StartDate: 2020-04-09 16:53:24+00:00 CpuId: 24x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm GpuId: 1x Tesla P4 CommitSHA: 3265c5692bbd1adbb187f80ab95abbf9202b6582 CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitSubject: DBCSR update: changes in tensor API (#842) 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 ========== Submodule path 'exts/dbcsr': checked out '3c72df65e29be25fd3b000d59df65d28a6089974' CommitSHA: 3265c5692bbd1adbb187f80ab95abbf9202b6582 CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitSubject: DBCSR update: changes in tensor API (#842) ========== 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 Thu Apr 9 17:04:21 UTC 2020 configuration: local_cuda-psmp regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21 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: 3265c5692bbd1adbb187f80ab95abbf9202b6582 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: c27fff438bb0124c854962b9fa4eb4b3b1b40030 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 3c72df65e29be25fd3b000d59df65d28a6089974 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitAuthorEmail: patrick.seewald@gmail.com CommitSubject: DBCSR update: changes in tensor API (#842) --------------------------- 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 362370 362370 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__ACC -D__DBCSR_ACC -D__PW_CUDA -D__LIBXSMM -D__parallel -D__MKL -D__SCALAPACK -D__FFTW3 -D__SPFFT -D__LIBINT -D__LIBXC -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -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 -Werror=uninitialized -Wno-maybe-uninitialized -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/SpFFT-0.9.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/sirius-6.4.4/include/cuda -std=c99 -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/SpFFT-0.9.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/sirius-6.4.4/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/usr/lib' -Wl,-rpath='/usr/lib' -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/SpFFT-0.9.10/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/cuda' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/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/sirius-6.4.4/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.4.4/lib/cuda' -L'/usr/local/cuda-10.1/targets/x86_64-linux/lib' -Wl,-rpath='/usr/local/cuda-10.1/targets/x86_64-linux/lib' -L'/usr/local/cuda-10.1/targets/x86_64-linux/lib/stubs' -Wl,-rpath='/usr/local/cuda-10.1/targets/x86_64-linux/lib/stubs' LIBS = -lsirius -lcusolver -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lspfft -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_scalapack_lp64.so -Wl,--start-group /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_gf_lp64.so /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.so /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.so /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so -Wl,--end-group -lpthread -lm -ldl -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 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 7.5.0-3ubuntu1~18.04) 7.5.0 Copyright (C) 2017 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 7.5.0-3ubuntu1~18.04) 7.5.0 Copyright (C) 2017 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) 2005-2019 NVIDIA Corporation Built on Sun_Jul_28_19:07:16_PDT_2019 Cuda compilation tools, release 10.1, V10.1.243 =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc11 (Development Version) ---------------------------- 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-2020-04-09_17-04-21/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 (0x00007ffd277f4000) libcusolver.so.10 => /usr/local/cuda/lib64/libcusolver.so.10 (0x00007f789460d000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f78940b2000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f7893e66000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f78939e7000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f78937ac000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f78935a8000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f7893389000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f7890ebb000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f7890a94000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f789088d000) libmpich.so.0 => /usr/lib/libmpich.so.0 (0x00007f78903d7000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_scalapack_lp64.so (0x00007f788facf000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_gf_lp64.so (0x00007f788ef5f000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.so (0x00007f788d9c6000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.so (0x00007f78896f1000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x00007f78894af000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f78890d0000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f7888d32000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f78889a9000) libcudart.so.10.1 => /usr/local/cuda/lib64/libcudart.so.10.1 (0x00007f788872d000) libnvrtc.so.10.1 => /usr/local/cuda/lib64/libnvrtc.so.10.1 (0x00007f7886fbd000) libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f7885e48000) libcufft.so.10 => /usr/local/cuda/lib64/libcufft.so.10 (0x00007f787d80e000) libcublas.so.10 => /usr/lib/x86_64-linux-gnu/libcublas.so.10 (0x00007f7879a73000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f787986b000) libmpichfort.so.0 => /usr/lib/libmpichfort.so.0 (0x00007f7879633000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f7879404000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f78791ec000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f7878dfb000) /lib64/ld-linux-x86-64.so.2 (0x00007f78a426a000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f7878bde000) libcr.so.0 => /usr/lib/libcr.so.0 (0x00007f78789d3000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f7878793000) libnvidia-fatbinaryloader.so.418.67 => /usr/lib/x86_64-linux-gnu/libnvidia-fatbinaryloader.so.418.67 (0x00007f7878545000) libcublasLt.so.10 => /usr/lib/x86_64-linux-gnu/libcublasLt.so.10 (0x00007f78766a1000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack acc pw_cuda xsmm dbcsr_acc spglib mkl sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa 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 QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/test/UNIT/parallel_rng_types_unittest (1 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/UNIT/parallel_rng_types_unittest (1 of 255) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/test/UNIT/libcp2k_unittest (2 of 255) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-corr_dipm (3 of 255) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-gapw (4 of 255) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rs-dhft (5 of 255) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sos-mp2-lr (6 of 255) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rpa-lr (7 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/UNIT/libcp2k_unittest (2 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-lr (8 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025427 OK ( 5.90 sec) run-corr_dipm-UKS.inp 0.0002023506 OK ( 11.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-corr_dipm (3 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-xastdp (9 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143467 OK ( 10.83 sec) H2O-srLDAlrMP2.inp -14.953293495365930 OK ( 8.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rs-dhft (5 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-negf (10 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661929 OK ( 18.45 sec) H2O-sos-mp2-lr.inp -16.861066997408109 OK ( 12.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sos-mp2-lr (6 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-negf-fft (11 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-negf li_chain.inp - OK ( 16.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-negf (10 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-rpa-axk (12 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265928 OK ( 7.03 sec) H2O-mp2-gpw-lr.inp -16.964068900743456 OK ( 8.01 sec) H2O-ri-mp2-lr.inp -16.861821881785893 OK ( 9.62 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 20.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-lr (8 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-rpa-rse (13 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 20.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-negf-fft (11 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-hirshfeld-2 (14 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775050 OK ( 10.88 sec) Cubic_RPA_RSE_H2.inp -1.174785704119884 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-rpa-rse (13 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-hirshfeld (15 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621548 OK ( 10.38 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018873 OK ( 13.84 sec) H2O-rpa-axk-lr.inp -16.840956522842863 OK ( 18.41 sec) H2O-rpa-cubic-lr.inp -16.867724875643489 OK ( 16.19 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754199 OK ( 13.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rpa-lr (7 of 255) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SIRIUS/regtest-1 (16 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.41 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 1.52 sec) HeH-cdft-state-2.inp 1.849710969900 OK ( 2.65 sec) HeH-mixed-cdft-1.inp 204.357138289191 OK ( 1.26 sec) HeH-mixed-cdft-2.inp 154.149819064032 OK ( 1.21 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 1.43 sec) HeH-mixed-cdft-8.inp 204.357138289191 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-hirshfeld-2 (14 of 255) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-embed (17 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411404915 OK ( 24.45 sec) RPA_AXK_H2O_svd.inp -17.230359328505628 OK ( 23.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-rpa-axk (12 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pod (18 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 2.11 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.28 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.25 sec) HeH-cdft-1.inp 1.135281644087 OK ( 1.05 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.21 sec) HeH-cdft-3.inp 1.197176189448 OK ( 1.20 sec) HeH-cdft-4.inp 1.567706385954 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-hirshfeld (15 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-debug-1 (19 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918416 OK ( 13.84 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918418 OK ( 12.97 sec) CH3-BP-CAUCHY.inp -7.34857884918413 OK ( 13.04 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959432 OK ( 10.35 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 6.73 sec) H2O-ADMMP-OPTX.inp -16.84585714177489 OK ( 5.41 sec) O2-triplet-ADMMS.inp -31.32005439187354 OK ( 31.04 sec) MD-1.inp -8.05212222523915 OK ( 22.71 sec) H2-geo-ALL.inp -1.15504228285523 OK ( 14.23 sec) MD-2-ALL.inp -8.05318572119920 OK ( 18.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-gapw (4 of 255) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-debug-2 (20 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 8.25 sec) hellium-pbe-4A.inp -4.96152027219957 OK ( 13.98 sec) hellium-pbe-5A.inp -4.96149931113832 OK ( 13.05 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 12.77 sec) furane-pbe-4A.inp -80.83277822270709 OK ( 25.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pod (18 of 255) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-debug-3 (21 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 6.04 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.42 sec) H2O-B3LYP-full.inp 519.570612 OK ( 10.46 sec) H2O-B3LYP-full-restart.inp - OK ( 2.09 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 12.42 sec) Ne-pbc-truncated.inp 890.773794 OK ( 7.33 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 7.45 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 6.28 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 6.77 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 6.19 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 24.74 sec) CH3-PBE-uks.inp 265.243341 OK ( 23.45 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.96 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-xastdp (9 of 255) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-diag (22 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SIRIUS/regtest-1 Au.inp -147.225566687792735 OK ( 18.48 sec) Fe.inp -253.637351919519915 OK ( 12.99 sec) Fe_dos.inp -253.637351919519915 OK ( 13.14 sec) He-full-potential.inp -2.834735469130228 OK ( 43.22 sec) SrVO.inp -156.376729566214181 OK ( 15.20 sec) LiF.inp -36.658529434175350 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SIRIUS/regtest-1 (16 of 255) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-1 (23 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 13.33 sec) h2o_polar.inp 0.164538039001E+02 OK ( 17.03 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 12.30 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 13.17 sec) h2o_gga.inp 0.163373158129E+02 OK ( 33.66 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 37.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-debug-1 (19 of 255) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-2 (24 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 40.25 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 37.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-debug-3 (21 of 255) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-3 (25 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.97 sec) ch2o_geo.inp -7.84652942485171 OK ( 1.79 sec) ch2o_lsd.inp -7.19650182424155 OK ( 5.30 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.81 sec) tmol.inp -41.90853885813242 OK ( 4.61 sec) h2.inp -1.03458111733093 OK ( 1.07 sec) h2o-md.inp -185.14802701318166 OK ( 10.14 sec) h2o_str.inp -5.76547341028092 OK ( 4.62 sec) h2o-atprop.inp -185.16704903931216 OK ( 9.06 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.85 sec) si_geo.inp -14.55678348854959 OK ( 3.37 sec) si_kp.inp -14.75431646498810 OK ( 19.10 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-1 (23 of 255) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-4 (26 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331342715E+02 OK ( 39.70 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 36.82 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 17.91 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 41.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-debug-2 (20 of 255) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-5 (27 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.93 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 4.63 sec) H2O-field.inp - OK ( 8.15 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.82 sec) HF-field.inp -5.62817044142932 OK ( 2.73 sec) HF-field-gopt.inp -5.66007154645108 OK ( 2.33 sec) HF-field-debug.inp - OK ( 9.54 sec) HF-dfilter-debug.inp - OK ( 5.83 sec) HF-dfield-gopt.inp -5.66113975866984 OK ( 2.60 sec) HF-dfield.inp -5.66099020967573 OK ( 1.87 sec) HF-dfield-debug.inp - OK ( 5.15 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.90 sec) HF-loc-field-gopt.inp -5.66976248347102 OK ( 2.88 sec) HF-loc-field-debug.inp - OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-2 (24 of 255) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-strong (28 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 5.95 sec) He2-cdft-diag-1.inp -4.526329437291807 OK ( 4.43 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 4.33 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 4.29 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 3.92 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 3.90 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 4.36 sec) He2-mixed-cdft-diag-6.inp 34.273313989930 OK ( 4.44 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 3.94 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113583343 OK ( 4.06 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418733574 OK ( 4.15 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100789954570 OK ( 4.49 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520219 OK ( 12.33 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492481 OK ( 11.56 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075429992 OK ( 14.47 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176875 OK ( 13.88 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401446 OK ( 9.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-diag (22 of 255) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-5 (29 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 1.54 sec) h2o_rtp.inp -5.76549019125163 OK ( 6.87 sec) h2o_emd.inp -5.76683221361977 OK ( 5.87 sec) si8_wan.inp -14.36403406798006 OK ( 2.81 sec) si_kp.inp -14.75266668089113 OK ( 2.95 sec) tmol.inp -41.90853885813244 OK ( 7.97 sec) ch2o.inp -7.84456570305608 OK ( 0.98 sec) ch2o_print.inp -7.84456570305608 OK ( 3.23 sec) ch2o_cube.inp -7.84456570305608 OK ( 2.07 sec) ch2o_dens.inp -7.84456570305608 OK ( 2.21 sec) ch2o_loc.inp -13.55045387785748 OK ( 6.79 sec) ch2o_mos.inp -7.84456570305607 OK ( 2.12 sec) si_print.inp -14.75266668088228 OK ( 2.24 sec) si_band.inp -14.75266668088228 OK ( 2.20 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 1.30 sec) graphite-stm.inp -7.91352193418519 OK ( 7.41 sec) si_dos.inp -14.75266668088228 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-3 (25 of 255) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Pimd/regtest-1 (30 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891764 OK ( 9.46 sec) bn.inp -50.599959228858147 OK ( 6.51 sec) BNH2-sheet.inp -13.641848381243719 OK ( 10.72 sec) FH-chain.strong.inp -98.638850796080760 OK ( 7.