11488990470009 OK ( 10.30 sec) Ar-ref-4.inp -42.28547136845746 OK ( 13.52 sec) Ar-ref-5.inp -42.11488990470008 OK ( 5.66 sec) Ar-ref-6.inp -42.28547136845745 OK ( 6.68 sec) Ar-ref-7.inp -42.28547136845746 OK ( 7.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sparsity (134 of 270) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-1 (138 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507773 OK ( 5.64 sec) H2O_DSD-BLYP.inp -76.311305833142114 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-double-hybrid-2 (136 of 270) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-dm (139 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.58 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.88 sec) dftd3_t6.inp -84.2986351038 OK ( 6.35 sec) dftd3_t7.inp -84.2986244998 OK ( 6.67 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.37 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.91 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.25 sec) dftd3_t11.inp -84.2986400085 OK ( 7.06 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.65 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.58 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.61 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.57 sec) argon-vdW-DF1.inp -85.04054534692294 OK ( 2.62 sec) argon-vdW-DF2.inp -85.20254545255038 OK ( 2.68 sec) argon-vdW-DF-cx.inp -84.54205188165940 OK ( 2.86 sec) argon-vdW-DF1-C09.inp -84.50117957603446 OK ( 2.30 sec) argon-vdW-DF-optB88.inp -84.83650261177556 OK ( 3.56 sec) argon-vdW-DF-optPBE.inp -84.83934531956025 OK ( 3.00 sec) argon-vdW-DF2-b86r.inp -84.62927314676057 OK ( 2.34 sec) argon-vdW-DF-cx0p.inp -42.30332492815147 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-vdw-corr-2 (133 of 270) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-md-extrap (140 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287980 OK ( 13.75 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371469 OK ( 14.13 sec) CH3-BP-CAUCHY.inp -7.36936246287981 OK ( 13.28 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371469 OK ( 14.20 sec) CH4-BP-MO_DIAG.inp -8.07859057522830 OK ( 9.52 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522831 OK ( 9.69 sec) CH4-BP-NONE.inp -8.07630758920526 OK ( 9.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-2 (135 of 270) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-double-hybrid-3 (141 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319542 OK ( 6.20 sec) CH3_B2PLYP_allelec.inp -39.834792818663701 OK ( 16.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-double-hybrid-3 (141 of 270) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-2-3 (142 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.86 sec) c2h4.inp -311.78373390456767 OK ( 1.00 sec) ch2o.inp -475.58698781898636 OK ( 0.94 sec) ch4.inp -180.05471494670988 OK ( 0.76 sec) ch4-restart.inp -180.05471494670985 OK ( 0.65 sec) h2o.inp -348.56201315272006 OK ( 1.29 sec) h2o_lsd.inp -348.56201315083575 OK ( 1.60 sec) h2op.inp -325.35457974557704 OK ( 1.46 sec) hcn.inp -346.49686119222849 OK ( 0.92 sec) hf.inp -499.98506659307861 OK ( 1.10 sec) nh4.inp -256.98965446201584 OK ( 0.96 sec) st.inp -2068.33296097919310 OK ( 2.08 sec) ch4-ot.inp -180.05385433113005 OK ( 1.43 sec) h2o_lsd-ot.inp -348.56201309940155 OK ( 11.20 sec) O-ROKS.inp -316.09951999999998 OK ( 0.60 sec) O2-ROKS.inp -641.56947944509795 OK ( 1.40 sec) NO2-ROKS.inp -746.41195758854053 OK ( 1.42 sec) hf_z.inp -499.28113628477740 OK ( 1.55 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.51 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.84 sec) b2h6_pm6.inp -191.26932146375464 OK ( 1.35 sec) ch2o_pm6.inp -440.23051289700749 OK ( 1.12 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.99 sec) md.inp -233.396761017515473 OK ( 3.12 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 1.58 sec) hcl.inp -279.22122951626665 OK ( 8.41 sec) hcl_ot.inp -279.22471953341130 OK ( 26.80 sec) hcl_z.inp -279.21403016786405 OK ( 8.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-2-1 (132 of 270) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-2-2 (143 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039316 OK ( 1.67 sec) H2-big-2.inp -27.808422055526421 OK ( 1.92 sec) H2-big-3.inp -27.808586398678528 OK ( 1.61 sec) H2-big-4.inp -27.808505168773557 OK ( 1.55 sec) H2-big-5.inp -18.233645147453345 OK ( 1.29 sec) H2-big-6.inp -18.233645147453345 OK ( 0.79 sec) H2-big-7.inp -27.808422055039323 OK ( 2.58 sec) H2-big-8.inp -27.808422055039323 OK ( 2.63 sec) H2-big-9.inp -27.808395635729646 OK ( 1.52 sec) H2-big-10.inp -27.861568498389961 OK ( 5.82 sec) H2-big-11.inp -27.861590738860762 OK ( 9.94 sec) H2-big-12.inp -27.808422055039326 OK ( 1.91 sec) H2O-32-se-ls-2.inp -91.844809918084721 OK ( 3.00 sec) H2-big-nimages.inp -27.808422055039326 OK ( 1.93 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 1.88 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 3.62 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-1 (138 of 270) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-epr-1 (144 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523584 OK ( 18.52 sec) CH3-BP-NONE_DM.inp -7.36784986947978 OK ( 17.22 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 17.80 sec) CH4-BP-NONE_DM.inp -8.07630758920544 OK ( 13.33 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 14.05 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826019 OK ( 7.18 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 7.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-dm (139 of 270) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-4 (145 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134921 OK ( 38.05 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042446 OK ( 22.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ps-implicit-2-3 (142 of 270) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-3 (146 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842994 OK ( 8.17 sec) H2O-meta.inp -17.16168353866068 OK ( 8.75 sec) H2O-meta_res0.inp -17.16173774136897 OK ( 5.24 sec) H2O-meta_res1.inp -17.16200759021137 OK ( 2.91 sec) H2O-meta_res2.inp -17.16019189141389 OK ( 5.82 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 6.16 sec) H2O-tpss.inp -34.47564039700802 OK ( 5.28 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 4.16 sec) farming.inp - OK ( 3.78 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 7.93 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 5.51 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-2-2 (143 of 270) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-3 (147 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022131 OK ( 4.43 sec) extrap-2.inp -34.29743946996128 OK ( 4.65 sec) extrap-3.inp -34.29743946992576 OK ( 6.54 sec) extrap-4.inp -23.96815293124132 OK ( 5.46 sec) extrap-5.inp -34.29743946992633 OK ( 6.16 sec) extrap-6.inp -34.29743970376602 OK ( 4.50 sec) extrap-7.inp -24.76638357918704 OK ( 4.92 sec) extrap-8.inp -34.29743792263396 OK ( 4.12 sec) extrap-9.inp -34.29743942803738 OK ( 5.67 sec) extrap-10.inp -34.29743946992622 OK ( 5.75 sec) extrap-1-far.inp -34.03789069166159 OK ( 3.92 sec) extrap-2-far.inp -34.03789067208668 OK ( 4.28 sec) extrap-3-far.inp -34.03789067213842 OK ( 6.73 sec) extrap-4-far.inp -34.03789067215030 OK ( 3.98 sec) extrap-5-far.inp -34.03789067213901 OK ( 5.08 sec) extrap-6-far.inp -34.03789055570348 OK ( 4.34 sec) extrap-7-far.inp -34.03789064672606 OK ( 4.43 sec) extrap-8-far.inp -34.03789067213757 OK ( 3.89 sec) extrap-9-far.inp -34.03789088339539 OK ( 4.51 sec) extrap-10-far.inp -34.03789067213843 OK ( 6.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-md-extrap (140 of 270) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-excl-R (148 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.81 sec) c2h4.inp -311.78373390456767 OK ( 0.79 sec) ch2o.inp -475.58698781898772 OK ( 1.28 sec) ch4.inp -180.05471494670988 OK ( 0.89 sec) ch4-restart.inp -180.05471494670985 OK ( 0.82 sec) h2o.inp -348.56201315272011 OK ( 1.33 sec) h2o_lsd.inp -348.56201315083564 OK ( 1.39 sec) h2op.inp -325.35457974557704 OK ( 1.31 sec) hcn.inp -346.49686119222849 OK ( 0.91 sec) hf.inp -499.98506659307861 OK ( 1.12 sec) nh4.inp -256.98965446201566 OK ( 1.05 sec) st.inp -2068.33296097451148 OK ( 1.86 sec) ch4-ot.inp -180.05385433113005 OK ( 2.29 sec) h2o_lsd-ot.inp -348.56201309940178 OK ( 16.11 sec) O-ROKS.inp -316.09951999999998 OK ( 0.58 sec) O2-ROKS.inp -641.56947944509852 OK ( 1.46 sec) NO2-ROKS.inp -746.41195754911735 OK ( 1.93 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.78 sec) h2op_2.inp -329.25843412470073 OK ( 5.34 sec) h2po4.inp -2630.34613336597204 OK ( 8.03 sec) geom.inp -5484.98115383713321 OK ( 11.57 sec) b2h6_pm6.inp -191.26932146375546 OK ( 1.20 sec) ch2o_pm6.inp -440.23051289700811 OK ( 1.44 sec) hcn_pm6.inp -314.52868313880901 OK ( 1.22 sec) H2O-MNDOD.inp -351.41062850631846 OK ( 2.20 sec) hcl.inp -277.98253318495534 OK ( 0.80 sec) brcl.inp -421.70439235613480 OK ( 1.02 sec) sih_x.inp -96.26092844300443 OK ( 0.66 sec) sih_y.inp -96.26092844300442 OK ( 0.63 sec) tio.inp -349.24954119989434 OK ( 1.11 sec) tio_noheader.inp -349.24954119989434 OK ( 1.22 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.82 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.78 sec) h2o_gks.inp -312.50238362395925 OK ( 0.79 sec) h2o_gks_p.inp -312.50255232279261 OK ( 2.48 sec) h2o_gks_e.inp -312.28506268669736 OK ( 2.45 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.91 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 0.77 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.91 sec) dimer_atprop.inp -697.08211512091441 OK ( 4.01 sec) h2o_vib.inp 1922.908914 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest (137 of 270) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-3 (149 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 23.32 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 23.42 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 24.67 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 15.55 sec) H2Om.inp -75.90112324269101 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-epr-1 (144 of 270) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-excl-G (150 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.12 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.21 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.14 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.42 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.15 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.28 sec) al2o3.inp -0.281494799779E+03 OK ( 0.78 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.58 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.30 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.31 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.38 