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-strong (28 of 255) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Pimd/regtest-2 (31 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385553674 OK ( 19.90 sec) H2O_H2_pbe_mp2.inp -18.317851247003730 OK ( 33.13 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577997 OK ( 25.21 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908446 OK ( 52.63 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711926 OK ( 8.96 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558190 OK ( 9.18 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 13.33 sec) H2O_H2_pbe_grid.inp -18.324624975505767 OK ( 18.63 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 7.74 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 7.55 sec) H_H_given_embed.inp -0.490806789474798 OK ( 3.09 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766016 OK ( 26.63 sec) H2O_H2_pbe_FAB.inp -18.382658543409768 OK ( 26.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-embed (17 of 255) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-grad (32 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 3.61 sec) H2O-32-xtb-ls-2.inp -46.150675466684625 OK ( 2.26 sec) H2O-32-xtb-ls-3.inp -92.315985245115897 OK ( 2.08 sec) H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 2.52 sec) H2O-32-xtb-ls-5.inp -92.315984901303707 OK ( 2.62 sec) H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 2.67 sec) H2O-32-xtb-ls-7.inp -92.315984880743017 OK ( 2.26 sec) H2O-32-xtb-ls-8.inp -92.315984904028042 OK ( 2.67 sec) H2O-xtb-tc2-1.inp -92.315984177974357 OK ( 2.36 sec) H2O-xtb-tc2-2.inp -92.315984177975039 OK ( 2.37 sec) H2O-32-xtb-trs4.inp -46.150675498716275 OK ( 1.94 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716275 OK ( 2.09 sec) h2o_vib.inp 1465.664690 OK ( 4.05 sec) tmol.inp -41.908538858132438 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-4 (26 of 255) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kp-2 (33 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102481 OK ( 2.04 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 2.77 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 4.03 sec) He2H-cdft-state-2a.inp 1.994632273696 OK ( 3.90 sec) He2H-cdft-state-2b.inp 1.852668458834 OK ( 2.59 sec) He2H-mixed-cdft-1.inp -6.84813719598770 OK ( 2.64 sec) He2H-mixed-cdft-2.inp -7.90368524169447 OK ( 2.28 sec) He2H-mixed-cdft-3.inp -5.78009324693625 OK ( 1.88 sec) He2H-mixed-cdft-4.inp -6.73674733893308 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-5 (29 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-2 (34 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 48.87 sec) ice.inp -46.31849039679943 OK ( 10.68 sec) ice2.inp -46.30633640977953 OK ( 16.28 sec) Ru_geo.inp -7.01246011346122 OK ( 11.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/xTB/regtest-5 (27 of 255) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt-2 (35 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034889 OK ( 15.26 sec) H2O_grad_gpw.inp -16.990049474749366 OK ( 16.82 sec) H2_H2_no_freeHFX.inp -2.307711033963851 OK ( 5.47 sec) O2_dyn.inp -31.519145469519408 OK ( 13.66 sec) O2_dyn_mme.inp 0.50585916 OK ( 25.67 sec) CH_dyn_screen.inp -5.700371305125582 OK ( 12.38 sec) MOM_MP2_geoopt.inp -13.969020213422196 OK ( 18.57 sec) H2O_MD_mme.inp -17.056807611794618 OK ( 24.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-grad (32 of 255) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt-3 (36 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 29.87 sec) Ar_2.inp -1055.79170847234900 OK ( 2.31 sec) Ar_3.inp -1055.30526447111015 OK ( 2.37 sec) Al_1_4.inp -8.27931596226316 OK ( 12.45 sec) H_sym.inp - OK ( 1.26 sec) cc1.inp -45.64761389790399 OK ( 13.69 sec) cc2.inp -46.03625569798440 OK ( 13.67 sec) C_bs.inp -11.26359819449280 OK ( 1.87 sec) C_band1.inp -45.08915810859659 OK ( 5.49 sec) C_band2.inp -45.08915810859657 OK ( 5.01 sec) C_band3.inp -45.08903830930046 OK ( 8.83 sec) ccn1.inp 12.8455 OK ( 5.82 sec) ccn2.inp 12.8456 OK ( 7.06 sec) ccn3.inp 3.7586 OK ( 2.87 sec) ccn4.inp 3.7586 OK ( 3.67 sec) cc2_lri.inp -55.63725191422080 OK ( 8.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kp-2 (33 of 255) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-p-efield (37 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 20.89 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 18.44 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 25.53 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 20.63 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 25.39 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 21.90 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 15.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt-2 (35 of 255) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-stress (38 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 15.06 sec) ch2o_t2.inp 0.241502E+00 OK ( 18.63 sec) ch2o_t3.inp 0.183087E+00 OK ( 12.58 sec) ch2o_t4.inp 0.241502E+00 OK ( 9.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt-3 (36 of 255) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-rpa (39 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190781E-003 OK ( 33.31 sec) water-micro-helium-therminit.inp 1.0713749938279448E-003 OK ( 33.12 sec) w512_pint_nose.inp 9.5780711530209039 OK ( 2.65 sec) w512_pint_gle.inp -3.5646497002020836 OK ( 2.85 sec) w512_pint_pile.inp 3.1079980573534218 OK ( 3.20 sec) w512_pint_piglet.inp 218.99114652708772 OK ( 22.80 sec) w512_pint_qtb_fp0.inp 3.1097152626525766 OK ( 3.91 sec) w512_pint_qtb_fp1.inp 3.1102704018030538 OK ( 3.94 sec) w512_pint_qtb_fp1-1.restart 8.5170440538053320 OK ( 5.05 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.90 sec) he32_density.inp -2.1415575929544179E-005 OK ( 3.34 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 22.66 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 8.73 sec) water-in-helium-worm.inp -4.2435303435784814E-004 OK ( 21.04 sec) water-in-helium-striding.inp 9.2149634888323020E-002 OK ( 20.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Pimd/regtest-2 (31 of 255) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kg (40 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718034E-002 OK ( 0.63 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629418E-002 OK ( 0.69 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 7.70 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 8.58 sec) h2o_pint_qs_nose_restart.inp -17.129536882957897 OK ( 7.93 sec) h2o_pint_exact_harm.inp 2.8542777100475144E-003 OK ( 0.61 sec) h2o_pint_rpmd.inp 1.1503487725277888E-002 OK ( 0.63 sec) h2o_pint_constraints_nose.inp 9.7527488124538285E-003 OK ( 0.58 sec) h2o_pint_constraints_exact.inp 2.8127812079331610E-003 OK ( 0.66 sec) he32_only.inp -2.1415575929544179E-005 OK ( 35.07 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 35.56 sec) water-in-helium.inp 1.0717546824070682E-003 OK ( 37.27 sec) water-in-helium-restart.inp 1.0716120146125670E-003 OK ( 36.74 sec) water-in-helium-lastforce.inp 1.0708166830831400E-003 OK ( 38.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Pimd/regtest-1 (30 of 255) done in 263.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ec (41 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50937672E+00 OK ( 9.90 sec) H2O_stress_numdiag_mme.inp 7.69739704E-02 OK ( 15.21 sec) H2_stress_num.inp -3.92969741E+00 OK ( 16.09 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 11.94 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 13.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-stress (38 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-4 (42 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376175 OK ( 9.27 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244090 OK ( 9.58 sec) RI_RPA_CH3.inp -7.415612316023346 OK ( 14.08 sec) RI_RPA_H2O_SYRK.inp -17.145691221376175 OK ( 10.74 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 4.84 sec) RI_RPA_H2O_minimax.inp -17.145691263471370 OK ( 10.92 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 11.95 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055742 OK ( 14.76 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745195 OK ( 13.74 sec) RI_RPA_H2O_svd.inp -17.145632690184978 OK ( 10.46 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844122 OK ( 9.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-rpa (39 of 255) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-8 (43 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kg H2_MD.inp -3.154885227340860 OK ( 12.30 sec) H2_MD-2.inp -3.154886941113713 OK ( 10.00 sec) H2_MD-3.inp -2.128219661816162 OK ( 6.61 sec) H2-libxc.inp -3.045352311648390 OK ( 1.45 sec) H2-libxc-ot.inp -3.045352311439549 OK ( 3.08 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 1.95 sec) geo-phase-1.inp -2.229629660496723 OK ( 17.44 sec) geo-phase-2.inp - OK ( 0.10 sec) H2_KG-1.inp -3.085715086489011 OK ( 1.63 sec) H2_KG-2.inp -3.226998415661068 OK ( 3.72 sec) H2_H2O-xcLC.inp -18.143825547885843 OK ( 3.24 sec) H2_H2O-xcLLP.inp -18.143534964747040 OK ( 3.52 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 3.08 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 3.16 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 3.11 sec) H2_H2O_ks.inp -18.130229622911155 OK ( 2.72 sec) H2_H2O_lsks.inp -18.130225854904950 OK ( 3.02 sec) H2-none.inp -3.359679542456959 OK ( 3.01 sec) H2_H2O-vdW.inp -18.149003390914359 OK ( 3.57 sec) H2_H2O-lri.inp 0.00011458 OK ( 10.24 sec) H2_H2O-kglri.inp -18.315742971916581 OK ( 10.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kg (40 of 255) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-2-3 (44 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861159 OK ( 5.96 sec) H2O-field-gopt-lsd.inp -16.84348812829993 OK ( 7.34 sec) H2O-field.inp -15.90320150373306 OK ( 4.73 sec) H2O-field-lsd.inp -15.92914916395203 OK ( 5.14 sec) HF-field.inp -24.70767796237097 OK ( 8.86 sec) HF-field-gopt.inp -24.70292863028882 OK ( 18.31 sec) HF-field-debug.inp - OK ( 31.00 sec) HF-dfilter-debug.inp - OK ( 19.79 sec) HF-dfield-gopt.inp -24.70417205608731 OK ( 16.36 sec) HF-dfield.inp -24.70404339826426 OK ( 8.94 sec) HF-dfield-debug.inp - OK ( 30.60 sec) HF-loc-field.inp -24.70412191165736 OK ( 9.71 sec) HF-loc-field-gopt.inp -24.72100063320890 OK ( 20.76 sec) HF-loc-field-debug.inp - OK ( 17.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-p-efield (37 of 255) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sccs-3 (45 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895259 OK ( 8.86 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890014 OK ( 11.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sccs-3 (45 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-5 (46 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326320 OK ( 3.84 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 18.93 sec) H2O_pao_fock.inp -17.202700809205826 OK ( 36.03 sec) H2O_pao_rotinv.inp -17.202692125287527 OK ( 83.57 sec) H2O_pao_eq_prim.inp -17.202700829851953 OK ( 3.59 sec) H2O_pao_gth.inp -17.202684748185114 OK ( 41.02 sec) H2O_pao_exp_cluster.inp -17.202700830164318 OK ( 4.65 sec) H2O_pao_exp_cluster_sp.inp -17.202700023104899 OK ( 3.58 sec) H2O_pao_exp_sp.inp -17.202700783843529 OK ( 3.54 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 33.64 sec) H2O_pao_exp_hybrid.inp -17.202700830084261 OK ( 12.24 sec) H2O_pao_fock_hybrid.inp -17.202700806798692 OK ( 17.61 sec) H2O_pao_rotinv_hybrid.inp -17.202694086521888 OK ( 38.60 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 12.92 sec) H2O_ref2.inp -17.202822380853700 OK ( 4.06 sec) H2O_pao_rotinv_restart.inp -17.202811345569980 OK ( 5.18 sec) H2O_pao_check_grad.inp - OK ( 26.24 sec) H2O_pao_mixing.inp -17.204697953022382 OK ( 22.07 sec) H2O_pao_minimal.inp -17.140031230468168 OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-2 (34 of 255) done in 412.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx (47 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387622 OK ( 3.23 sec) H2_H2O_ec.inp -18.464108628166425 OK ( 7.36 sec) H2_H2O_ecprim.inp -18.407102543305761 OK ( 11.23 sec) 2H2O_ecmao.inp -34.083890171064482 OK ( 22.25 sec) 2H2O_ecmao2.inp -34.502458683148298 OK ( 145.67 sec) H2O_ec.inp -17.262953794246062 OK ( 8.07 sec) HF_ec_dipole.inp -24.891706036835444 OK ( 10.16 sec) HF_ec_field.inp -24.890870603139547 OK ( 9.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ec (41 of 255) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-2 (48 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 2.78 sec) H2O-sl.inp -16.68704759380181 OK ( 3.36 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 3.80 sec) H2O-lsd-sl.inp -16.68704759380183 OK ( 4.54 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 3.92 sec) H2O-lsd-sl_ic.inp -16.68704759380183 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-2 (48 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-7-1 (49 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646948 OK ( 3.33 sec) si8_kerker.inp -31.15224294850920 OK ( 3.02 sec) si8_pulay.inp -31.16058546016024 OK ( 3.28 sec) si8_broy.inp -31.14863007616839 OK ( 3.35 sec) si8_pulay_md.inp -31.16148751725108 OK ( 8.35 sec) si8_pulay_skip.inp -31.16145405088855 OK ( 4.36 sec) si8_pulay_reduce.inp -31.16058546016125 OK ( 2.84 sec) si8_pulay_restore.inp -31.16058546016041 OK ( 2.99 sec) si8_pulay_inverse.inp -31.16058546016047 OK ( 3.02 sec) si8_pulay_inv_dbcsr.inp -31.16058546015547 OK ( 4.61 sec) si8_pulay_off.inp -33.01431207828880 OK ( 2.81 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 2.69 sec) si8_pulay_mocubes.inp -31.16058546016028 OK ( 3.61 sec) si7c_kerker_test4.inp -32.89092890918087 OK ( 3.03 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.56 sec) si7c_pulay_gapw.inp -32.83710556023755 OK ( 3.90 sec) si7c_broy_gapw.inp -32.76991775855282 OK ( 4.14 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205786 OK ( 4.96 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736454 OK ( 3.17 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871444 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-5 (46 of 255) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mom-2 (50 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 3.57 sec) si8_broy_stm.inp -30.92831595105479 OK ( 3.64 sec) si8_broy_wc.inp 1902.3472128503 OK ( 3.31 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 3.80 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 4.31 sec) si8_broy_dav_t300.inp -30.97124289403921 OK ( 6.80 sec) si8_broy_dav_t300_r.inp -31.06536104799979 OK ( 9.53 sec) si8_broy_dav_t5000_r.inp -31.15851464030263 OK ( 8.93 sec) si8_broy_dav_t300_lsd.inp -30.97300207092863 OK ( 7.45 sec) si8_broy_std_md.inp -31.06548770704136 OK ( 5.82 sec) si8_broy_dav_md.inp -31.07283550679396 OK ( 8.56 sec) si8_broy_davsparse_md.inp -31.06607603272758 OK ( 9.13 sec) si8_broy_ch.inp -30.95911274380951 OK ( 4.34 sec) mao_1.inp -34.30168601782010 OK ( 15.84 sec) mao_2.inp -34.30168601782017 OK ( 17.81 sec) mao_3.inp -34.30168601782019 OK ( 19.96 sec) mao_4.inp -16.76483187199734 OK ( 18.80 sec) mao_5.inp -17.15424637319672 OK ( 10.31 sec) local_energy.inp -34.30165995964960 OK ( 6.23 sec) local_stress.inp -31.06560242710602 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-8 (43 of 255) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gw (51 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 8.90 sec) hcn_ts_r.inp 0.0841824085 OK ( 8.97 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 8.39 sec) hcn_ts_fix_e.inp -0.0641025074 OK ( 14.35 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 12.91 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 13.13 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 13.23 sec) hcn_md.inp -16.50121471893111 OK ( 9.29 sec) hcn_meta_coord.inp -16.65113632018269 OK ( 10.71 sec) hcn_meta_chaincoord.inp -16.64019903523821 OK ( 10.35 sec) hcn_meta_chaincoord_kind.inp -16.64019903523815 OK ( 10.56 sec) H2O_meta_pop.inp -17.15519747666957 OK ( 10.48 sec) H2O_meta_langevin.inp -17.16840578531453 OK ( 11.78 sec) Au13ico_mtd.inp -433.32355790138320 OK ( 22.62 sec) Au12_rmsd_AB_mtd.inp -397.79481882166726 OK ( 9.13 sec) Au12_rmsd_A_mtd.inp -397.77606915974906 OK ( 9.14 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 9.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-2-3 (44 of 255) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rel (52 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 4.22 sec) H2O-6.inp -17.14603641576939 OK ( 2.46 sec) H2-geo-1.inp -0.58531808517969 OK ( 1.48 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.92 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.83 sec) H2-geo-4.inp -1.09108573590438 OK ( 7.19 sec) H2-geo-5.inp -1.15154865141618 OK ( 13.96 sec) Cu.inp -64.51883502592334 OK ( 6.91 sec) H2O-debug-1.inp -8.12084591824419 OK ( 4.01 sec) H2O-debug-2.inp -16.00183627256371 OK ( 7.36 sec) H2O-debug-3.inp -15.74262975087414 OK ( 3.13 sec) H2O-debug-4.inp -15.74262975087415 OK ( 3.85 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 7.70 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 12.25 sec) H2O-debug-7.inp -34.01122049553699 OK ( 11.63 sec) C2H4-meta.inp -14.34735860769279 OK ( 4.35 sec) test-pdb.inp -115.77996962493074 OK ( 4.79 sec) H2O+SC.inp - OK ( 5.18 sec) spin_restraint.inp -4.63868802467979 OK ( 4.85 sec) H2O-meta_g.inp -17.16168353864566 OK ( 6.61 sec) H2O-meta_hydro.inp -77.65379785725419 OK ( 7.14 sec) H2O-7.inp -17.14737299477587 OK ( 4.07 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 2.90 sec) H2O_wavelet_free2.inp -16.58217277102579 OK ( 3.26 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 2.54 sec) NO2-EFG-1.inp 0.2895206349786044E+00 OK ( 2.79 sec) H2O-8.inp -16.99998002341023 OK ( 2.46 sec) H2O-9.inp -17.16151288983609 OK ( 6.29 sec) H.inp -0.40345508311902 OK ( 1.86 sec) basis_none_1.inp -17.10569678703754 OK ( 17.20 sec) basis_none_2.inp -17.11076726662863 OK ( 14.77 sec) cell-1.inp -21.0495583581 OK ( 1.98 sec) cell-2.inp -21.0496558677 OK ( 1.63 sec) He3_multi_ddapc.inp -7.33496694387870 OK ( 2.91 sec) N.inp -9.66927782045851 OK ( 1.98 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.63 sec) h2o-otdiag.inp -17.09951347001672 OK ( 8.43 sec) h2o-diag.inp -16.10105776220370 OK ( 3.22 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 3.08 sec) h2o-otdiag-lsd.inp -12.43939517292106 OK ( 9.01 sec) H2O-extpot.inp -17.140002715561550 OK ( 6.51 sec) H-extpot.inp 0.367583149161544 OK ( 1.66 sec) H2O-analytic_vee.inp -17.165089831978865 OK ( 7.79 sec) H2O-read_cube.inp -17.165069594465507 OK ( 5.62 sec) 2H2O_meta_welltemp.inp -34.16302155141459 OK ( 7.57 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 4.29 sec) H2O-gapw.inp -17.13880431623735 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-4 (42 of 255) done in 349.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-qps (53 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089174 OK ( 3.23 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 3.92 sec) H2O-hfx-3.inp -75.90339016479456 OK ( 4.54 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 8.76 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 8.10 sec) H2O_pw.inp -3.7204188635 OK ( 4.17 sec) 4H2O-disk.inp -301.75610704461889 OK ( 9.16 sec) 4H2O-mix-disk-ram.inp -301.75610704461968 OK ( 8.51 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462025 OK ( 11.33 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 21.53 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 15.18 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 16.26 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 3.81 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 14.01 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 8.66 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 9.23 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.72 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx (47 of 255) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sccs-1 (54 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 16.48 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 16.68 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 19.55 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 29.18 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 25.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mom-2 (50 of 255) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kp-1 (55 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258758 OK ( 10.48 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454367 OK ( 12.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sccs-1 (54 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kp-3 (56 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 14.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kp-3 (56 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-slab (57 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rel h2o-1.inp -75.93975427734060 OK ( 8.04 sec) h2o-2.inp -75.93978939363819 OK ( 7.65 sec) h2o-3.inp -75.94409355441969 OK ( 15.48 sec) h2o-4.inp -75.95928403963870 OK ( 16.90 sec) h2o-5.inp -75.51398967203244 OK ( 18.71 sec) Hg_rel.inp -19596.66535597884285 OK ( 33.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rel (52 of 255) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-pseudo (58 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.14 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.37 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.83 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.79 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.27 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.01 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.99 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.97 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.84 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.79 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.54 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.61 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.10 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.10 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.28 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.00 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.07 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.08 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.93 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.33 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.27 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.44 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.93 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.62 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.28 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.94 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.15 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.39 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.45 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.55 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.69 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.39 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.44 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.20 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 3.46 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 3.79 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.75 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.79 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.06 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.73 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.95 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.56 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.29 sec) UO2-4x4x4-core-shell-debug.inp 0.0000023896 OK ( 1.76 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.20 sec) UO2-4x4x4-autofit.inp -948.240950199976851 OK ( 1.33 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.68 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.84 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.70 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.74 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.73 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.59 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-7-1 (49 of 255) done in 218.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/DFTB/regtest-scc (59 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 4.97 sec) c_2.inp -45.68042106170802 OK ( 10.94 sec) c_3.inp -45.66762356228023 OK ( 6.31 sec) c_4.inp -45.66762356228021 OK ( 5.68 sec) c_5.inp -46.02680478900364 OK ( 3.53 sec) c_6.inp -45.65758013574602 OK ( 3.62 sec) c_gapw.inp -302.06260708401112 OK ( 6.21 sec) c_gapwxc.inp -45.66746891705010 OK ( 6.59 sec) cn_1.inp -49.27303752713003 OK ( 7.09 sec) c_dos.inp -45.65699752126759 OK ( 20.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kp-1 (55 of 255) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/DFTB/regtest-scc-2 (60 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589115 OK ( 12.09 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082865025 OK ( 22.45 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 5.37 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 8.07 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 26.12 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257276 OK ( 43.60 sec) O2-triplett-ADMMS.inp -31.21968910660729 OK ( 11.69 sec) H2O-ADMMS-OPTX.inp -16.85655784132823 OK ( 7.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-qps (53 of 255) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-3 (61 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 23.22 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 21.96 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 23.37 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 21.58 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 21.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-slab (57 of 255) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot (62 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564409 OK ( 21.27 sec) evGW_H2O_PBE.inp -17.052437673837037 OK ( 21.24 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203857654033 OK ( 35.65 sec) evGW_OH_PBE.inp -16.414920515710737 OK ( 19.49 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185082725 OK ( 22.29 sec) G0W0_H2O_PBE_periodic.inp -17.144843116452485 OK ( 37.15 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 22.23 sec) evGW_OH_PBE_svd.inp -16.452864482304353 OK ( 16.82 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671265144 OK ( 16.32 sec) scGW0_H2O_PBE.inp -17.118441200805599 OK ( 20.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gw (51 of 255) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-1 (63 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.20 sec) base2.inp -4.08611630192434 OK ( 5.23 sec) base3.inp -4.08519715577319 OK ( 9.16 sec) str1.inp -4.08612900850098 OK ( 6.07 sec) str2.inp -32.67544573650540 OK ( 29.95 sec) str3.inp -4.08521550626913 OK ( 29.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/DFTB/regtest-scc-2 (60 of 255) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-2-1 (64 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227521 OK ( 10.47 sec) C-HF-q4-semi.inp 7.4532330143 OK ( 11.26 sec) C-rsPBE-q4-semi.inp 7.3738759538 OK ( 11.14 sec) C-rsPBE-q4-num.inp 7.3738760031 OK ( 4.11 sec) C-rsPBE-q4-num-herm.inp 7.3738758923 OK ( 2.37 sec) H-B3LYP-q1.inp 2.5428629556 OK ( 9.76 sec) O-B97-q6.inp 30.4819187750 OK ( 9.26 sec) O-PBE0-q6.inp 2055.4451194293 OK ( 16.32 sec) O_KG.inp 0.9385716530E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.14 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.30 sec) C_nlcc_3.inp 21.5244590824 OK ( 5.78 sec) C_nlcc_4.inp 1463.9296688283 OK ( 30.86 sec) upf1.inp -5.352864657647 OK ( 0.62 sec) upf2.inp -5.363886120382 OK ( 0.66 sec) ecp1.inp -5.362932801635 OK ( 0.10 sec) ecp2.inp -5.362932801635 OK ( 0.11 sec) ecp3.inp -14.882766372377 OK ( 0.14 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.27 sec) C_grb.inp -5.360945665362 OK ( 0.52 sec) Li_NLCC.inp 0.5527955347 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-pseudo (58 of 255) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rtp-3 (65 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 26.28 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 13.65 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 9.08 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 16.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-2-1 (64 of 255) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-vdw-corr-3 (66 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 1.76 sec) ch2o-2.inp -5.75087368892707 OK ( 1.46 sec) ch2o-3.inp -5.75463060809440 OK ( 2.52 sec) H+.inp 0.23499952945092 OK ( 0.99 sec) ch2o-4.inp -5.75087369849482 OK ( 3.02 sec) ch2o-5.inp -5.75463063389098 OK ( 4.17 sec) ch2o.inp -5.75087391751536 OK ( 1.59 sec) ch2o-r.inp -5.75087391754637 OK ( 1.46 sec) ch2o-p.inp -5.75087391754637 OK ( 0.90 sec) co.inp -5.04980895105760 OK ( 1.16 sec) h2o-1.inp -130.55701160134808 OK ( 3.04 sec) h2o-2.inp -130.54671457543003 OK ( 3.16 sec) h2o-3.inp -130.53135445145827 OK ( 4.37 sec) h2o-4.inp -130.55701202522695 OK ( 3.60 sec) h2o.inp -130.41378131485649 OK ( 2.05 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.42 sec) ch2o-ot1.inp -5.75817760657274 OK ( 2.58 sec) ch2o-ot2.inp -5.60300975790435 OK ( 2.65 sec) ch2o-ot3.inp -5.74238713882779 OK ( 2.32 sec) ch2o-ot4.inp -5.71482283252281 OK ( 2.65 sec) ch2o-ot6.inp -5.72519022607777 OK ( 2.48 sec) h2o-5.inp -130.55701160134805 OK ( 3.43 sec) test-lsd.inp -5.75878702495203 OK ( 3.40 sec) fa_atprop.inp -5.75463073188988 OK ( 1.71 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.91 sec) h2o_atprop.inp -130.55609411129305 OK ( 6.87 sec) h2o_md.inp -130.43511524968505 OK ( 4.80 sec) h2o_emd.inp -4.06522754234820 OK ( 6.80 sec) h2o_rtp.inp -4.06552855730937 OK ( 3.83 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 9.35 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 4.23 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.45 sec) h2o_disp1.inp -130.41378131485649 OK ( 2.83 sec) h2o_disp2.inp -130.75835613183924 OK ( 2.14 sec) h2o_disp3.inp -130.76542984866677 OK ( 5.22 sec) h2o-6.inp -131.25337252595813 OK ( 6.88 sec) h2o-7.inp -131.26536755467671 OK ( 8.41 sec) h2o-atprop1.inp -130.77763634728424 OK ( 6.95 sec) h2o-atprop2.inp -131.68099550861828 OK ( 7.18 sec) h2o-atprop3.inp -131.33465894123020 OK ( 4.46 sec) c_kp1.inp -13.76936383448731 OK ( 6.24 sec) c_kp2.inp -13.76786043591555 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/DFTB/regtest-scc (59 of 255) done in 242.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-opt (67 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863479 OK ( 6.23 sec) argon06.inp -85.15930663357969 OK ( 4.24 sec) argon07.inp -84.99398235205156 OK ( 5.65 sec) argon08.inp -85.02799062154803 OK ( 5.95 sec) argon09.inp -85.03363749232174 OK ( 4.21 sec) argon10.inp -85.03362446785528 OK ( 4.44 sec) argon11.inp -84.67837136853490 OK ( 5.76 sec) argon12.inp -84.67843111943681 OK ( 7.75 sec) argon13.inp -84.82011593902106 OK ( 5.54 sec) argon14.inp -84.69943317947255 OK ( 3.07 sec) argon-beef.inp -42.46387625350553 OK ( 8.73 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.55 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.51 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.87 sec) dftd3bj_t4.inp -84.2983390350 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-vdw-corr-3 (66 of 255) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-block (68 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 1.08 sec) H+.TI.inp 0.01842623370778 OK ( 0.96 sec) He2H-.inp -0.64219584509871 OK ( 1.00 sec) H+-bloechl.inp 0.01842328533391 OK ( 0.84 sec) He2H-bloechl-md.inp -0.53855807719392 OK ( 1.56 sec) He2H-bloechl.inp -0.33998448719868 OK ( 0.70 sec) H2O-bloechl.inp -17.15579833538229 OK ( 3.74 sec) H2O-bloechl-Spl.inp -17.15578542659976 OK ( 3.32 sec) H2O-bloechl-restraint.inp -17.14839328274149 OK ( 3.85 sec) CN.inp 0.751382 OK ( 2.50 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.71 sec) 2H2O_bsse.inp -0.000221 OK ( 4.98 sec) 2H2O_bsse_r.inp -0.000221 OK ( 4.26 sec) 3H2O_bsse.inp -1.271091 OK ( 8.09 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 8.03 sec) OH-H2O-bsse.inp -0.112213 OK ( 20.99 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 4.03 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 2.90 sec) H2O-ref-1.inp -17.14023455321826 OK ( 2.68 sec) H2O-ref-2.inp -17.14023455852142 OK ( 2.83 sec) H2O-ata.inp -17.14619636352458 OK ( 3.93 sec) CN-lowdin.inp 1.000000 OK ( 2.88 sec) H-ROKS.inp -0.47437344090953 OK ( 1.52 sec) N-ROKS.inp -9.72861898224371 OK ( 1.83 sec) O2-ROKS.inp -31.86289250210089 OK ( 5.12 sec) H+solv1.inp -0.10460403923646 OK ( 1.72 sec) H2O-solv.inp -14.76967241572270 OK ( 5.29 sec) H2O-solv2.inp -14.76967241572267 OK ( 5.07 sec) H2O-xc_none.inp -13.34544335665426 OK ( 3.95 sec) dynamics.inp -15.53408184169636 OK ( 3.00 sec) CH3OH.inp - OK ( 6.18 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 4.26 sec) rsgrid-dist-3.inp -16.47649111001204 OK ( 8.02 sec) dynamics-2.inp -17.19699427513455 OK ( 4.73 sec) ghost_overlap.inp -17.10554013166122 OK ( 4.11 sec) ghost_overlap_vdw.inp -17.10561530236849 OK ( 3.42 sec) NO2-mulliken.inp 1.000000 OK ( 4.24 sec) NO2-lowdin.inp 1.000000 OK ( 5.21 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 2.89 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 6.73 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 27.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-3 (61 of 255) done in 274.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ls-rtp (69 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945008 OK ( 1.94 sec) NO2_lsd.inp -41.80953286582599 OK ( 3.89 sec) Ar-2.inp -21.04944232945007 OK ( 1.97 sec) Ar-3.inp -21.04610871679238 OK ( 1.40 sec) H2O_tddfpt.inp - OK ( 13.95 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 22.13 sec) Ar-4.inp -21.02354170107186 OK ( 2.44 sec) Ar-5.inp -20.99356122928001 OK ( 1.80 sec) pyridine.inp -57.88808977114641 OK ( 3.55 sec) Ar-12.inp -20.98454527375586 OK ( 1.41 sec) Ar-6.inp -63.10192148105189 OK ( 1.51 sec) Ar-7.inp -63.10192148105185 OK ( 2.01 sec) Ar-8.inp -63.10192148105187 OK ( 1.73 sec) Ar-9.inp -63.29915444324064 OK ( 1.72 sec) Ar-10.inp -63.29916456439324 OK ( 1.59 sec) Ar-11.inp -63.29916456439325 OK ( 1.73 sec) Ar-13.inp -21.19887771998747 OK ( 2.93 sec) K2.inp -0.37652979291129 OK ( 1.93 sec) H2.inp -1.06345574964568 OK ( 1.57 sec) H2O-geoopt.inp -17.15265558923488 OK ( 2.96 sec) H2O-fixed.inp -17.15247383311388 OK ( 3.01 sec) h2o_dip_berry.inp 2.91646301 OK ( 4.20 sec) h2o_dip_iso.inp 2.88539751 OK ( 4.20 sec) H2-inpp.inp - OK ( 1.32 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.75 sec) core_pp_1.inp -17.06757316657722 OK ( 1.61 sec) core_pp_2.inp -16.52445511125475 OK ( 2.46 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 1.25 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.97 sec) Ar-fine-1.inp -21.10344502369165 OK ( 1.31 sec) H2O-none.inp -17.64549062021285 OK ( 1.68 sec) H2O-noheader.inp -17.64549062021285 OK ( 1.27 sec) h4.t1.inp -2.09271001057167 OK ( 1.02 sec) h4.t2.inp -1.16908577342979 OK ( 1.23 sec) h4.t3.inp -2.02728809228231 OK ( 1.28 sec) h4.t4.inp 2.20545334176726 OK ( 1.19 sec) h4.t5.inp -2.09271001057167 OK ( 1.09 sec) h2.t1.inp -1.13667556231480 OK ( 5.89 sec) h2.t2.inp -1.13667556231480 OK ( 5.85 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 13.62 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 2.26 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 2.05 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 2.31 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 2.32 sec) Ne_debug.inp -34.33457110273916 OK ( 4.40 sec) ghost_md.inp 0.00000000000000 OK ( 1.92 sec) hf.inp -19.51410572344700 OK ( 5.92 sec) He_PBE.inp -1.14398524502663 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-1 (63 of 255) done in 251.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/SE/regtest-force-mixing (70 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 4.57 sec) C2H4.inp -13.40449179372096 OK ( 9.04 sec) He2_ddapc_constraint.inp -5.12409717641071 OK ( 4.36 sec) He2_ddapc_constraint-2.inp -45.93916494114783 OK ( 4.05 sec) He2_ddapc_constraint-3.inp -6.83736408122923 OK ( 4.71 sec) He2_none.inp -5.14307655580282 OK ( 2.83 sec) He2_none_full_all.inp -5.14633419449008 OK ( 4.70 sec) He2_none_full_single.inp -5.14635296460524 OK ( 4.63 sec) He2_none_full_inverse.inp -5.14635321459292 OK ( 4.34 sec) He2_lumos.inp - OK ( 17.50 sec) H2O-geo-ot-evals.inp -16.79779859561368 OK ( 4.96 sec) H2O-geo-ot-mols.inp -33.56384349081987 OK ( 8.60 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 9.15 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 5.67 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 12.81 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 16.69 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 12.00 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 16.75 sec) sic_ddapc_rt.inp -13.49756230185248 OK ( 7.80 sec) He2_ddapc_constraint-4.inp -5.11306984458319 OK ( 4.05 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 10.18 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 6.60 sec) sic_energy.inp -16.68885651350377 OK ( 5.55 sec) C2H4-elf.inp -13.40989428665442 OK ( 5.64 sec) He_a_xyz.inp -2.79892971636464 OK ( 1.43 sec) He_a_xz.inp -2.79892418663782 OK ( 1.46 sec) He_a_yz.inp -2.79892418663782 OK ( 1.44 sec) He_a_xy.inp -2.79892418663782 OK ( 1.42 sec) He_a_x.inp -2.79892988624903 OK ( 1.61 sec) He_a_y.inp -2.79892988624903 OK ( 1.45 sec) He_a_z.inp -2.79892988624903 OK ( 1.35 sec) H2O-geo-dos-1.inp -17.11090886164507 OK ( 5.84 sec) H2O-geo-dos-2.inp -17.11090886164507 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot (62 of 255) done in 277.