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.46 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.29 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.21 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.23 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.24 sec) NaCl.inp -0.754271873807E+02 OK ( 0.61 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.62 sec) water_2_TS.inp -0.0007023080 OK ( 1.80 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.14 sec) argon.inp -0.0001787063 OK ( 1.58 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.33 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.42 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.13 sec) agpt.inp -0.292077327941E+01 OK ( 0.55 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.15 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.05 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.06 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-3 (146 of 270) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-2 (151 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223402 OK ( 7.22 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401864 OK ( 3.38 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312679 OK ( 3.36 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702206 OK ( 10.26 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245522910 OK ( 4.93 sec) Li-hybrid-MCY3.inp -7.46323602712947 OK ( 12.01 sec) Ne-hybrid-MCY3.inp -128.86159937471970 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-3 (147 of 270) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lrigpw (152 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.57 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.89 sec) nh3-meta-ref.inp - OK ( 0.28 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.91 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.81 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.92 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.22 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.00 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.10 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.20 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.35 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.55 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.42 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.49 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.38 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.26 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.26 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.25 sec) loop.inp -0.110975214201E+01 OK ( 0.34 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.19 sec) cycbut.inp 0.146699955633E+00 OK ( 0.23 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.41 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.35 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.35 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.36 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.45 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.12 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.13 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.00 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.17 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.48 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.35 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.19 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.22 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.93 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.87 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.34 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.54 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.80 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.98 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.62 sec) nh3-meta-walks_2r.inp 0.146633526521E-01 OK ( 0.86 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.59 sec) lewis.inp -25.423499443424980 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-4 (145 of 270) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lrigpw-2 (153 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137155 OK ( 1.88 sec) C4H10-qmmm-gauss-1.inp -27.99615935897851 OK ( 1.53 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 2.06 sec) C4H10-qmmm-gauss-3.inp -16.28646466174820 OK ( 2.84 sec) C4H10-qmmm-gauss-4.inp -14.20640099563087 OK ( 2.78 sec) C4H10-qmmm-gauss-5.inp -14.20640099563058 OK ( 3.13 sec) C4H10-qmmm-gauss-6.inp -14.20640099562904 OK ( 3.17 sec) C4H10-qmmm-gauss-7.inp -14.93841856837031 OK ( 3.13 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.64 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 2.25 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 3.43 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 3.19 sec) sio2-qmmm-gauss-1.inp -487.25602648636436 OK ( 2.83 sec) sio2-qmmm-gauss-2.inp -487.31898448595416 OK ( 3.40 sec) sio2-qmmm-gauss-3.inp -488.02714102071309 OK ( 2.07 sec) constr.inp -28.2314151411 OK ( 5.90 sec) C4H10-qmmm-gauss-12.inp -14.20640099562896 OK ( 3.17 sec) constr_hb_mm.inp -30.72831524249858 OK ( 4.29 sec) constr_hb_qm.inp -30.55019251858399 OK ( 4.42 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-3 (149 of 270) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-3 (154 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285733 OK ( 4.81 sec) H2_tz2p_lri_diag.inp -1.05776908392229 OK ( 2.17 sec) H2_tz2p_lri_ot.inp -1.10263848158980 OK ( 2.47 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.19 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.38 sec) O2_debug_ints.inp - OK ( 2.93 sec) H2O_lri_stress.inp -17.14960221356316 OK ( 4.24 sec) H2O_lri_inv_autoselect.inp -17.14529622380608 OK ( 2.29 sec) H2O_lri_shg.inp -10.25090613732633 OK ( 3.25 sec) H2O_lri_molopt.inp -17.16069041832499 OK ( 6.29 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lrigpw (152 of 270) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-3 (155 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600615552707 OK ( 6.78 sec) 2H2O_dpa_2.inp -34.38595734981582 OK ( 6.45 sec) 2H2O_dpa_3.inp -34.38555803288951 OK ( 7.12 sec) 2H2O_dpa_4.inp -34.32111686466822 OK ( 6.01 sec) 2H2O_dpa_5.inp -34.38555816507159 OK ( 10.65 sec) 2H2O_dpa_6.inp -34.32111697250951 OK ( 9.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lrigpw-2 (153 of 270) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw-cubic (156 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.27 sec) He_1.inp -1.399307796698 OK ( 0.06 sec) He_2.inp -1.336212351224 OK ( 0.05 sec) He_3.inp -1.416270865184 OK ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.12 sec) F_4.inp -23.517790822115 OK ( 0.11 sec) F_5.inp -23.437623684262 OK ( 0.10 sec) U.inp -25598.253318868781 OK ( 4.94 sec) Ru.inp -15.9518066199 OK ( 1.69 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 2.48 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.09 sec) atom_3.inp -0.462506882641 OK ( 0.08 sec) atom_4.inp -0.146531730136 OK ( 0.08 sec) atom_5.inp -0.462506882641 OK ( 0.13 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.05 sec) atom_c3.inp -0.460470116001 OK ( 0.05 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.09 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046112 OK ( 0.21 sec) slater_3.inp -2.838751324071 OK ( 0.04 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0615462181 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.72 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.20 sec) slater_10.inp -2.841058209720 OK ( 0.06 sec) Hg.inp -19601.624766751083 OK ( 2.66 sec) C.inp -37.799871796427 OK ( 0.28 sec) C_ADMM.inp -37.758721798836 OK ( 0.17 sec) C_tpss.inp -37.801438870459 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-2 (151 of 270) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-double-hybrid-1 (157 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.12 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-excl-R (148 of 270) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-4 (158 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346215044990 OK ( 11.14 sec) H2O_B2PLYP.inp -76.294872753304546 OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-double-hybrid-1 (157 of 270) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-3 (159 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.11 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.15 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.15 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.11 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-excl-G (150 of 270) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-6-4 (160 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.88 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 2.85 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 2.30 sec) HeH-mixed-cdft-1.inp 509.054275709262 OK ( 0.81 sec) HeH-mixed-cdft-2.inp 509.054275709261 OK ( 1.20 sec) HeH-mixed-cdft-3.inp 544.950180202326 OK ( 0.80 sec) HeH-mixed-cdft-11.inp 616.641603574775 OK ( 0.86 sec) HeH-mixed-cdft-4.inp -2.432588089627035 OK ( 1.46 sec) HeH-mixed-cdft-5.inp -2.432588089627034 OK ( 1.06 sec) HeH-mixed-cdft-6.inp -2.438344396866849 OK ( 2.41 sec) HeH-mixed-cdft-7.inp -2.438344396867493 OK ( 3.02 sec) HeH-mixed-cdft-12.inp -2.84548287253491 OK ( 0.97 sec) HeH-mixed-cdft-8.inp 509.054275709260 OK ( 1.40 sec) HeH-mixed-cdft-9.inp -2.432588089627033 OK ( 1.64 sec) HeH-mixed-cdft-10.inp -2.438344396867935 OK ( 3.88 sec) HeH-mixed-cdft-13.inp -2.84548287253491 OK ( 1.52 sec) HeH-mixed-cdft-14.inp -2.432588089627033 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-3 (155 of 270) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/LIBTEST (161 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462212 OK ( 9.99 sec) H2O_ADMM_MP2.inp -17.098151921331873 OK ( 27.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-4 (158 of 270) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/LIBTEST/libvori (162 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198523 OK ( 9.57 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522830 OK ( 9.67 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105881 OK ( 9.55 sec) CH4-BP-CAUCHY.inp -8.07859057522831 OK ( 9.93 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 9.75 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 7.32 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003715473 OK ( 7.68 sec) admm_dbcsr_thread_dist.inp -217.92583383079608 OK ( 15.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-3 (154 of 270) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/LIBTEST/libbqb (163 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/LIBTEST/libvori test_01.inp - OK ( 12.10 sec) test_02.inp - OK ( 15.