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-xc (71 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 14.03 sec) wfn_mix_1.inp -16.04727679179398 OK ( 9.99 sec) wfn_mix_2.inp -17.19408422718463 OK ( 19.17 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 16.97 sec) wfn_mix_loc-1.inp -16.86459883778898 OK ( 7.18 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 16.00 sec) wfn_mix_loc_mark-1.inp -16.75084004876707 OK ( 6.88 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 19.34 sec) H2O-delta-01.inp -16.81088193411193 OK ( 14.96 sec) H2O-delta-02.inp -17.17819891050783 OK ( 9.51 sec) H2O-delta-03.inp -16.81088185881394 OK ( 14.79 sec) H2O-delta-04.inp -17.17819854564469 OK ( 9.33 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 18.97 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 6.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rtp-3 (65 of 255) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-wfn-fitting (72 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414316 OK ( 11.31 sec) H2-block-02.inp -5.92585104414316 OK ( 10.72 sec) H2-block-03.inp -5.92585104414316 OK ( 10.90 sec) H2-block-04.inp -5.92585104414316 OK ( 10.73 sec) H2-block-05.inp -6.05772455347403 OK ( 3.62 sec) H2-block-06.inp -5.79943194406139 OK ( 15.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-block (68 of 255) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt (73 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 50.93 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 14.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/SE/regtest-force-mixing (70 of 255) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt-stda (74 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543710 OK ( 0.83 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.89 sec) geo_opt_cg_fit.inp -35.282422125840107 OK ( 1.34 sec) geo_opt_cg_gold.inp -35.282422125930665 OK ( 1.27 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.77 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.38 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340683 OK ( 1.19 sec) cell_opt_direct_cg_gold.inp -35.644084195146704 OK ( 2.79 sec) cell_opt_direct_lbfgs.inp -35.644084204214749 OK ( 0.97 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653557 OK ( 3.06 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152124364 OK ( 2.05 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938895 OK ( 3.76 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203131115 OK ( 3.05 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084174087787 OK ( 1.55 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 0.97 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241965 OK ( 1.01 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 1.72 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 1.55 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.68 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233512 OK ( 1.16 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049020 OK ( 0.98 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578768 OK ( 2.44 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212185 OK ( 0.80 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.83 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395509773943 OK ( 1.47 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859427070 OK ( 2.21 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395863686376 OK ( 1.89 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395809611218 OK ( 1.39 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266725 OK ( 0.94 sec) cell_sym_cubic.inp -129.122479136510492 OK ( 2.20 sec) cell_sym_hexagonal.inp -129.052065330716630 OK ( 2.49 sec) cell_sym_monoclinic.inp -129.286370299357884 OK ( 2.36 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702934539 OK ( 2.41 sec) cell_sym_none.inp -129.286370266317647 OK ( 2.61 sec) cell_sym_orthorhombic.inp -129.286369453817997 OK ( 2.22 sec) cell_sym_rhombohedral.inp -129.034371050829975 OK ( 1.95 sec) cell_sym_tetragonal_ab.inp -129.236924376602445 OK ( 2.13 sec) cell_sym_tetragonal_ac.inp -129.221951279177091 OK ( 2.22 sec) cell_sym_tetragonal_bc.inp -129.123186086820596 OK ( 2.15 sec) cell_sym_tetragonal.inp -129.236924361155246 OK ( 2.56 sec) cell_sym_triclinic.inp -129.286370314001800 OK ( 2.42 sec) cell_opt_constraint_none.inp -1210.562919201564227 OK ( 1.75 sec) cell_opt_constraint_xy.inp -1210.460826328546545 OK ( 1.97 sec) cell_opt_constraint_z.inp -1210.524637046902399 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-opt (67 of 255) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-libxc (75 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.06 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 ( 0.04 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.04 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 -128.836041444427 OK ( 0.05 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.11 sec) 1H2_PBE.inp -1.15888443194966 OK ( 13.95 sec) 3H2_PBE.inp -0.79527067237464 OK ( 21.71 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 14.04 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 25.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-xc (71 of 255) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-2-2 (76 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055452 OK ( 7.63 sec) H2O-ls-emd-ewindow.inp 0.05293807927658 OK ( 7.03 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 5.65 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 3.48 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 6.26 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 2.92 sec) H2O-ls-emd-scf-restart.inp -17.08906866055452 OK ( 3.24 sec) H2O-ls-emd-mcweeny.inp -17.08906866055449 OK ( 8.22 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336009 OK ( 3.11 sec) emd-KG.inp -18.11820168793887 OK ( 4.21 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 3.74 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.40 sec) H2O-ls-emd-mixing.inp -17.08894042535959 OK ( 12.01 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 32.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ls-rtp (69 of 255) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-1 (77 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 3.99 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 4.20 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 8.69 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 8.60 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 4.33 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 4.44 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 8.71 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 4.38 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 4.76 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 6.02 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 9.82 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt (73 of 255) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-6-2 (78 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072628 OK ( 14.74 sec) CH3-PBE0.inp -7.36936246289276 OK ( 13.02 sec) CH3-PBE0_TC.inp -7.35880126708419 OK ( 20.81 sec) CH4-HSE06.inp -8.07752172778392 OK ( 11.56 sec) CH4-HSE06_2.inp -8.07752172778392 OK ( 11.87 sec) CH4-HSE06_TC_2.inp -8.07752172778392 OK ( 15.48 sec) CH4-rsLDA.inp -8.07559808317083 OK ( 12.09 sec) CH4-PBE0.inp -8.07859057522385 OK ( 10.78 sec) CH4-PBE0_TC.inp -8.06493647353912 OK ( 14.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-wfn-fitting (72 of 255) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-12 (79 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249487 OK ( 7.53 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 7.18 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 7.00 sec) si8_noort_broy_wc_direct_ene.inp 555.1772186556 OK ( 7.65 sec) si8_lsd_broy_stm.inp -30.92831595105474 OK ( 5.12 sec) si8_lsd_broy_wc_ene.inp 1440.4657846084 OK ( 4.46 sec) si8_lsd_broy_wc.inp 2032.3804957532 OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-6-2 (78 of 255) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lvlshift (80 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 31.60 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 37.17 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 16.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-2-2 (76 of 255) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-plus_u (81 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 5.74 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 13.36 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454132 OK ( 13.81 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 19.12 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 4.25 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997493 OK ( 4.54 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 18.23 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 4.24 sec) diamond_br89_libxc_uks.inp -11.06581614935775 OK ( 14.94 sec) diamond_br89_libxc.inp -11.06581614935775 OK ( 8.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-libxc (75 of 255) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-1-3 (82 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 15.26 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 27.70 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 14.49 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 2.60 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 2.56 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 8.53 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 14.88 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 8.76 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 9.24 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 9.84 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 6.46 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 9.35 sec) water_xTB.inp 0.185374E+00 OK ( 9.76 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-tddfpt-stda (74 of 255) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-4 (83 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 7.96 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.10 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 8.57 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.76 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 8.18 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.86 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 8.58 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lvlshift (80 of 255) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-1 (84 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 10.40 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 9.65 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739784 OK ( 4.08 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 11.18 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 18.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-1-3 (82 of 255) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gw-ic-model (85 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271766 OK ( 1.52 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 6.34 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 2.25 sec) H2O-qmmm-gauss-3.inp -16.83342020737357 OK ( 2.48 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 4.16 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 1.92 sec) H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 2.30 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 2.15 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 2.23 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 2.09 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.67 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.37 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 2.27 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 2.36 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 3.72 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.74 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.37 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 2.85 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 3.13 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 3.92 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 4.17 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 25.07 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359775 OK ( 31.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-1 (77 of 255) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-md (86 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 15.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gw-ic-model (85 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-1 (87 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.75 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.68 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.70 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.66 sec) water_massive.inp -0.643671130284E+01 OK ( 1.08 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.86 sec) acn-3.inp - OK ( 1.57 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.58 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.83 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.67 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.71 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.23 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.27 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.00 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.03 sec) test_ub2.inp 2.580760859555949 OK ( 0.03 sec) mfi.inp 0.433855168086E+00 OK ( 0.59 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.35 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.29 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.60 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.68 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.76 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.34 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.26 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.28 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.76 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.21 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.16 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.11 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.18 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.12 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.64 sec) interface.inp -0.582242994901E+00 OK ( 0.70 sec) interface-2.inp - OK ( 0.63 sec) mfi_geo.inp 0.1229559807 OK ( 0.56 sec) mfi_geo2.inp 0.0119785072 OK ( 0.90 sec) mfi_geo3.inp 0.0000039863 OK ( 1.20 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.54 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.42 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.48 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.52 sec) argon_opt_cell.inp -0.1961397968 OK ( 6.16 sec) argon_opt_cell_ks.inp -0.1951755501 OK ( 5.33 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.76 sec) Si_tersoff.inp -4.9278652447 OK ( 1.60 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.94 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.93 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.09 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.09 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-2020-04-09_17-04-21/tests/Fist/regtest-12 (79 of 255) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-mp2 (88 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 6.94 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 6.82 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540837 OK ( 6.72 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824592 OK ( 6.10 sec) MD-1.inp -8.09070010110668 OK ( 18.71 sec) MD-2_OT.inp -8.08815690719697 OK ( 18.91 sec) MD-2_no_OT.inp -8.08817594712668 OK ( 18.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-4 (83 of 255) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-2 (89 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133895 OK ( 4.06 sec) H2O-rks-otcg.inp 0.00810424613471 OK ( 5.96 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 4.42 sec) H2O-uks-otcg.inp 0.00708256762787 OK ( 7.03 sec) H2O-rks-diag-mulliken.inp 0.04016461184324 OK ( 3.93 sec) H2O-rks-otcg-mulliken.inp 0.04016161494710 OK ( 6.27 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 4.27 sec) H2O-uks-otcg-mulliken.inp 0.04340807278102 OK ( 7.08 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 4.08 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 5.97 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 5.60 sec) H2O-uks-otcg-lowdin.inp 0.03279099850837 OK ( 7.04 sec) H2O-rks-u_ramping.inp 0.04016157927808 OK ( 9.78 sec) H2O-uks-u_ramping.inp 0.04016672582141 OK ( 13.43 sec) H2O-rks-u_ramping_reset.inp 0.04016030391106 OK ( 11.78 sec) H2O-uks-u_ramping_reset.inp 0.04016518529582 OK ( 16.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-plus_u (81 of 255) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nonortho (90 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653635 OK ( 13.22 sec) almo-md-full-x-then-scf.inp -136.986095053499241 OK ( 21.91 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 8.74 sec) xalmo-scf-md.inp -136.705599282831685 OK ( 15.25 sec) almo-md.inp -136.622582483465891 OK ( 9.32 sec) almo-md-wannier.inp -136.473478972490227 OK ( 7.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-md (86 of 255) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-4 (91 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nonortho graphite.inp -0.192814784475E+02 OK ( 3.51 sec) graphite2.inp -0.192700098682E+02 OK ( 3.76 sec) graphite3.inp -0.192814784425E+02 OK ( 3.59 sec) graphite-stm.inp - OK ( 15.08 sec) graphite-lumo.inp -15.517030 OK ( 6.01 sec) graph_b111.inp 2.15955388E+01 OK ( 9.62 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 11.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nonortho (90 of 255) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/SE/regtest (92 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712704 OK ( 12.34 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 8.36 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 13.31 sec) RI_MP2_CH3.inp -7.284101370683135 OK ( 9.55 sec) opt_basis_O_ext_init.inp -0.09704622696268 OK ( 9.50 sec) opt_basis_O_auto_gen.inp -0.09700205243263 OK ( 10.09 sec) opt_basis_O_num_func.inp -0.09706585136739 OK ( 9.91 sec) RI_MP2_CH3_auto.inp -7.283986189880398 OK ( 10.14 sec) RI_MP2_H2O_svd.inp -17.049450983959126 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-mp2 (88 of 255) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-7-2 (93 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 2.02 sec) H2_pao_exp.inp -1.160920889690758 OK ( 23.93 sec) H2_pao_fock.inp -1.160920879101353 OK ( 22.91 sec) H2_pao_rotinv.inp -1.160920882471178 OK ( 6.69 sec) H2_pao_gth.inp -1.160920853942177 OK ( 13.73 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 7.50 sec) H2_pao_exp_checkgrad.inp - OK ( 4.32 sec) H2_pao_fock_checkgrad.inp - OK ( 6.68 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.74 sec) H2_pao_gth_checkgrad.inp - OK ( 13.36 sec) H2_pao_fock_checkforces.inp - OK ( 4.02 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.66 sec) H2O_hybrid_ML.inp -17.187378917399517 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-1 (87 of 255) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-uks-1 (94 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.09 sec) Ag.inp -5315.691187428839 OK ( 0.38 sec) Al.inp -242.815232497779 OK ( 0.29 sec) Am.inp -30427.792798441747 OK ( 0.43 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847649 OK ( 0.30 sec) At.inp -21838.167125322630 OK ( 0.10 sec) Au.inp -19017.203789898093 OK ( 0.15 sec) Ba.inp -8135.267022793010 OK ( 0.17 sec) Be.inp -12.028666750855 OK ( 0.11 sec) Bi.inp -21538.492056252449 OK ( 0.50 sec) B.inp -24.642996122822 OK ( 0.33 sec) Bk.inp -29092.102935137114 OK ( 0.30 sec) Br.inp -2573.230344502085 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522527 OK ( 0.05 sec) Ce.inp -7580.953295739575 OK ( 0.20 sec) Cf.inp -32945.088998310384 OK ( 0.16 sec) C.inp -37.800453482379 OK ( 0.27 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504854830 OK ( 0.17 sec) Co.inp -1380.064008932945 OK ( 0.25 sec) Cr.inp -1048.280115347585 OK ( 0.32 sec) Cs.inp -7783.852858866961 OK ( 0.37 sec) Cu.inp -1660.947580362259 OK ( 0.44 sec) Dy.inp -12424.359254432271 OK ( 0.35 sec) Er.inp -13365.376348109556 OK ( 0.25 sec) Es.inp -28975.418149043056 OK ( 0.04 sec) Eu.inp -11038.900942216129 OK ( 0.34 sec) Fe.inp -1269.185907354047 OK ( 0.12 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344732 OK ( 0.24 sec) Fr.inp -24256.533496930195 OK ( 0.27 sec) Ga.inp -141.305136524844 OK ( 0.11 sec) Gd.inp -10382.687670791553 OK ( 0.21 sec) Ge.inp -2076.605271023549 OK ( 0.55 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084752 OK ( 0.17 sec) Hg.inp -18489.969415112217 OK ( 0.50 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656404 OK ( 0.29 sec) I.inp -6277.337937891349 OK ( 0.04 sec) In.inp -5742.002592064526 OK ( 0.37 sec) Ir.inp -16809.392853649344 OK ( 0.37 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503373 OK ( 0.07 sec) La.inp -8907.178393447892 OK ( 0.12 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558703 OK ( 0.19 sec) Lu.inp -13847.754838320006 OK ( 0.14 sec) Md.inp -32034.920390459134 OK ( 0.20 sec) Mg.inp -199.838235999807 OK ( 0.04 sec) Mn.inp -1148.426745992361 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.55 sec) Nb.inp -3788.706944734591 OK ( 0.22 sec) Nd.inp -9285.360557295484 OK ( 0.58 sec) Ne.inp -128.741292431383 OK ( 0.43 sec) Ni.inp -1507.584369129007 OK ( 0.45 sec) N.inp -54.324392743876 OK ( 0.15 sec) No.inp -32781.062987846992 OK ( 0.12 sec) Np.inp -26324.227023421885 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.14 sec) Os.inp -16293.593739778864 OK ( 0.22 sec) Pa.inp -25009.637645804334 OK ( 0.25 sec) Pb.inp -19523.620036653618 OK ( 0.36 sec) Pd.inp -4937.941493761921 OK ( 0.44 sec) P.inp -341.025422074613 OK ( 0.69 sec) Pm.inp -9651.249736044914 OK ( 0.27 sec) Po.inp -20670.502303047539 OK ( 0.22 sec) Pr.inp -8895.969300207915 OK ( 0.23 sec) Pt.inp -16995.855824396454 OK ( 0.20 sec) Pu.inp -27028.459891878912 OK ( 0.42 sec) Ra.inp -14723.104398983774 OK ( 0.12 sec) Rb.inp -2936.319637163680 OK ( 0.51 sec) Re.inp -15779.783125021448 OK ( 0.18 sec) Rh.inp -4682.991529519682 OK ( 0.09 sec) Rn.inp -21819.776384259352 OK ( 0.56 sec) Ru.inp -4438.882360361499 OK ( 0.23 sec) Sb.inp -6310.230407621429 OK ( 0.18 sec) Sc.inp -758.665287388327 OK ( 0.16 sec) Se.inp -2401.120959563849 OK ( 0.31 sec) Si.inp -289.360567005379 OK ( 0.29 sec) S.inp -398.093297681921 OK ( 0.26 sec) Sm.inp -10038.122558654832 OK ( 0.36 sec) Sn.inp -6019.814831869669 OK ( 0.26 sec) Sr.inp -3129.388218546497 OK ( 0.19 sec) Ta.inp -14795.474901677388 OK ( 0.29 sec) Tb.inp -11229.649115708396 OK ( 0.24 sec) Tc.inp -4206.714144398876 OK ( 0.14 sec) Te.inp -6614.277191170429 OK ( 0.30 sec) Th.inp -24362.665311389985 OK ( 0.40 sec) Ti.inp -849.069869775763 OK ( 0.30 sec) Tl.inp -18964.980392422680 OK ( 0.16 sec) Tm.inp -12943.673231341269 OK ( 0.42 sec) U.inp -25598.130377186128 OK ( 0.76 sec) V.inp -941.660675122608 OK ( 0.12 sec) W.inp -15283.018032218426 OK ( 0.23 sec) Xe.inp -5307.534782330842 OK ( 0.18 sec) Yb.inp -13395.794054369188 OK ( 0.15 sec) Y.inp -3333.557345854172 OK ( 0.12 sec) Zn.inp -1699.535304184783 OK ( 0.09 sec) Zr.inp -3536.662607697584 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-1 (84 of 255) done in 226.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-periodic (95 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 6.91 sec) almo-no-deloc.inp -137.557304848837759 OK ( 5.79 sec) s-almo-no-deloc.inp -376.100811006942308 OK ( 15.72 sec) s-almo-no-deloc-odd-ne.inp -115.255611368693224 OK ( 14.69 sec) FH-chain.inp -98.108319996672336 OK ( 7.90 sec) ion-pair.inp -115.006279649271548 OK ( 36.34 sec) LiF.inp -127.539319485644128 OK ( 14.21 sec) zero-electron-frag.inp -98.728605260047317 OK ( 15.71 sec) matrix-iterate.inp -127.379124535900814 OK ( 13.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-2 (89 of 255) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-4 (96 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.78 sec) mol.inp -0.713831957463E+02 OK ( 13.08 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.67 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.65 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 1.08 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.87 sec) water_3_fdbg.inp -348.94150458005100 OK ( 2.32 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 2.79 sec) water_3_full.inp -12.8190719912 OK ( 1.80 sec) water_3_full_num.inp -12.8190719693 OK ( 2.16 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.89 sec) water_3_walls.inp -0.127764135533E+02 OK ( 5.31 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 5.11 sec) zwitt.inp -0.336338875788E+02 OK ( 7.66 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.82 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.76 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.37 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/SE/regtest (92 of 255) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw (97 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-4 CO.inp -111.98853660284695 OK ( 2.31 sec) CO_xastpxfh.inp -92.34078808086279 OK ( 9.20 sec) CO_xastpxfh_locall.inp -92.76703520816139 OK ( 8.93 sec) CO_xastpxfh_150Ry.inp -92.84739365620347 OK ( 10.10 sec) CO_xastpxfh_pdos.inp -92.34078808086279 OK ( 14.17 sec) H2O_gpw.inp -17.10774257571094 OK ( 6.78 sec) Ne-BP.inp -128.04346037104091 OK ( 3.11 sec) H2O_gpw_full_gapw.inp -17.10774257571074 OK ( 7.85 sec) H2O_Onopaw.inp -17.10774257571084 OK ( 6.77 sec) H2O_allnopaw.inp -16.14000416612200 OK ( 12.13 sec) H2O_Hnopaw_pp.inp -14.67461511722238 OK ( 3.97 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.75 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.02 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.73 sec) H2O_Onopaw_gop.inp -17.10699808931055 OK ( 6.16 sec) Fe.inp -1169.32261586004461 OK ( 3.68 sec) H2O_constant_extpot_GAPW.inp -17.15693243216050 OK ( 4.35 sec) H2O_uniform_efield_GAPW.inp -17.15696477358608 OK ( 5.74 sec) O2_xas_beta_spin.inp -20.79715367779691 OK ( 7.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-4 (91 of 255) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-6 (98 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681254E+03 OK ( 8.05 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 9.00 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 8.10 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.83 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 8.63 sec) O2-UKS-NMR-6.inp 0.681807E+03 OK ( 8.59 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 8.29 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 8.46 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 8.10 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 8.55 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 8.49 sec) O2-UKS-NMR-12.inp 0.681090E+03 OK ( 8.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-uks-1 (94 of 255) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-1 (99 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.96 sec) CH4-PBE0_TC.inp -7.94392207396073 OK ( 5.95 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 8.37 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 10.28 sec) CH4-PBE0_TC_LRC.inp -7.96099821194766 OK ( 7.14 sec) farming-1.inp - OK ( 11.68 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853239 OK ( 4.18 sec) Ne-periodic-shortrange.inp -772.98184640121042 OK ( 7.20 sec) wB97X-V.inp -1.11098988553660 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-4 (96 of 255) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-cdft (100 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501118 OK ( 4.08 sec) H2O-trunc-auto.inp -75.99943504501115 OK ( 4.38 sec) H2O-coul-0.inp -76.02314790926962 OK ( 3.35 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 6.53 sec) CH3-trunc-auto.inp -39.13005531258013 OK ( 6.56 sec) CH3-trunc-1.inp -39.36116309763652 OK ( 8.15 sec) CH3-trunc-auto-md.inp -0.387264302008E+02 OK ( 11.15 sec) CH3-coul-0.inp -39.39910229689093 OK ( 7.30 sec) h2o-respa.inp -76.02310918725317 OK ( 20.08 sec) h2o-respa_restart.inp -76.02267217093656 OK ( 15.19 sec) H2O-id-auto.inp -88.00800458674918 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-periodic (95 of 255) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-2-2 (101 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420345 OK ( 0.72 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.77 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.87 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.73 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672401 OK ( 0.92 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 1.01 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.93 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.90 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.71 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 1.06 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735481 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 1.07 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.88 sec) UO2-switch2binary_restart-1.inp -77.426302152735062 OK ( 0.93 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.95 sec) UO2-switch2binary_restart-3.inp -77.372160495540072 OK ( 0.94 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 1.08 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.26 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958191 OK ( 1.24 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.45 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.88 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.82 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.95 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.97 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.15 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.80 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 1.09 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.96 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.22 sec) UO2-2x2x2-cascade-1.inp -77.223324647988363 OK ( 3.15 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.83 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089582 OK ( 0.87 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.86 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.84 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.83 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.87 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.81 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915550 OK ( 0.97 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.87 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070537 OK ( 0.93 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068249 OK ( 0.69 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.65 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 1.11 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850414 OK ( 0.67 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854791 OK ( 0.79 sec) UO2-4x4x4-fixd.inp -619.588154772236294 OK ( 1.11 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.25 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.37 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.38 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-7-2 (93 of 255) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-1 (102 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940729 OK ( 5.63 sec) HeH-water-cdft-state-1.inp - OK ( 11.26 sec) HeH-water-cdft-state-2.inp - OK ( 7.83 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 2.81 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 4.95 sec) HeH-water-mixed-cdft-3.inp -2.564762048190536 OK ( 6.34 sec) HeH-water-mixed-cdft-4.inp -2.564762048107657 OK ( 11.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-cdft (100 of 255) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-1-1 (103 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 2.14 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 2.48 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 2.43 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 2.40 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 3.09 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 3.20 sec) H2S-gapw.inp -11.26886317833736 OK ( 2.01 sec) HF_gapw_all_LB.inp -98.78814781394232 OK ( 2.25 sec) OF_gapw_all_lsd_LB.inp -174.10093735008667 OK ( 4.10 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.08 sec) He2-all.inp -5.00398521082518 OK ( 2.25 sec) He2-all-md.inp -5.02915069972344 OK ( 4.11 sec) H2O-gapw-gth-pvh.inp -17.16034506414226 OK ( 2.43 sec) H2O-gapw-all_noortho.inp -75.88145710711670 OK ( 2.87 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 2.41 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.56 sec) Be_GAPW.inp -14.78558413889580 OK ( 1.63 sec) Na_atom.inp -154.80563563672402 OK ( 7.08 sec) h2o_dist.inp -17.10541211310301 OK ( 2.47 sec) H2S-gapw-gop.inp -11.25667348915479 OK ( 3.91 sec) H2S-gapw-ot.inp -11.03318649903101 OK ( 4.24 sec) H2S-gapw-gop-ot.inp -11.25777225793721 OK ( 4.76 sec) xrd.inp - OK ( 2.62 sec) HF_gapw_TPSS.inp -100.48458714805959 OK ( 15.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw (97 of 255) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-4 (104 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 4.61 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.89 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.79 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 4.65 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.12 sec) no-gapw-1.inp 0.243661E+04 OK ( 8.46 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.49 sec) no-gapw-3.inp 0.135134E+05 OK ( 5.97 sec) no-gapw-4.inp 0.380130E+03 OK ( 8.03 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.37 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.63 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.31 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 8.71 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 8.05 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.54 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.25 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.23 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.35 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 7.17 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.89 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.01 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-6 (98 of 255) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kind (105 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725409002 OK ( 7.57 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 8.04 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 9.23 sec) Ar_mixed_cylindrical.inp -21.07447169544874 OK ( 8.82 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 3.96 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 3.63 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 5.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-1-1 (103 of 255) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-polar (106 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 2.08 sec) h2o_LRraman_loc.inp 0.00915 OK ( 7.64 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.29 sec) H2O_md_polar.inp 0.63555 OK ( 17.44 sec) xTB_LRraman.inp 0.00624 OK ( 1.19 sec) xTB_LRraman_loc.inp 0.00868 OK ( 1.11 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-polar (106 of 255) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-5 (107 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005034 OK ( 14.01 sec) H2_dist_0.9_pao.inp -1.153696829898637 OK ( 14.35 sec) H2_dist_1.2_pao.inp -1.105593015894110 OK ( 11.72 sec) H2_dist_0.9_GP.inp -1.153605590904220 OK ( 1.86 sec) H2_dist_0.9_NN.inp -1.153602373734889 OK ( 3.89 sec) H2_dist_0.9_LAZY.inp -1.153510619357516 OK ( 1.75 sec) H2_GP_pot_checkforces.inp - OK ( 5.15 sec) H2_GP_overlap_checkforces.inp - OK ( 5.16 sec) H2_GP_r12_checkforces.inp - OK ( 5.46 sec) H2_LAZY_checkforces.inp - OK ( 5.20 sec) H2_NN_r12_checkforces.inp - OK ( 7.