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/LIBTEST/libvori (162 of 270) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-5-vib (164 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664196 OK ( 2.78 sec) c8_broy.inp -43.77621008751170 OK ( 3.76 sec) c8_broy_gop.inp -44.22132785400949 OK ( 7.28 sec) c8_broy_gapw.inp -41.31719460954739 OK ( 3.70 sec) c8_broy_gapw_gop.inp -41.82739236900785 OK ( 7.95 sec) Ne_nlcc_md.inp -70.15254024270237 OK ( 9.72 sec) c8_broy_elpa.inp -43.77621008751152 OK ( 3.40 sec) Ne_GAPW_nlcc_md.inp -70.17028025545706 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-6-4 (160 of 270) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-stress (165 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/LIBTEST/libbqb test_01.inp - OK ( 29.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/LIBTEST/libbqb (163 of 270) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-1 (166 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.36 sec) wat_freq_norot.inp 1736.710173 OK ( 0.38 sec) wat_freq_freeze.inp -37.593284 OK ( 0.32 sec) wat_mode_sel.inp - OK ( 0.32 sec) wat_mode_sel_range.inp - OK ( 0.30 sec) wat_md_vib_init.inp 165.643771 OK ( 0.26 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.42 sec) N3dye_geoopt.inp 0.5616272352 OK ( 9.71 sec) N3dye_vib_bfgs.inp 1503.826267 OK ( 1.84 sec) N3dye_vib_bfgs2.inp 1721.151833 OK ( 1.04 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.99 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.96 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.43 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.96 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-5-vib (164 of 270) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-4 (167 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679226E+00 OK ( 19.24 sec) ch3.inp 2.83902800877E+01 OK ( 6.61 sec) ch4-admm.inp -7.10694500595E+00 OK ( 13.83 sec) h2o.inp 1.26297506304E+01 OK ( 4.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-stress (165 of 270) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-2 (168 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.07 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.06 sec) c_27_CNCl.inp - OK ( 0.07 sec) c_27_Co2Si.inp - OK ( 0.09 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.08 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.13 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.11 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.08 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.07 sec) c_28_aHg.inp - OK ( 0.05 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.05 sec) c_28_NH3.inp - OK ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.05 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.09 sec) c_29_bixbyite.inp - OK ( 0.13 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.14 sec) c_2_Cf.inp - OK ( 0.05 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.09 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.07 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.06 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.09 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.05 sec) c_32_aReO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-3 (159 of 270) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-3 (169 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287980 OK ( 11.75 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287981 OK ( 11.61 sec) CH3-BP-NONE.inp -7.36784986947979 OK ( 12.33 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 11.64 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702646 OK ( 11.39 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348662 OK ( 17.53 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 15.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-admm-1 (166 of 270) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-5 (170 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-3 CO.inp -113.27555193628839 OK ( 4.58 sec) CO_xastpxhh.inp -103.60211898341151 OK ( 13.33 sec) CO_xastpval.inp -113.27555193676082 OK ( 2.65 sec) CO_xastpxhh_loclist.inp -89.94440214385264 OK ( 7.03 sec) CO_xes_core1homo0.inp -112.77416154443669 OK ( 5.44 sec) CO_xes_core0.5.inp -103.51266887220267 OK ( 11.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-3 (169 of 270) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-laplace-mp2 (171 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/LIBTEST test_01.inp - OK ( 4.53 sec) test_02.inp - OK ( 0.66 sec) test_pw.inp - OK ( 0.13 sec) test_pw_02.inp - OK ( 0.05 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 7.87 sec) test_pw_05.inp - OK ( 0.05 sec) test_cp_fm_gemm_01.inp - OK ( 0.15 sec) test_cp_fm_gemm_02.inp - OK ( 0.18 sec) eig.inp - OK ( 0.12 sec) dbcsr_mm_blas.inp - OK ( 3.55 sec) dbcsr_multistack.inp - OK ( 0.94 sec) dbcsr_types.inp - OK ( 3.17 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 12.79 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 11.38 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 5.99 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 3.99 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 5.52 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 8.52 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 8.17 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 8.49 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 8.33 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 8.73 sec) dbcsr_io_1.inp - OK ( 0.05 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.68 sec) test_eri_mme_accuracy.inp - OK ( 0.51 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.73 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.51 sec) test_eri_mme_performance.inp - OK ( 1.57 sec) test_minimax.inp - OK ( 0.56 sec) test_shg_integrals_01.inp - OK ( 1.45 sec) test_shg_integrals_02.inp - OK ( 0.53 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 1.65 sec) grid_validate_ortho.inp -21.04944231395038 OK ( 1.94 sec) grid_ref_backend_nonortho.inp -18.04976254477204 OK ( 2.46 sec) grid_validate_nonortho.inp -18.04976254477205 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/LIBTEST (161 of 270) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-1 (172 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483174 OK ( 8.39 sec) RI_laplace_MP2_CH3.inp -7.261764758835334 OK ( 9.83 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493825 OK ( 10.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-laplace-mp2 (171 of 270) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rpa-cubic-scaling (173 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.11 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.19 sec) c_32_Ca33Ge.inp - OK ( 0.19 sec) c_32_Ca7Ge.inp - OK ( 0.19 sec) c_32_causterite.inp - OK ( 0.10 sec) c_32_cferrite.inp - OK ( 0.41 sec) c_32_Cr23C6.inp - OK ( 0.30 sec) c_32_Cr3Si.inp - OK ( 0.11 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.15 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.24 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.14 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.16 sec) c_32_hausterite.inp - OK ( 0.11 sec) c_32_Heusler.inp - OK ( 0.29 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.15 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.09 sec) c_32_NiTi2.inp - OK ( 0.27 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.10 sec) c_32_Si34.inp - OK ( 0.17 sec) c_32_Si46.inp - OK ( 0.13 sec) c_32_spinel.inp - OK ( 0.24 sec) c_32_UB12.inp - OK ( 0.18 sec) c_3_Te.inp - OK ( 0.05 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.05 sec) c_5_aSe.inp - OK ( 0.08 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.07 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.05 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.05 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.06 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.04 sec) c_5_P84.inp - OK ( 0.26 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.05 sec) c_5_ZrO2.inp - OK ( 0.16 sec) c_7_AgZn.inp - OK ( 0.10 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.10 sec) c_7_PdAl.inp - OK ( 0.13 sec) c_8_AlF3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-4 (167 of 270) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-4-3 (174 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.11 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.11 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.07 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.05 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.05 sec) c_22_Al5C3N.inp - OK ( 0.08 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.09 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.13 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.10 sec) c_24_AlN3Ti4.inp - OK ( 0.07 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.10 sec) c_24_Cu2Te.inp - OK ( 0.09 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.09 sec) c_24_lavesC14.inp - OK ( 0.09 sec) c_24_lavesC36.inp - OK ( 0.09 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.10 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.11 sec) c_27_aIrV.inp - OK ( 0.10 sec) c_27_aNp.inp - OK ( 0.09 sec) c_27_aS.inp - OK ( 0.11 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.06 sec) c_27_C3Cr7.inp - OK ( 0.10 sec) c_27_CaCl2.inp - OK ( 0.11 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-2 (168 of 270) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-2 (175 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.91 sec) HeH-cdft-newton-fd1.inp -2.432124886042613 OK ( 5.76 sec) HeH-cdft-md-newton-1-1.inp -2.438122049097210 OK ( 3.50 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661486474 OK ( 3.99 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488581 OK ( 3.92 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302603 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-4-3 (174 of 270) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-3 (176 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.05 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 ( 0.03 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.04 sec) G_C3v.inp - OK ( 0.04 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 ( 0.04 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 ( 0.05 sec) G_C7h.inp - OK ( 0.03 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 ( 0.05 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.04 sec) G_Cs.inp - OK ( 0.03 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.03 sec) G_D3d.inp - OK ( 0.03 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.04 sec) G_D4.inp - OK ( 0.09 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.03 sec) G_D6h.inp - OK ( 0.04 sec) G_D6.inp - OK ( 0.04 sec) G_D7d.inp - OK ( 0.05 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 ( 0.05 sec) G_D8.inp - OK ( 0.04 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.04 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.03 sec) G_Oh.inp - OK ( 0.05 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.04 sec) G_S6.inp - OK ( 0.04 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-5 (170 of 270) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rtp-2 (177 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 31.67 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 30.96 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 39.73 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 25.03 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 39.40 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005364241 OK ( 30.06 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644236448 OK ( 28.38 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 44.85 sec) G0W0_OH_PBE.inp 11.80 OK ( 27.79 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 31.67 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 26.