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-4 (104 of 255) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-1 (108 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kind ch2o_1.inp -22.56644338703041 OK ( 2.92 sec) ch2o_2.inp -22.56644338703041 OK ( 2.73 sec) ch2o_3.inp -59.93603129436789 OK ( 3.06 sec) ch2o_4.inp -59.93603129436836 OK ( 2.85 sec) ch2o_5.inp -22.56644338703041 OK ( 2.65 sec) ch2o_6.inp -59.93603129436828 OK ( 2.89 sec) ch2o_7.inp -22.56644338703042 OK ( 2.83 sec) ch2o_8.inp -22.56644338703041 OK ( 2.54 sec) ch2o_9.inp -22.56644338703047 OK ( 2.74 sec) H2_upf.inp -1.13501865813000 OK ( 5.35 sec) H2O_upf.inp -17.11481855701573 OK ( 10.04 sec) CH2O_upf.inp -22.74202569097616 OK ( 11.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-kind (105 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-2 (109 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-1 H2O.inp -17.13993294311399 OK ( 3.41 sec) H2O-print.inp -17.13993294311398 OK ( 8.00 sec) H2O-OT-1.inp -17.13993288675953 OK ( 5.11 sec) H2O-OT-2.inp -17.13993271133303 OK ( 4.77 sec) H2O-OT-3.inp -17.14010565288813 OK ( 8.21 sec) H2O-OT-4.inp -17.13983663795008 OK ( 4.43 sec) H2O-OT-5.inp -17.14028119979764 OK ( 3.98 sec) H2O-OT-6.inp -17.14023441029536 OK ( 5.55 sec) H2-1.inp -0.81434928939886 OK ( 2.26 sec) H2-2.inp -0.80551808334119 OK ( 2.30 sec) H2-3.inp -0.81893458480537 OK ( 2.33 sec) Ar-14.inp -20.95260103651541 OK ( 1.38 sec) Ar-15.inp -20.94915328744440 OK ( 2.85 sec) Ar-16.inp -20.95260103651541 OK ( 1.31 sec) Ar-17.inp -20.94915310647808 OK ( 2.73 sec) Ar-18.inp -20.95260103651542 OK ( 1.59 sec) Ar-19.inp -20.94915329488925 OK ( 2.57 sec) Ar-20.inp -20.95260103651541 OK ( 1.54 sec) Ar-21.inp -20.94915329581157 OK ( 2.80 sec) H2O-7.inp -16.61131961071498 OK ( 3.08 sec) H2O-8.inp -16.81098264028681 OK ( 6.57 sec) H2O-9.inp -16.81101028499616 OK ( 5.25 sec) H2O-10.inp -16.81101154767017 OK ( 6.31 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 6.33 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 5.19 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 5.89 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 6.09 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 5.26 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 4.48 sec) H2O-bs_input.inp -17.13993294311399 OK ( 3.33 sec) H2O-broyden-1.inp -17.16150836007281 OK ( 6.96 sec) H2O-broyden-2.inp -17.16049548018516 OK ( 6.90 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 7.27 sec) H2O-magnetic.inp 0.00000000 OK ( 6.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-1 (99 of 255) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-1 (110 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-1 CO.inp -110.24233125204745 OK ( 1.83 sec) CO_xastphh.inp -100.25171072119294 OK ( 7.33 sec) CO_xastphh_r.inp -90.51322995242325 OK ( 7.87 sec) CO_xastpfh.inp -79.09997117400189 OK ( 7.90 sec) CH3SH_xastpfh_overlap.inp -430.51912534155150 OK ( 28.40 sec) CH3SH_xastpfh_list.inp -430.51907934798277 OK ( 15.76 sec) c8_pmix_gapw_all.inp -302.63376739633446 OK ( 5.44 sec) c8_pmix_gapw_all_xashh.inp -297.77088288752134 OK ( 18.05 sec) c8_broy_gapw_all.inp -303.76231051465953 OK ( 2.04 sec) c8_broy_gapw_all_xashh.inp -296.95066303780504 OK ( 19.77 sec) CO_xastpfh_gsot.inp -79.09997113686504 OK ( 11.29 sec) CO_xastpflex.inp -104.77564814885559 OK ( 8.26 sec) CO_xastpflex_c0.3l0.7.inp -96.35064286530945 OK ( 7.45 sec) CO_xastpflex_c0.3.inp -96.24333752602458 OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-1 (102 of 255) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-4 (111 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257905 OK ( 16.29 sec) ZrF2-PM6.inp -986.05934590953939 OK ( 5.86 sec) Hg_cat.inp -17.60873200000000 OK ( 0.40 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.14 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.17 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.19 sec) Fe2.inp -841.18110698087855 OK ( 0.94 sec) FeC.inp -545.05816363206497 OK ( 1.15 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.88 sec) FeH_7cat.inp -144.32569270051386 OK ( 0.67 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.74 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 15.03 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257905 OK ( 15.85 sec) CH3Cl2.inp -675.24590158166939 OK ( 3.78 sec) c2h5cl.inp -567.95662868872762 OK ( 21.50 sec) sio2.inp -655.26147156431966 OK ( 9.02 sec) stp1.inp -1789.84713338782649 OK ( 3.26 sec) stp2.inp -1866.80999960502186 OK ( 3.21 sec) stp3.inp -1830.57737362865964 OK ( 2.75 sec) stp4.inp -1855.59205973407984 OK ( 2.69 sec) stp6.inp -1789.84713338782649 OK ( 2.96 sec) scan_zn_1w_cp2k.inp -282.31129947389292 OK ( 4.29 sec) zn_1w_debug.inp -329.29454943630560 OK ( 16.62 sec) H2O-32.inp -10178.11028409535720 OK ( 2.94 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.92 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.95 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 1.12 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-2-2 (101 of 255) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-4 (112 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 9.74 sec) JAC_us.inp -0.123302841454E+03 OK ( 9.26 sec) JAC_gen.inp -0.125331681881E+03 OK ( 9.60 sec) arginine.inp 0.109450724370E+00 OK ( 0.23 sec) arginine0.inp 0.115267385339E+00 OK ( 0.18 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.15 sec) water_reord.inp 0.183700943310E-02 OK ( 1.52 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.87 sec) liquid.inp -0.857747949868E+02 OK ( 1.55 sec) wat125.inp -0.201482786158E+01 OK ( 0.74 sec) wat125_Tanneal.inp 125.767 OK ( 0.89 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.86 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.61 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.67 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.70 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.35 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.06 sec) acn-2.inp - OK ( 1.20 sec) H2OFe-5_75-2.inp - OK ( 0.86 sec) I3.inp 0.130398739829E+02 OK ( 0.60 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-5 (107 of 255) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-3 (113 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 5.97 sec) almo-guess.inp -137.653042893416256 OK ( 9.04 sec) almo-scf.inp -137.652214083887714 OK ( 9.42 sec) almo-d.inp -85.963944793517157 OK ( 18.95 sec) almo-fullx.inp -137.653899517584307 OK ( 7.08 sec) almo-fullx-then-scf.inp -137.653043387705964 OK ( 8.31 sec) almo-then-wannier.inp -137.653091046048388 OK ( 8.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-1 (110 of 255) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sccs-2 (114 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878441 OK ( 8.97 sec) CH3_GPW.inp -7.299545357465926 OK ( 16.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-3 (113 of 255) done in 29.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549438 OK ( 12.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sccs-2 (114 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-3 (115 of 255) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hole-funct (116 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.39 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.91 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106244 OK ( 1.01 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.73 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.09 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 1.40 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 0.89 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.44 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 1.81 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.36 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.23 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.22 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.57 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.67 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.22 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.49 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.09 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.25 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.60 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.64 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.56 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.75 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.67 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.69 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.92 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.93 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.24 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-4 (111 of 255) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/MC/regtest (117 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 6.04 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 5.32 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 5.96 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 7.08 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 5.08 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 5.85 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 6.16 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 6.19 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 6.26 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 6.59 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 5.66 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 5.91 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 5.76 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 6.52 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 13.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-1 (108 of 255) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-2 (118 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668927647 OK ( 7.19 sec) Al2O3.inp -202.455703790501957 OK ( 16.06 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 7.26 sec) Co_complex.inp -134.129933981866088 OK ( 11.22 sec) N3_rp_md.inp -270.165560049582268 OK ( 27.78 sec) N3_dp_md.inp -270.165693708853951 OK ( 26.34 sec) N3_rp_dp_md.inp -270.165612978419006 OK ( 28.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-4 (112 of 255) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-bs (119 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.35 sec) MC_QS_restart.inp -51.34909000 OK ( 3.87 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.06 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 0.93 sec) GEMC_swap_box1.inp 0.55872200 OK ( 1.83 sec) canonical.inp 0.55333815 OK ( 0.14 sec) canonical_bias.inp 0.38566238 OK ( 0.31 sec) virial.inp -.723498E+03 OK ( 0.54 sec) hmc.inp -2.49775342 OK ( 9.19 sec) MC_QS_cluster.inp -123.50714373337338 OK ( 21.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/MC/regtest (117 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-filtermat (120 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 2.23 sec) N3-2.inp -29.65932125328837 OK ( 5.38 sec) N3-3.inp -29.49104040784469 OK ( 5.51 sec) N3-4.inp -29.21393266863599 OK ( 5.00 sec) N3-5.inp -29.50636857428370 OK ( 6.13 sec) N3-6.inp -29.47155900850533 OK ( 4.98 sec) N3-7.inp -29.34245996466321 OK ( 6.21 sec) N3-8.inp -27.49588880558318 OK ( 6.67 sec) N3-9.inp -29.51855265920233 OK ( 5.70 sec) N3-10.inp -29.76885496571910 OK ( 4.94 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 2.98 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 3.68 sec) H-1.inp -0.48747822927140 OK ( 1.42 sec) H-2.inp -0.48747588716604 OK ( 1.10 sec) H2O-1.inp -15.42239209734337 OK ( 3.99 sec) H2O.inp -17.16150637178009 OK ( 4.74 sec) H2O-dist-1.inp -34.28553811387586 OK ( 2.88 sec) H2O-dist-2.inp -34.28553811387587 OK ( 2.87 sec) H2O-dist-3.inp -34.28553811387587 OK ( 2.71 sec) H2O-dist-4.inp -34.28553811387586 OK ( 2.57 sec) H2O-dist-8.inp -33.47012389900128 OK ( 1.50 sec) H2_trip.inp -0.71619563505473 OK ( 1.93 sec) C-sic-1.inp -5.25260234791276 OK ( 2.95 sec) C-sic-2.inp -5.28420620593517 OK ( 2.41 sec) C_ot.inp -5.33746454516253 OK ( 2.04 sec) C_fermi.inp -5.34109284627945 OK ( 1.49 sec) Al_fermi.inp -8.17296838750618 OK ( 3.06 sec) H2O-plan-2.inp - OK ( 4.83 sec) H2O-plan-3.inp - OK ( 8.39 sec) H2O-broy.inp -15.92280592861541 OK ( 4.55 sec) H2O-dist-17.inp -33.47012389900128 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-2 (109 of 255) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-4 (121 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 6.52 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832471 OK ( 6.22 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.96 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 2.29 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 1.60 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729764 OK ( 4.92 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.85 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835149 OK ( 5.95 sec) CH_GV09_1.0.inp -4.43307760726137 OK ( 8.90 sec) H2O_GV09_1.0.inp -13.36025091212361 OK ( 10.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hole-funct (116 of 255) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-7 (122 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641264722 OK ( 6.18 sec) Si_bulk8-2.inp -31.297821641257855 OK ( 6.16 sec) Si_bulk8-3.inp -31.297821641274197 OK ( 6.97 sec) Si_bulk8-4.inp -31.297821641269191 OK ( 6.64 sec) Si_bulk8-5.inp -31.297821641685758 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-filtermat (120 of 255) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-pol (123 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 2.16 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 2.18 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 2.06 sec) H2_curvy-1.inp -27.808687287777058 OK ( 2.06 sec) H2_curvy-2.inp -27.808687287777069 OK ( 4.40 sec) H2_curvy-3.inp -27.808687287777065 OK ( 2.39 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 4.24 sec) H2O-ewindow-01.inp -17.178459065016828 OK ( 7.99 sec) H2O-dft-ecube.inp -51.496123150108943 OK ( 6.98 sec) H2O-dipole.inp 0.48621123 OK ( 5.66 sec) H2O-restart-write.inp -51.496123150108943 OK ( 6.95 sec) H2O-restart-read.inp -51.496123419141632 OK ( 4.67 sec) H2O-restart-read-curvy.inp -51.496124074418269 OK ( 5.24 sec) H2O-curvy-prop.inp -17.163926787927860 OK ( 5.27 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 2.14 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 2.17 sec) ch4_DIIS-TRS4.inp -7.995026750654154 OK ( 4.04 sec) cho_DIIS-TRS4.inp -22.137028020221525 OK ( 5.23 sec) C_TRS4.inp -5.308603940701333 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-3 (115 of 255) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-6 (124 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396086 OK ( 7.33 sec) si8_broy_kry.inp -31.06534449698496 OK ( 3.78 sec) si8_broy_kry_r.inp -31.06537126804452 OK ( 7.92 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 5.47 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 5.87 sec) si8_broy_lsd.inp -31.14863007675821 OK ( 4.08 sec) md-01.inp -0.116386167908E+01 OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-7 (122 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-1-2 (125 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833343939 OK ( 12.74 sec) cu2cl6_m3_std.inp -169.43148291609936 OK ( 13.01 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853268 OK ( 12.44 sec) cu2cl6_m3_clp6cud9.inp -183.76051966170513 OK ( 12.63 sec) o2.inp -31.67129696552737 OK ( 15.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-bs (119 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-2-1 (126 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743410 OK ( 5.16 sec) H2O-3.inp -23.374149178307576 OK ( 13.27 sec) N3-rp_colvar.inp -270.215634431174408 OK ( 28.26 sec) Periclase.inp -44.998481897028569 OK ( 6.03 sec) Periclase_2.inp -42.823082192964193 OK ( 10.75 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 4.36 sec) LM-KSDO.inp -5270.28169316256208 OK ( 13.90 sec) LM-KSDO-D.inp -5270.37710158086156 OK ( 15.93 sec) SiO2.inp -2190.75485547152948 OK ( 9.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-2 (118 of 255) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-vdw-corr-2 (127 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.06 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 5.29 sec) deca_cg.inp -0.710872118265617 OK ( 0.13 sec) deca_sc.inp -0.252779471272457 OK ( 0.26 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954797 OK ( 0.87 sec) nacl_sc.inp -160.303854183864075 OK ( 1.46 sec) quartz_cg.inp 0.110910625643E+02 OK ( 11.44 sec) quartz_sc.inp 0.110910625668E+02 OK ( 10.69 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.10 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-pol (123 of 255) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sparsity (128 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797547 OK ( 8.17 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 8.54 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 9.68 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 4.04 sec) Ar_neumann.inp -21.07453252008566 OK ( 10.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-1-2 (125 of 255) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-2 (129 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.01 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 5.31 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.37 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 9.50 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.14 sec) c2h2_list-1.inp 0.287950E+03 OK ( 6.46 sec) no_list-1.inp 0.105739E+04 OK ( 7.83 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 13.26 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 13.86 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 6.33 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.21 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 5.18 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-4 (121 of 255) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-double-hybrid-2 (130 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508739 OK ( 6.72 sec) H2O_DSD-BLYP.inp -76.311305833143166 OK ( 6.