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gw-cubic (156 of 270) done in 384.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-6-3 (178 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.27 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.39 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.16 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.53 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.21 sec) ethene.inp 0.300193181240E-02 OK ( 0.60 sec) butane.inp 0.465913117368E-01 OK ( 1.20 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.01 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.34 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.38 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.29 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.24 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.26 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.27 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.18 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.28 sec) h2po4.inp -0.793833783008E+01 OK ( 0.62 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.43 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.66 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.89 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.10 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.08 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.14 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-2 (175 of 270) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-15 (179 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.06 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.05 sec) c_10_BaPtSb.inp - OK ( 0.14 sec) c_10_bB.inp - OK ( 0.30 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.06 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 ( 0.09 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.15 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.09 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.04 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 ( 0.08 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.07 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.06 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 ( 0.09 sec) c_17_bSn.inp - OK ( 0.09 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.11 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.07 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.07 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 ( 0.07 sec) c_17_MoB.inp - OK ( 0.10 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.07 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.07 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sym-1 (172 of 270) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-2 (180 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.63 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.92 sec) H+.inp 0.016349647995117 OK ( 0.67 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.53 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896628 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632423 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.12 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.10 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.02 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.09 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 ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.73 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.87 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.11 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 1.85 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.69 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.46 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.31 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 1.96 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.13 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.10 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-3 (176 of 270) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-2 (181 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137077607 OK ( 8.12 sec) si8_lsd_broy_wc_list.inp 992.1693046316 OK ( 7.59 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824397 OK ( 7.38 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.51 sec) c8_kerker.inp -44.11857062837734 OK ( 1.98 sec) c8_pmix.inp -43.56688833744249 OK ( 2.22 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-6-3 (178 of 270) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-4-2 (182 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.24 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.39 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.33 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.27 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.27 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.38 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.38 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.24 sec) fixed_points.inp 17.200199874623529 OK ( 0.03 sec) mtd_test0.inp -0.752844452890E-02 OK ( 4.86 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 5.34 sec) mtd_test0_cuthill.inp -0.876148634889E-02 OK ( 4.99 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 5.31 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-15 (179 of 270) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-nonscc (183 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581156 OK ( 3.90 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728339 OK ( 7.42 sec) CH3-hybrid-handh-lsd.inp -39.50416074421410 OK ( 6.33 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535602 OK ( 6.62 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303252 OK ( 6.43 sec) NE-hybrid-HSE03-lda.inp -128.91384797314004 OK ( 3.71 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-2 (180 of 270) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-2 (184 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.75 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.42 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 4.68 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 2.83 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 4.82 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 4.42 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.84 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 5.07 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 2.39 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 3.64 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.57 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 5.17 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 4.59 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 3.34 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467934 OK ( 12.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rtp-2 (177 of 270) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-4 (185 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 2.40 sec) HeH-cdft-newton-fd1backward.inp -2.80099283530992 OK ( 2.09 sec) HeH-cdft-newton-fd2.inp -2.71319941543333 OK ( 2.56 sec) HeH-cdft-newton-fd1central.inp -2.76357657102571 OK ( 2.81 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852753612096 OK ( 5.55 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516553 OK ( 1.57 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211832009447 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-4-2 (182 of 270) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-5 (186 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 2.44 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 4.12 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.63 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 4.07 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 15.14 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 11.62 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 11.87 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 2.29 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.04 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.49 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.73 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.72 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.77 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 1.69 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 2.21 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-2 (181 of 270) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-shell-pol (187 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.21 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.48 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.55 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.36 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.39 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.36 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.42 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.43 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.47 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.43 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.56 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.36 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.35 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.52 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.80 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.79 sec) sod.inp 0.119421504330E+02 OK ( 0.17 sec) sod2.inp 0.119421504330E+02 OK ( 0.16 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.08 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.08 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.55 sec) H2O-ST_debug.inp 0.000001978361 OK ( 2.41 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.82 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.86 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.87 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.90 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-2 (184 of 270) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-stress (188 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.81 sec) ch2o-2.inp -5.82159061359820 OK ( 1.75 sec) ch2o-3.inp -5.81373413468792 OK ( 1.73 sec) ch2o-r.inp -5.81373413468792 OK ( 1.80 sec) h2-1.inp -0.70875565358819 OK ( 0.37 sec) h2-2.inp -0.70875565358819 OK ( 0.40 sec) h2-3.inp -0.70875565358819 OK ( 0.42 sec) h2-4.inp -0.71042952969308 OK ( 0.44 sec) h2o-32_1.inp -131.08636939008781 OK ( 2.03 sec) h2o-32_2.inp -131.07999691054357 OK ( 2.19 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.95 sec) h2o-32_4.inp -131.07520911521175 OK ( 3.31 sec) MoS.inp -2.99616182900092 OK ( 1.28 sec) n2.inp -4.86560729572790 OK ( 3.40 sec) s2.inp -4.83731808711857 OK ( 1.72 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.94 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.31 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.98 sec) co2_1.inp -8.55586246566685 OK ( 1.10 sec) co2_2.inp -8.55586246566685 OK ( 1.07 sec) co2_3.inp -8.55586246566685 OK ( 1.36 sec) si_kp1.inp -10.06358203475392 OK ( 3.22 sec) si_kp2.inp - OK ( 7.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/DFTB/regtest-nonscc (183 of 270) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hirshfeld (189 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846597456 OK ( 18.91 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828301787 OK ( 20.27 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269156 OK ( 6.65 sec) Cubic_RPA_CH3.inp -7.414901056475509 OK ( 22.32 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386953102 OK ( 20.88 sec) RPA_kpoints_H2O.inp -17.384612021186232 OK ( 50.36 sec) RPA_kpoints_H2O_batched.inp -17.384612021219077 OK ( 91.09 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519218 OK ( 27.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rpa-cubic-scaling (173 of 270) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-image (190 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.40 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 5.71 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 5.54 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 16.19 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 16.31 sec) o2-gapw-uks-4.inp 0.766167E+03 OK ( 24.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-5 (186 of 270) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-4 (191 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-4 4ring1.inp -596.99320506003107 OK ( 6.10 sec) 4ring2.inp -596.99253742251562 OK ( 6.11 sec) 5ring1.inp -747.21035426295668 OK ( 5.94 sec) 5ring2.inp -747.21035426295691 OK ( 6.24 sec) 5ring3.inp -747.20965558444857 OK ( 6.31 sec) 6ring1.inp -896.90110401255595 OK ( 6.29 sec) 6ring2.inp -896.90118006226942 OK ( 5.56 sec) 6ring3.inp -896.90058084917450 OK ( 9.01 sec) 6ring4.inp -896.90057395777774 OK ( 12.78 sec) 6ring5.inp -896.90289319870578 OK ( 12.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-4 (185 of 270) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-meta (192 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429515687 OK ( 25.81 sec) input_shell.inp -178.836492433076444 OK ( 28.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-shell-pol (187 of 270) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-2 (193 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 2.98 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 3.93 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 4.53 sec) Cu-H2-qmmm-image-3.inp -1.11673069976321 OK ( 5.01 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-image (190 of 270) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-refine-2 (194 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260893 OK ( 2.23 sec) 2gly_IT-NEB-CV.inp -1.78745287532175 OK ( 4.30 sec) 2gly_IT-NEB-CV-res.inp -1.79824935473019 OK ( 1.73 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295102383 OK ( 6.31 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84555602910206 OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-4 (191 of 270) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-2-1 (195 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 28.93 sec) acid_water_meta.inp -79.84585655597084 OK ( 19.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-meta (192 of 270) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-vdw-corr-1 (196 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494483 OK ( 19.00 sec) H2O-02.inp -17.157097357546629 OK ( 16.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-2 (193 of 270) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/DFTB/regtest (197 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316862E-02 OK ( 6.07 sec) LiH-stress-lda-uks.inp -5.41331233587E-02 OK ( 8.92 sec) LiH-stress-pbe-rks.inp 3.10592428839E-01 OK ( 8.83 sec) LiH-stress-pbe-uks.inp 1.15090744259E-01 OK ( 11.78 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 6.19 sec) SiC-stress-tpss.inp 1.33145056111E+00 OK ( 44.97 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 11.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-stress (188 of 270) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/xTB/regtest (198 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 7.48 sec) H2-vib_tc.inp -5.75138548 OK ( 13.22 sec) H2O-2.inp -17.14619644944921 OK ( 6.47 sec) H2O-3.inp -17.14553123442888 OK ( 7.66 sec) H2O-4.inp -17.14677584577017 OK ( 3.67 sec) ZrO.inp -62.20561057734433 OK ( 2.37 sec) Ar-12.inp -21.04251999575884 OK ( 2.51 sec) Ar-13.inp -21.12624107439686 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-2-1 (195 of 270) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-9 (199 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 1.60 sec) htest_2.inp -17.14603641519600 OK ( 3.67 sec) htest_3.inp -17.14603641519601 OK ( 2.97 sec) htest_4.inp -17.14603641519601 OK ( 3.51 sec) htest_5.inp -17.14603641519601 OK ( 2.37 sec) htest_6.inp -17.14603641519601 OK ( 2.29 sec) htest_7.inp -17.13771713041177 OK ( 1.92 sec) htest_8.inp -17.13771713041178 OK ( 2.91 sec) htest_9.inp -17.13771713041179 OK ( 2.00 sec) hlsd_1.inp -16.81101156813315 OK ( 7.18 sec) hlsd_2.inp -16.81101156813314 OK ( 6.04 sec) hlsd_3.inp -16.81101156813314 OK ( 6.04 sec) hlsd_4.inp -16.81101156813313 OK ( 5.44 sec) hlsd_5.inp -16.81101156813314 OK ( 2.77 sec) hlsd_6.inp -16.80070757658132 OK ( 3.40 sec) hlsd_7.inp -16.80070757658134 OK ( 2.64 sec) hlsd_8.inp -16.80070757658133 OK ( 3.41 sec) hlsd_9.inp -16.80070757658132 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hirshfeld (189 of 270) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-gapw (200 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113857 OK ( 14.37 sec) dftd2_t1.inp -0.00291071418172 OK ( 2.02 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.67 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.60 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.43 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.53 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.66 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.83 sec) dftd3src1.inp -0.02610167828267 OK ( 7.19 sec) dftd3src2.inp -0.01190472610032 OK ( 10.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dft-vdw-corr-1 (196 of 270) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-4-1 (201 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 1.82 sec) wdim_nonscc.inp -4.10498450145550 OK ( 1.71 sec) wdimmc_scc.inp -4.07060757309577 OK ( 1.75 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 1.56 sec) epc_1.inp -4.07357205844602 OK ( 1.13 sec) epc_2.inp -4.07355023693330 OK ( 0.82 sec) epc_3.inp -4.10500910796087 OK ( 1.47 sec) epc_4.inp -4.07358020377115 OK ( 1.32 sec) fdeb_1.inp - OK ( 3.82 sec) fdeb_2.inp - OK ( 4.10 sec) fdeb_3.inp - OK ( 3.07 sec) fdeb_4.inp - OK ( 4.57 sec) fdeb_5.inp - OK ( 3.47 sec) fdeb_6.inp - OK ( 4.98 sec) fdeb_7.inp - OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/DFTB/regtest (197 of 270) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-4 (202 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730742 OK ( 3.74 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 3.56 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475015 OK ( 10.23 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-gapw (200 of 270) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/TMC/regtest (203 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905853 OK ( 9.44 sec) C2H4_GRRM.inp -13.92453880694728 OK ( 2.90 sec) h2o_GRRM.inp 1465.664690 OK ( 4.08 sec) C2H4_frozen_GRRM.inp -13.92453880694728 OK ( 3.30 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 3.27 sec) C2H4_SCINE.inp -13.13721155240742 OK ( 3.17 sec) h2o_SCINE.inp 1465.664690 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gpw-9 (199 of 270) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-1 (204 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.62 sec) HeH-cdft-secant.inp -2.43380161367018 OK ( 2.75 sec) HeH-cdft-broyden-bt1.inp -2.43247404298137 OK ( 4.14 sec) HeH-cdft-broyden-bt2.inp -2.43226496743107 OK ( 3.95 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791022321 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-4-1 (201 of 270) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-chi-1 (205 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 1.15 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.91 sec) wdimmc_scc.inp -5.76659939309740 OK ( 1.03 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 1.08 sec) epc_1.inp -5.77019903377017 OK ( 1.12 sec) epc_2.inp -5.77017237051011 OK ( 0.80 sec) epc_3.inp -5.77019903377017 OK ( 1.29 sec) epc_4.inp -5.77021119370206 OK ( 1.26 sec) fdeb_1.inp - OK ( 5.10 sec) fdeb_2.inp - OK ( 3.78 sec) fdeb_3.inp - OK ( 3.64 sec) fdeb_4.inp - OK ( 4.60 sec) fdeb_5.inp - OK ( 3.72 sec) fdeb_6.inp - OK ( 4.82 sec) fdeb_7.inp - OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/xTB/regtest (198 of 270) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-14 (206 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.09 sec) TMC_prot_reorder.inp 4.7761910846989570 OK ( 0.58 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.23 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.12 sec) TMC_NPT.inp 4.4183527090890538 OK ( 0.21 sec) TMC_NPT_2pot.inp 4.7682876287348162 OK ( 0.62 sec) TMC_NPT_2pot_2.inp 4.7658426157334590 OK ( 0.54 sec) TMC_NPT_2pot_PT.inp 4.7855708318741721 OK ( 0.31 sec) TMC_sub_box.inp - OK ( 0.49 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.06 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/TMC/regtest (203 of 270) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-10 (207 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.27 sec) crys_per_qmmm_anal.inp -0.03306937253982 OK ( 2.37 sec) crys_per_qmmm_spln.inp -0.03306936689271 OK ( 2.34 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.76 sec) acn-qmmm-re.inp -14.78512402428117 OK ( 2.90 sec) acn-conn-1.inp -291.88277947831443 OK ( 11.16 sec) wat_nacl.inp -16.691503876245207 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-4 (202 of 270) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-refine (208 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 4.68 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 4.57 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 6.86 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601363 OK ( 5.66 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 7.32 sec) o2_ot_chol_diis_1.inp -31.82229826058809 OK ( 5.28 sec) o2_ot_lwdn_1.inp -31.70373819277471 OK ( 5.65 sec) o2_ot_lwdn_diis_1.inp -31.81621403029273 OK ( 4.91 sec) h2o_ot_precond_2.inp -15.99989407904096 OK ( 1.34 sec) h2o_ot_precond_3.inp -15.99989407904096 OK ( 1.47 sec) h2o_ot_precond_5.inp -15.99918948167227 OK ( 1.42 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 1.37 sec) h2o_ot_precond_7.inp -15.97103079420196 OK ( 1.37 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 1.49 sec) h2o_ot_precond_10.inp -16.03148125390916 OK ( 1.41 sec) h2o_ot_precond_11.inp -16.03148125390916 OK ( 1.46 sec) no_ot_precond_2.inp -24.42342773822943 OK ( 4.77 sec) no_ot_precond_3.inp -24.42342773822944 OK ( 4.96 sec) no_ot_precond_5.inp -24.52785846600652 OK ( 4.42 sec) no_ot_precond_6.inp -24.52785846600653 OK ( 4.62 sec) no_ot_precond_7.inp -24.50843741735983 OK ( 4.54 sec) no_ot_precond_8.inp -24.50843741735983 OK ( 4.82 sec) no_ot_precond_10.inp -24.51330398781547 OK ( 4.54 sec) no_ot_precond_11.inp -24.51330398781547 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-refine-2 (194 of 270) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-1 (209 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.27 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.37 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.36 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.30 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.35 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.26 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.38 sec) gmax.inp -0.108299222629E+01 OK ( 0.33 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.13 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.67 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.71 sec) argon.inp -0.211229963864E+00 OK ( 0.81 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.63 sec) water_1.inp 0.374760458659E-02 OK ( 1.29 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.53 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.35 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.43 sec) water_2.inp 0.268336530288E-02 OK ( 1.35 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-1-1 (204 of 270) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/SE/regtest_2 (210 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 7.04 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 6.83 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 18.15 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 16.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-chi-1 (205 of 270) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-1 (211 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.13 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.18 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.20 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.91 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.81 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.88 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.93 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.42 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.95 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.98 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.18 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.73 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.70 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-10 (207 of 270) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-2 (212 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.57 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.85 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.68 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.75 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.85 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.808816509404E+00 OK ( 2.07 sec) imp_test_11.inp 0.804574647188983 OK ( 0.03 sec) imp_test_12.inp 0.804574647188983 OK ( 0.05 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.03 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.28 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.42 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.32 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.36 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.30 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.29 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.29 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.33 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-14 (206 of 270) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-2-erf (213 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235006967 OK ( 6.86 sec) Li.inp -7.442887463667539 OK ( 11.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mp2-1 (211 of 270) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-md-lgvregion (214 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 2.94 sec) water-cdft-1.inp 7.980507208154 OK ( 1.58 sec) water-cdft-2.inp 7.980507208154 OK ( 1.60 sec) water-cdft-3.inp 7.980507208154 OK ( 1.81 sec) water-cdft-4.inp 7.980507208154 OK ( 1.82 sec) water-cdft-5.inp 7.980507208154 OK ( 1.77 sec) water-cdft-6.inp 7.980507208154 OK ( 1.38 sec) water-cdft-9.inp 9.993315307080 OK ( 6.94 sec) water-cdft-7.inp 7.895327942825 OK ( 1.93 sec) water-cdft-8.inp 7.980463707323 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-1 (209 of 270) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-2-swave (215 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 2.53 sec) NO2-ROKS.inp -203.77833570926830 OK ( 6.14 sec) C-levelshift.inp -37.44694658478043 OK ( 2.63 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.01 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-gapw-2 (212 of 270) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-8 (216 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 2.04 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 2.88 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 2.66 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 2.84 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 2.45 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 2.27 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 2.23 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 2.40 sec) Si_tersoff_qmmm.inp -3418.06809308961238 OK ( 13.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/SE/regtest_2 (210 of 270) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-2 (217 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623749 OK ( 4.48 sec) h2o_ot_refine_2.inp -17.09533893327906 OK ( 4.49 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 4.35 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 4.12 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 6.29 sec) o2_ot_refine_2.inp -31.29867256671336 OK ( 6.46 sec) o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 5.98 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 6.22 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 5.13 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-refine (208 of 270) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-eda (218 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 22.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-eda (218 of 270) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-gauss (219 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.19 sec) G87_2.inp -0.145433971013E+01 OK ( 2.10 sec) G96.inp -0.136974966200E+01 OK ( 2.31 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.61 sec) water.inp -0.217671791223E-04 OK ( 1.31 sec) water_vel.inp 0.326955141887E-03 OK ( 1.27 sec) water_2.inp 0.210987116850E-02 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-8 (216 of 270) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-3 (220 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030229 OK ( 6.36 sec) langevin_regions-2.inp -34.29678091855074 OK ( 5.70 sec) langevin_regions-3.inp -34.28350497030604 OK ( 5.45 sec) langevin_regions-4.inp -34.28727330165427 OK ( 5.88 sec) langevin_regions-5.inp -34.36743843099364 OK ( 7.75 sec) langevin_regions-6.inp -34.36335813030901 OK ( 7.57 sec) langevin_regions-7.inp -34.37404120268278 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-md-lgvregion (214 of 270) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-epr-2 (221 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796131 OK ( 1.34 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195512 OK ( 1.46 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861444 OK ( 1.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633613 OK ( 1.33 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229929 OK ( 1.25 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 1.15 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584140 OK ( 1.24 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178051 OK ( 1.25 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125532 OK ( 1.52 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164519 OK ( 1.19 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554816 OK ( 1.48 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093018 OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138501 OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 2.83 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145999 OK ( 2.35 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 2.93 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-2-erf (213 of 270) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-1-vib (222 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744061 OK ( 1.16 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733209 OK ( 1.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723887 OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 1.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 1.40 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974048 OK ( 1.45 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888066 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 1.53 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716510 OK ( 1.46 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531943 OK ( 1.18 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491298 OK ( 1.53 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 1.50 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 2.08 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-2-swave (215 of 270) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-elpa-qr (223 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.94 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.92 sec) H-noconstraint.inp -0.45734465780303 OK ( 1.02 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.07 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.27 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.09 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.96 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.11 sec) HeH-cdft-5.inp 0.1451730892981 OK ( 1.23 sec) HeH-cdft-6.inp 0.1451730892981 OK ( 1.49 sec) HeH-cdft-7.inp 0.1451730892983 OK ( 1.15 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.89 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-2 (217 of 270) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-all-electron (224 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 6.14 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 6.21 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 6.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-elpa-qr (223 of 270) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-1 (225 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 4.27 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 4.55 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 9.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-all-electron (224 of 270) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FARMING/regtest-1 (226 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881077 OK ( 4.76 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.81 sec) wfn_ex3.inp -636.12635356502744 OK ( 9.37 sec) wfn_ex4.inp -636.12635359100341 OK ( 6.62 sec) H2O-4.inp -636.04298707892792 OK ( 8.92 sec) LiH.inp 1.04528094398E+01 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-3 (220 of 270) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/TMC/regtest_ana_post_proc (227 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 26.11 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 7.42 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 9.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-epr-2 (221 of 270) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FE/regtest-1 (228 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.08 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 ( 0.03 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.03 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.04 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.02 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 ( 0.02 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.03 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.02 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.03 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.04 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.03 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.03 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.03 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-gauss (219 of 270) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-9 (229 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088589 OK ( 3.48 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104167 OK ( 3.65 sec) H2O-hybrid-pbe0.inp -76.31995335312681 OK ( 3.26 sec) H2O-hybrid-b3lyp.inp -76.37338940401865 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hybrid-1 (225 of 270) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-refine-3 (230 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.28 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.06 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.07 sec) TMC_ana_dip_cl.inp - OK ( 0.07 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.08 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.09 sec) TMC_ana_extend_trajectory.inp - OK ( 0.32 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/TMC/regtest_ana_post_proc (227 of 270) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-11 (231 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 6.10 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 6.66 sec) vib-mixed.inp 2160.693948 OK ( 9.86 sec) dip-mixed.inp -17.248506334912918 OK ( 4.98 sec) vib-int-mixed.inp 2284.489403 OK ( 17.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-1-vib (222 of 270) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-as (232 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.49 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.57 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FE/regtest-1 (228 of 270) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rtp-1 (233 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.87 sec) farming-2.inp - OK ( 2.18 sec) farming-3.inp - OK ( 0.86 sec) farming-4.inp - OK ( 2.07 sec) farming-5.inp - OK ( 2.05 sec) farming-6.inp - OK ( 0.79 sec) farming-7.inp - OK ( 1.52 sec) farming-8.inp - OK ( 1.08 sec) farming-9.inp - OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FARMING/regtest-1 (226 of 270) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-13 (234 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-as h2o.inp -17.12434837130644 OK ( 3.84 sec) be.inp -14.49107600944335 OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-as (232 of 270) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-3 (235 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.79 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.66 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.65 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.52 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.64 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.52 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.70 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-9 (229 of 270) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-2 (236 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 4.15 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.12 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.09 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 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 ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-13 (234 of 270) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-3-1 (237 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 3.48 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 2.33 sec) H2-rtp.inp -0.90223968349592 OK ( 2.79 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.40 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.66 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-rtp-1 (233 of 270) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mom-1 (238 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.48 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.55 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.48 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-11 (231 of 270) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-1 (239 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 10.63 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.63 sec) no-gapw-nics.inp 0.165144E+05 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-3 (235 of 270) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-3 (240 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568774919 OK ( 1.12 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 0.94 sec) 2gly_EB-NEB.inp 49.32408422891405 OK ( 1.12 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-1 (239 of 270) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/optimize_input/regtest-1 (241 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.05 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 2.49 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 3.19 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573878 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-cdft-3-1 (237 of 270) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-spin-spin-1 (242 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.14 sec) 2gly_DIIS-NEB.inp -2.62726002521100 OK ( 0.80 sec) 2gly_DIIS-SD-NEB.inp -0.92697352466475 OK ( 0.71 sec) 2gly_DIIS-SD-2.inp -1.06490775446355 OK ( 0.84 sec) 2gly_DIIS-DNEB.inp -1.91989337360664 OK ( 0.94 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-2 (236 of 270) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-properties/resp (243 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.13 sec) driver.inp 0.1072347063760515E+03 OK ( 0.46 sec) driver-restart.inp 0.1076965059321601E+03 OK ( 0.72 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/optimize_input/regtest-1 (241 of 270) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-2 (244 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153418 OK ( 1.53 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 1.65 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 1.41 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 1.44 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-pao-3 (240 of 270) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-1 (245 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683765 OK ( 3.96 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683765 OK ( 3.80 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232907 OK ( 5.64 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232895 OK ( 5.46 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 4.28 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 3.88 sec) o2_ot_refine_3.inp -31.60858514413055 OK ( 5.38 sec) o2_ot_refine_4.inp -31.58768162895353 OK ( 5.12 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 1.33 sec) h2o_ot_precond_2.inp -16.06790080254982 OK ( 1.67 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 1.29 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ot-refine-3 (230 of 270) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-field (246 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-field efield.inp - OK ( 0.36 sec) dfield.inp - OK ( 0.75 sec) efield_md.inp 0.374760458659E-02 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-field (246 of 270) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FE/regtest-3 (247 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.77 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nmr-2 (244 of 270) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-optbas (248 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.82 sec) H-0.inp -0.319258384771667 OK ( 0.49 sec) H2-0.inp -0.993280881213762 OK ( 0.79 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744973 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SE/regtest-3-1 (245 of 270) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-elpa (249 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418280 OK ( 3.16 sec) h2o_pbe_mom_s1.inp -16.95846444426305 OK ( 3.72 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 3.26 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 3.33 sec) h2o_pbe_t1.inp -16.96729857610820 OK ( 4.42 sec) h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 5.55 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-mom-1 (238 of 270) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-linearscaling (250 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.90 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FE/regtest-3 (247 of 270) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SWARM/regtest-glbopt-1 (251 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 5.41 sec) CH3OH_periodic.inp 2.456029 OK ( 5.86 sec) graphite.inp -1.073313 OK ( 2.02 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 5.35 sec) graphite_REPEAT.inp 0.006058 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-properties/resp (243 of 270) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/TAMC/regtest (252 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-elpa (249 of 270) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS (253 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 3.48 sec) ch4-gapw-issc-2.inp 0.1124132863262017E+01 OK ( 5.28 sec) no-gapw-issc-1.inp 0.2411285287421165E+03 OK ( 6.12 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.14 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 4.07 sec) he-polar-1.inp 0.136258E+02 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-spin-spin-1 (242 of 270) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-3 (254 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS C.inp -5.33863059845551 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS (253 of 270) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lsroks (255 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.31 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.24 sec) LJ10_mincrawl_1.inp -0.28422031E-01 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/SWARM/regtest-glbopt-1 (251 of 270) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-lrigpw (256 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845318 OK ( 5.13 sec) opt-1.inp -.46916008E+03 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-optbas (248 of 270) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FE/regtest-2 (257 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.76 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NEB/regtest-3 (254 of 270) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-fftw (258 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/FE/regtest-2 (257 of 270) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-libxc (259 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983244 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-fftw (258 of 270) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sto (260 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/TAMC/regtest dimer.inp -31.336010756210747 OK ( 12.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/TAMC/regtest (252 of 270) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-laplace-mp2-cubic (261 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097650 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QMMM/QS/regtest-lrigpw (256 of 270) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-4 (262 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 3.24 sec) w3-filter.inp -51.14051793253662 OK ( 6.57 sec) w3-filter-2.inp -78.30555080313489 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-linearscaling (250 of 270) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-trustr (263 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lsroks O2.inp -31.43642997434295 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-lsroks (255 of 270) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nlmo (264 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/ATOM/regtest-libxc (259 of 270) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-ri (265 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sto H2O_t1.inp -75.65968909943719 OK ( 12.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-sto (260 of 270) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-gal19 (266 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171420 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-gal19 (266 of 270) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NNP/regtest-1 (267 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 20.10 sec) Si-nlmos.inp 118.5296581662 OK ( 16.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-nlmo (264 of 270) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-as-1 (268 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 2.58 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.22 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 2.87 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 17.10 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 2.99 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/NNP/regtest-1 (267 of 270) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-spgr (269 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910466 OK ( 1.25 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 2.20 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 2.61 sec) H2O-dft-ls-PROOT4.inp -17.031737702676050 OK ( 1.51 sec) H2O-dft-ls-PROOT5.inp -17.031737600350333 OK ( 1.66 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154338 OK ( 2.26 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 2.07 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154338 OK ( 1.65 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154274 OK ( 1.46 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160790 OK ( 1.72 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910466 OK ( 1.39 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 1.43 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154349 OK ( 1.44 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154342 OK ( 1.46 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154345 OK ( 1.28 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154342 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-dm-ls-scf-4 (262 of 270) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-spgr (270 of 270) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.46 sec) zro_print_atoms.inp - OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/Fist/regtest-spgr (270 of 270) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-spgr copper.inp 225 OK ( 2.56 sec) quartz.inp 154 OK ( 7.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-spgr (269 of 270) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719887 OK ( 26.48 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943499 OK ( 23.65 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943497 OK ( 22.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-ri-laplace-mp2-cubic (261 of 270) done in 82.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 14.77 sec) FHchain-dogleg.inp -99.282984855904004 OK ( 34.36 sec) water-ionic-md-cauchy.inp -33.942337065602850 OK ( 6.74 sec) ice-block-diag-trustr.inp -137.557304501038288 OK ( 18.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-almo-trustr (263 of 270) done in 85.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 3.63 sec) h2_gapw_2-2.inp 4.08762365 OK ( 3.54 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 3.73 sec) h2_gapw_2-3.inp 6.34129968 OK ( 3.84 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 4.09 sec) h2_gapw_2-4.inp 10.57997133 OK ( 4.09 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 2.93 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.43 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 2.56 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.60 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 2.75 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.75 sec) h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 2.33 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.13 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 2.23 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.24 sec) h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 2.47 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.56 sec) h2o_gapw_2-2.inp -76.01197041050612 OK ( 3.73 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.87 sec) ch2_gapw_2-3.inp -38.91914381184117 OK ( 6.01 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.93 sec) ch2_gapw_pp_2-3.inp -6.51646227467055 OK ( 6.06 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.85 sec) ch2_gpw_pp_2-3.inp -6.51682932586236 OK ( 5.77 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-as-1 (268 of 270) done in 144.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358825 OK ( 40.92 sec) H2O-hfx-identity.inp -75.70775582871269 OK ( 35.57 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303457829 OK ( 20.46 sec) H2O-hybrid-b3lyp.inp -76.15358900493831 OK ( 24.72 sec) CH-hfx-ri-mo.inp -37.91967383839897 OK ( 8.33 sec) CH-hfx-ri-rho.inp -38.26006228356536 OK ( 28.06 sec) CH3-ADMM.inp -7.36918928538478 OK ( 11.93 sec) CH3-hfx-converged.inp -7.21317273075426 OK ( 36.09 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949205262 OK ( 25.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/tests/QS/regtest-hfx-ri (265 of 270) done in 251.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2021-03-06_19-13-51 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=182.67, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=49.051400000000086, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=38.541799999999895, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=25.381499999999924, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=17.138000000000012, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=9.756000000000004, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3438 Total number of tests 3438 GREPME 0 0 3438 0 3438 X Summary: correct: 3438 / 3438; 90min Status: OK -------------------------------------------------------------------------- Regtest took 5390.00 seconds. -------------------------------------------------------------------------- Sat Mar 6 20:43:40 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-03-06 20:43:40+00:00