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-double-hybrid-2 (130 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest (131 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.26 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.47 sec) JAC_distr.inp -0.123353543684E+03 OK ( 10.60 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.79 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.65 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.68 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.28 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.29 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.45 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.17 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.98 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.12 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.09 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.54 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.60 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.42 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.46 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.25 sec) cubane_15.inp 0.1143720633 OK ( 0.98 sec) cubane_0.inp 0.1143720633 OK ( 1.07 sec) cf_genpot_debug.inp - OK ( 0.19 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.10 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.45 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.45 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 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 ( 0.27 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.29 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.30 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-6 (124 of 255) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-1 (132 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587669 OK ( 4.03 sec) Ar-ref-2.inp -42.09263109461519 OK ( 4.15 sec) Ar-ref-3.inp -42.11488990470016 OK ( 8.87 sec) Ar-ref-4.inp -42.28547136845753 OK ( 9.73 sec) Ar-ref-5.inp -42.11488990470015 OK ( 5.78 sec) Ar-ref-6.inp -42.28547136845753 OK ( 5.88 sec) Ar-ref-7.inp -42.28547136845754 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sparsity (128 of 255) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-dm (133 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.33 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.85 sec) dftd3_t6.inp -84.2986351038 OK ( 5.87 sec) dftd3_t7.inp -84.2986244998 OK ( 6.53 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.17 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.91 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.06 sec) dftd3_t11.inp -84.2986400085 OK ( 5.98 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.27 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.70 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.63 sec) argon-vdW-DF1.inp -85.01056741077613 OK ( 2.25 sec) argon-vdW-DF2.inp -85.17259771466480 OK ( 2.11 sec) argon-vdW-DF-cx.inp -84.51209337687465 OK ( 2.14 sec) argon-vdW-DF1-C09.inp -84.47124087399084 OK ( 2.19 sec) argon-vdW-DF-optB88.inp -84.80655410403901 OK ( 3.10 sec) argon-vdW-DF-optPBE.inp -84.80939078848496 OK ( 2.82 sec) argon-vdW-DF2-b86r.inp -84.59933848151866 OK ( 2.42 sec) argon-vdW-DF-cx0p.inp -42.28866253952497 OK ( 10.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-vdw-corr-2 (127 of 255) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-md-extrap (134 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.93 sec) c2h4.inp -311.78373390456755 OK ( 0.69 sec) ch2o.inp -475.58698781898647 OK ( 0.87 sec) ch4.inp -180.05471494670988 OK ( 0.70 sec) ch4-restart.inp -180.05471494670985 OK ( 0.84 sec) h2o.inp -348.56201315272011 OK ( 0.92 sec) h2o_lsd.inp -348.56201315083570 OK ( 1.11 sec) h2op.inp -325.35457974557710 OK ( 1.15 sec) hcn.inp -346.49686119222849 OK ( 0.87 sec) hf.inp -499.98506659307856 OK ( 0.96 sec) nh4.inp -256.98965446201578 OK ( 1.04 sec) st.inp -2068.33296097919310 OK ( 1.71 sec) ch4-ot.inp -180.05385433112997 OK ( 1.57 sec) h2o_lsd-ot.inp -348.56201309940383 OK ( 9.09 sec) O-ROKS.inp -316.09951999999998 OK ( 0.67 sec) O2-ROKS.inp -641.56947944509807 OK ( 1.03 sec) NO2-ROKS.inp -746.41195758854053 OK ( 1.14 sec) hf_z.inp -499.28113628477752 OK ( 1.15 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.60 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.70 sec) b2h6_pm6.inp -191.26932146375486 OK ( 1.13 sec) ch2o_pm6.inp -440.23051289700743 OK ( 1.16 sec) hcn_pm6.inp -314.52868313880816 OK ( 1.02 sec) md.inp -233.396761017515473 OK ( 2.50 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 1.11 sec) hcl.inp -279.22122951626670 OK ( 3.97 sec) hcl_ot.inp -279.22471953337254 OK ( 18.54 sec) hcl_z.inp -279.21403016786417 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-2-1 (126 of 255) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-double-hybrid-3 (135 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289277 OK ( 11.67 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 12.19 sec) CH3-BP-CAUCHY.inp -7.36936246289276 OK ( 11.86 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 11.99 sec) CH4-BP-MO_DIAG.inp -8.07859057522386 OK ( 9.13 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522386 OK ( 9.17 sec) CH4-BP-NONE.inp -8.07630758920079 OK ( 8.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-2 (129 of 255) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-2-3 (136 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320551 OK ( 6.24 sec) CH3_B2PLYP_allelec.inp -39.834792818663523 OK ( 13.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-double-hybrid-3 (135 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-2-2 (137 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041145 OK ( 1.69 sec) H2-big-2.inp -27.808422055528261 OK ( 1.96 sec) H2-big-3.inp -27.808586398678834 OK ( 1.80 sec) H2-big-4.inp -27.808505168773863 OK ( 1.59 sec) H2-big-5.inp -18.233645147453643 OK ( 1.33 sec) H2-big-6.inp -18.233645147453647 OK ( 0.83 sec) H2-big-7.inp -27.808422055041145 OK ( 2.57 sec) H2-big-8.inp -27.808422055041145 OK ( 2.49 sec) H2-big-9.inp -27.808395635731472 OK ( 2.11 sec) H2-big-10.inp -27.861568883763788 OK ( 4.58 sec) H2-big-11.inp -27.861591070326504 OK ( 7.58 sec) H2-big-12.inp -27.808422055041149 OK ( 2.19 sec) H2O-32-se-ls-2.inp -91.844809918084735 OK ( 2.68 sec) H2-big-nimages.inp -27.808422055041149 OK ( 1.90 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 2.13 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 3.16 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-1 (132 of 255) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-epr-1 (138 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 35.05 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041278 OK ( 20.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ps-implicit-2-3 (136 of 255) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-4 (139 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524878 OK ( 16.29 sec) CH3-BP-NONE_DM.inp -7.36784986949230 OK ( 15.34 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 16.61 sec) CH4-BP-NONE_DM.inp -8.07630758920097 OK ( 13.26 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 13.43 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 7.35 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 6.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-dm (133 of 255) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-3 (140 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.71 sec) c2h4.inp -311.78373390456755 OK ( 0.81 sec) ch2o.inp -475.58698781898784 OK ( 0.98 sec) ch4.inp -180.05471494670988 OK ( 0.87 sec) ch4-restart.inp -180.05471494670985 OK ( 0.79 sec) h2o.inp -348.56201315272017 OK ( 0.83 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.99 sec) h2op.inp -325.35457974557710 OK ( 1.20 sec) hcn.inp -346.49686119222849 OK ( 0.94 sec) hf.inp -499.98506659307861 OK ( 1.03 sec) nh4.inp -256.98965446201612 OK ( 0.78 sec) st.inp -2068.33296095451487 OK ( 1.48 sec) ch4-ot.inp -180.05385433112997 OK ( 1.33 sec) h2o_lsd-ot.inp -348.56201309940423 OK ( 9.73 sec) O-ROKS.inp -316.09951999999998 OK ( 0.63 sec) O2-ROKS.inp -641.56947944509727 OK ( 1.06 sec) NO2-ROKS.inp -746.41195754911780 OK ( 0.97 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.85 sec) h2op_2.inp -329.25843418645297 OK ( 1.93 sec) h2po4.inp -2630.34613336560869 OK ( 6.61 sec) geom.inp -5484.98115383714230 OK ( 10.39 sec) b2h6_pm6.inp -191.26932146375376 OK ( 1.17 sec) ch2o_pm6.inp -440.23051289700760 OK ( 1.09 sec) hcn_pm6.inp -314.52868313880816 OK ( 1.04 sec) H2O-MNDOD.inp -351.41062850631943 OK ( 1.44 sec) hcl.inp -277.98253318495534 OK ( 0.75 sec) brcl.inp -421.70439235431610 OK ( 0.78 sec) sih_x.inp -96.26092844300443 OK ( 0.76 sec) sih_y.inp -96.26092844300445 OK ( 0.51 sec) tio.inp -349.24954119989440 OK ( 1.24 sec) tio_noheader.inp -349.24954119989440 OK ( 1.17 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.92 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.85 sec) h2o_gks.inp -312.50238362395936 OK ( 0.73 sec) h2o_gks_p.inp -312.50255232278636 OK ( 2.75 sec) h2o_gks_e.inp -312.28506268670236 OK ( 1.94 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.92 sec) ice-ewald-nomol.inp -2502.02061965270286 OK ( 0.85 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.93 sec) dimer_atprop.inp -697.08211512090531 OK ( 4.29 sec) h2o_vib.inp 1922.908914 OK ( 4.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest (131 of 255) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-3 (141 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 10.73 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 12.51 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 13.13 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 10.08 sec) H2Om.inp -75.90112324269241 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-epr-1 (138 of 255) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-excl-R (142 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288449 OK ( 3.26 sec) extrap-2.inp -34.29743973262727 OK ( 3.42 sec) extrap-3.inp -34.29743973259222 OK ( 4.55 sec) extrap-4.inp -23.96820372058744 OK ( 3.52 sec) extrap-5.inp -34.29743973259222 OK ( 4.86 sec) extrap-6.inp -34.29743996643141 OK ( 3.53 sec) extrap-7.inp -24.76644638274710 OK ( 3.36 sec) extrap-8.inp -34.29743818524955 OK ( 3.08 sec) extrap-9.inp -34.29743969070997 OK ( 3.51 sec) extrap-10.inp -34.29743973259222 OK ( 4.46 sec) extrap-1-far.inp -34.03789137521024 OK ( 3.25 sec) extrap-2-far.inp -34.03789135561565 OK ( 3.10 sec) extrap-3-far.inp -34.03789135566732 OK ( 4.45 sec) extrap-4-far.inp -34.03789135566568 OK ( 2.94 sec) extrap-5-far.inp -34.03789135566730 OK ( 4.62 sec) extrap-6-far.inp -34.03789123925031 OK ( 3.26 sec) extrap-7-far.inp -34.03789133026790 OK ( 3.41 sec) extrap-8-far.inp -34.03789135566647 OK ( 3.40 sec) extrap-9-far.inp -34.03789156693589 OK ( 3.55 sec) extrap-10-far.inp -34.03789135566730 OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-md-extrap (134 of 255) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-3 (143 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841393 OK ( 7.28 sec) H2O-meta.inp -17.16168353864565 OK ( 6.82 sec) H2O-meta_res0.inp -17.16173774136355 OK ( 4.37 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 2.68 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 5.60 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 5.55 sec) H2O-tpss.inp -34.47564039699694 OK ( 3.57 sec) H2O-tpss_new.inp -34.47564039699695 OK ( 3.78 sec) farming.inp - OK ( 3.42 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 7.22 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.89 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-2-2 (137 of 255) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-excl-G (144 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.13 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.23 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.12 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.36 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.14 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.20 sec) al2o3.inp -0.281494799779E+03 OK ( 0.98 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.97 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.27 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.32 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.26 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.30 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.25 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.25 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.03 sec) NaCl.inp -0.754271873807E+02 OK ( 0.94 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.80 sec) water_2_TS.inp -0.0007023080 OK ( 1.92 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.00 sec) argon.inp -0.0001787063 OK ( 1.57 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.30 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.28 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.31 sec) agpt.inp -0.292077327941E+01 OK ( 0.50 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.09 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.05 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-3 (140 of 255) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-2 (145 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223444 OK ( 7.61 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401855 OK ( 4.18 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 3.63 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702199 OK ( 9.23 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245468360 OK ( 5.48 sec) Li-hybrid-MCY3.inp -7.46323602712941 OK ( 13.19 sec) Ne-hybrid-MCY3.inp -128.86159937472885 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-3 (141 of 255) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lrigpw (146 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.48 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.08 sec) nh3-meta-ref.inp - OK ( 0.21 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.12 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.21 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.00 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.16 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.14 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.32 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.18 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.52 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.73 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.66 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.61 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.73 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.60 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.17 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.18 sec) loop.inp -0.110975214201E+01 OK ( 0.36 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.13 sec) cyhex.inp 0.334467445119E-01 OK ( 0.16 sec) cycbut.inp 0.146699955633E+00 OK ( 0.16 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.67 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.69 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.59 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.68 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.73 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.14 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.20 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.14 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.15 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.40 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.18 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.15 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.16 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.12 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.01 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.85 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.70 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.05 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.15 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.08 sec) nh3-meta-walks_2r.inp 0.146633526481E-01 OK ( 1.01 sec) H2O-meta-combine.inp 0.103330417345E-02 OK ( 0.58 sec) lewis.inp -25.423499443424976 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-4 (139 of 255) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lrigpw-2 (147 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 1.78 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 1.70 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 1.88 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 3.01 sec) C4H10-qmmm-gauss-4.inp -14.20640099629947 OK ( 2.97 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 2.80 sec) C4H10-qmmm-gauss-6.inp -14.20640099629964 OK ( 2.62 sec) C4H10-qmmm-gauss-7.inp -14.93841856898788 OK ( 2.76 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 1.84 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 2.10 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 2.73 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 3.28 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 3.11 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 2.65 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.79 sec) constr.inp -28.2314151412 OK ( 5.13 sec) C4H10-qmmm-gauss-12.inp -14.20640099629963 OK ( 3.01 sec) constr_hb_mm.inp -30.72831524242598 OK ( 3.88 sec) constr_hb_qm.inp -30.55019251857210 OK ( 4.11 sec) water_3_dist.inp -0.171314409831E+02 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-3 (143 of 255) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-3 (148 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285329 OK ( 5.55 sec) H2_tz2p_lri_diag.inp -1.05776908392352 OK ( 2.59 sec) H2_tz2p_lri_ot.inp -1.10263848158258 OK ( 2.72 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.52 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.16 sec) O2_debug_ints.inp - OK ( 3.54 sec) H2O_lri_stress.inp -17.14960221353846 OK ( 3.82 sec) H2O_lri_inv_autoselect.inp -17.14529622380448 OK ( 2.70 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 2.83 sec) H2O_lri_molopt.inp -17.16069054718951 OK ( 6.64 sec) H2O_lri_ppl.inp 0.00096169 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lrigpw (146 of 255) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-3 (149 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.23 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-excl-R (142 of 255) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gw-cubic (150 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.27 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.05 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.08 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 ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.12 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.09 sec) U.inp -25598.253318868814 OK ( 5.16 sec) Ru.inp -15.9518066199 OK ( 1.97 sec) Ru_basis.inp -15.951806619855 OK ( 0.08 sec) Ru_conf.inp -15.9897774741 OK ( 3.30 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.15 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.10 sec) atom_5.inp -0.462506882641 OK ( 0.10 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.08 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.05 sec) slater_0.inp -2.847630187388 OK ( 0.10 sec) slater_1.inp -526.292493965898 OK ( 0.05 sec) slater_2.inp -24.243036046115 OK ( 0.29 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 3762956.0619062707 OK ( 0.18 sec) slater_7.inp -2.8616551247 OK ( 0.62 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615443522 OK ( 0.32 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766750989 OK ( 2.77 sec) C.inp -37.799871796427 OK ( 0.25 sec) C_ADMM.inp -37.758721798836 OK ( 0.18 sec) C_tpss.inp -37.801438870459 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-2 (145 of 255) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-double-hybrid-1 (151 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600799052118 OK ( 6.27 sec) 2H2O_dpa_2.inp -34.38595909319208 OK ( 7.20 sec) 2H2O_dpa_3.inp -34.38555834394031 OK ( 7.48 sec) 2H2O_dpa_4.inp -34.32111638160472 OK ( 6.22 sec) 2H2O_dpa_5.inp -34.38555825247174 OK ( 10.44 sec) 2H2O_dpa_6.inp -34.32111657565925 OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lrigpw-2 (147 of 255) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-4 (152 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.22 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.18 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-excl-G (144 of 255) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-3 (153 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346203028913 OK ( 11.47 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-double-hybrid-1 (151 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-6-4 (154 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 9.01 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522385 OK ( 9.06 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105475 OK ( 8.90 sec) CH4-BP-CAUCHY.inp -8.07859057522385 OK ( 9.18 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 8.39 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.86 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003346678 OK ( 6.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-3 (148 of 255) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/LIBTEST (155 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463676 OK ( 10.84 sec) H2O_ADMM_MP2.inp -17.098151921466599 OK ( 17.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-4 (152 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-5-vib (156 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.55 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 3.22 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 2.86 sec) HeH-mixed-cdft-1.inp 509.054275708795 OK ( 1.15 sec) HeH-mixed-cdft-2.inp 509.054275708796 OK ( 1.33 sec) HeH-mixed-cdft-3.inp 544.950180203084 OK ( 1.11 sec) HeH-mixed-cdft-11.inp 616.641603574336 OK ( 1.28 sec) HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 1.42 sec) HeH-mixed-cdft-5.inp -2.432588089626467 OK ( 1.34 sec) HeH-mixed-cdft-6.inp -2.438344396867027 OK ( 2.76 sec) HeH-mixed-cdft-7.inp -2.438344396867022 OK ( 2.74 sec) HeH-mixed-cdft-12.inp -2.84548287253435 OK ( 1.37 sec) HeH-mixed-cdft-8.inp 509.054275708795 OK ( 1.37 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 1.63 sec) HeH-mixed-cdft-10.inp -2.438344396867001 OK ( 3.74 sec) HeH-mixed-cdft-13.inp -2.84548287253435 OK ( 1.49 sec) HeH-mixed-cdft-14.inp -2.432588089626467 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-3 (149 of 255) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-stress (157 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664210 OK ( 2.15 sec) c8_broy.inp -43.77621008751520 OK ( 1.90 sec) c8_broy_gop.inp -44.22132785405783 OK ( 3.81 sec) c8_broy_gapw.inp -41.31719460954801 OK ( 2.39 sec) c8_broy_gapw_gop.inp -41.82739236902284 OK ( 4.36 sec) Ne_nlcc_md.inp -70.15254024270207 OK ( 7.08 sec) c8_broy_elpa.inp -43.77621008751773 OK ( 2.35 sec) Ne_GAPW_nlcc_md.inp -70.17028025545554 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-6-4 (154 of 255) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-1 (158 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.64 sec) wat_freq_norot.inp 1736.710173 OK ( 0.68 sec) wat_freq_freeze.inp -37.593284 OK ( 0.68 sec) wat_mode_sel.inp - OK ( 0.47 sec) wat_mode_sel_range.inp - OK ( 0.59 sec) wat_md_vib_init.inp 165.644 OK ( 0.54 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.34 sec) N3dye_geoopt.inp 0.5616272352 OK ( 9.03 sec) N3dye_vib_bfgs.inp 1503.824517 OK ( 2.41 sec) N3dye_vib_bfgs2.inp 1721.151837 OK ( 1.25 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.06 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.17 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.74 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.17 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-5-vib (156 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-4 (159 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 15.72 sec) ch3.inp 2.83902802E+01 OK ( 7.66 sec) ch4-admm.inp -7.10696622E+00 OK ( 12.14 sec) h2o.inp 1.26297507E+01 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-stress (157 of 255) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-2 (160 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.07 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.08 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.09 sec) c_27_Fe2C.inp - OK ( 0.09 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.06 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.05 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.15 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.08 sec) c_27_ReSi2.inp - OK ( 0.07 sec) c_27_Sb2O3.inp - OK ( 0.10 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.09 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.11 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.06 sec) c_28_aHg.inp - OK ( 0.07 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.06 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.08 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.05 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.20 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.14 sec) c_2_Cf.inp - OK ( 0.10 sec) c_2_P2I4.inp - OK ( 0.05 sec) c_31_aMn.inp - OK ( 0.13 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.10 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.08 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.06 sec) c_32_aReO3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-3 (153 of 255) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-3 (161 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289277 OK ( 10.93 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289276 OK ( 11.11 sec) CH3-BP-NONE.inp -7.36784986949229 OK ( 11.84 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 12.75 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704017 OK ( 11.10 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761930 OK ( 16.92 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 14.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-admm-1 (158 of 255) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-5 (162 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-3 CO.inp -113.27555193628898 OK ( 4.83 sec) CO_xastpxhh.inp -103.60211898341120 OK ( 11.59 sec) CO_xastpval.inp -113.27555193676133 OK ( 3.00 sec) CO_xastpxhh_loclist.inp -89.94440214377434 OK ( 7.76 sec) CO_xes_core1homo0.inp -112.77416154443745 OK ( 4.84 sec) CO_xes_core0.5.inp -103.51266887220318 OK ( 10.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-3 (161 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-laplace-mp2 (163 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/LIBTEST test_01.inp - OK ( 4.46 sec) test_02.inp - OK ( 0.65 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.05 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 5.71 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 0.12 sec) test_cp_fm_gemm_02.inp - OK ( 0.16 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 3.30 sec) dbcsr_multistack.inp - OK ( 0.85 sec) dbcsr_types.inp - OK ( 2.84 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 10.49 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 10.50 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 5.29 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 3.76 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 5.34 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 8.66 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 8.25 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 8.48 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 8.80 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 9.34 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.79 sec) test_eri_mme_accuracy.inp - OK ( 0.87 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.24 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.94 sec) test_eri_mme_performance.inp - OK ( 2.07 sec) test_minimax.inp - OK ( 0.77 sec) test_shg_integrals_01.inp - OK ( 1.52 sec) test_shg_integrals_02.inp - OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/LIBTEST (155 of 255) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-1 (164 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.15 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.09 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.11 sec) c_32_Ca7Ge.inp - OK ( 0.23 sec) c_32_causterite.inp - OK ( 0.11 sec) c_32_cferrite.inp - OK ( 0.43 sec) c_32_Cr23C6.inp - OK ( 0.36 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.08 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.09 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.28 sec) c_32_fcc.inp - OK ( 0.19 sec) c_32_ferrite.inp - OK ( 0.22 sec) c_32_fluorite.inp - OK ( 0.16 sec) c_32_Ga4Ni3.inp - OK ( 0.14 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.23 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.19 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.16 sec) c_32_NbO.inp - OK ( 0.08 sec) c_32_NiTi2.inp - OK ( 0.22 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.10 sec) c_32_Si34.inp - OK ( 0.17 sec) c_32_Si46.inp - OK ( 0.14 sec) c_32_spinel.inp - OK ( 0.23 sec) c_32_UB12.inp - OK ( 0.21 sec) c_3_Te.inp - OK ( 0.04 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.09 sec) c_5_aSe.inp - OK ( 0.10 sec) c_5_AsGa.inp - OK ( 0.07 sec) c_5_AsK3S4.inp - OK ( 0.07 sec) c_5_Au5Mn2.inp - OK ( 0.10 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.10 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.04 sec) c_5_P84.inp - OK ( 0.17 sec) c_5_PdSn2.inp - OK ( 0.07 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.11 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.09 sec) c_7_PdAl.inp - OK ( 0.12 sec) c_8_AlF3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-4 (159 of 255) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rpa-cubic-scaling (165 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.15 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.10 sec) c_17_V4Zn5.inp - OK ( 0.12 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.09 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.07 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.08 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.08 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.13 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.09 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.09 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.10 sec) c_24_hcpA3.inp - OK ( 0.09 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.10 sec) c_24_Li3N.inp - OK ( 0.07 sec) c_24_LiBC.inp - OK ( 0.11 sec) c_24_londsalite.inp - OK ( 0.10 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.10 sec) c_24_sHex.inp - OK ( 0.05 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.09 sec) c_25_AlPS4.inp - OK ( 0.12 sec) c_25_BaS3.inp - OK ( 0.08 sec) c_27_aIrV.inp - OK ( 0.09 sec) c_27_aNp.inp - OK ( 0.08 sec) c_27_aS.inp - OK ( 0.08 sec) c_27_aU.inp - OK ( 0.17 sec) c_27_bP.inp - OK ( 0.10 sec) c_27_C3Cr7.inp - OK ( 0.15 sec) c_27_CaCl2.inp - OK ( 0.12 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-2 (160 of 255) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-4-3 (166 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483380 OK ( 11.21 sec) RI_laplace_MP2_CH3.inp -7.261764758834913 OK ( 13.75 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493404 OK ( 13.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-laplace-mp2 (163 of 255) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-2 (167 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.09 sec) HeH-cdft-newton-fd1.inp -2.432124886311575 OK ( 6.61 sec) HeH-cdft-md-newton-1-1.inp -2.438122049284957 OK ( 3.88 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477735 OK ( 4.77 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478504 OK ( 4.51 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301753 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-4-3 (166 of 255) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-3 (168 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.05 sec) c_8_Ni3S2.inp - OK ( 0.09 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.07 sec) c_9_NiS.inp - OK ( 0.11 sec) c_s24_CrCl3.inp - OK ( 0.15 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.09 sec) G_C2v.inp - OK ( 0.06 sec) G_C3h.inp - OK ( 0.06 sec) G_C3.inp - OK ( 0.05 sec) G_C3v.inp - OK ( 0.09 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.04 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.10 sec) G_C5.inp - OK ( 0.05 sec) G_C5v.inp - OK ( 0.04 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.04 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.04 sec) G_C7.inp - OK ( 0.10 sec) G_C7v.inp - OK ( 0.05 sec) G_C8h.inp - OK ( 0.05 sec) G_C8.inp - OK ( 0.05 sec) G_C8v.inp - OK ( 0.04 sec) G_Ci.inp - OK ( 0.10 sec) G_Cinfv.inp - OK ( 0.06 sec) G_Cs.inp - OK ( 0.05 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.04 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.04 sec) G_D4h.inp - OK ( 0.04 sec) G_D4.inp - OK ( 0.04 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.04 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.03 sec) G_D6h.inp - OK ( 0.03 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.04 sec) G_D7.inp - OK ( 0.04 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.04 sec) G_D8.inp - OK ( 0.04 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.05 sec) G_Kh.inp - OK ( 0.04 sec) G_Oh.inp - OK ( 0.04 sec) G_O.inp - OK ( 0.09 sec) G_S4.inp - OK ( 0.03 sec) G_S6.inp - OK ( 0.04 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.04 sec) G_Th.inp - OK ( 0.05 sec) G_T.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-5 (162 of 255) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rtp-2 (169 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.91 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.32 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.39 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.80 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.56 sec) ethene.inp 0.300193181240E-02 OK ( 0.90 sec) butane.inp 0.465913117368E-01 OK ( 1.42 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.93 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.37 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.35 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.24 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.21 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.23 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.19 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.20 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.15 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.18 sec) h2po4.inp -0.793833783008E+01 OK ( 0.82 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.54 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.09 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.26 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.10 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.11 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.03 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-2 (167 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-6-3 (170 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.07 sec) c_10_Al3Ni2.inp - OK ( 0.06 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.35 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.07 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.06 sec) c_10_WC.inp - OK ( 0.05 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.11 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.06 sec) c_15_chalcopyrite.inp - OK ( 0.13 sec) c_15_PZT.inp - OK ( 0.11 sec) c_15_stannite.inp - OK ( 0.11 sec) c_17_Al2Cu.inp - OK ( 0.09 sec) c_17_Al3Ti.inp - OK ( 0.08 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.11 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.05 sec) c_17_AsCuSiZr.inp - OK ( 0.11 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.14 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.06 sec) c_17_bNp.inp - OK ( 0.05 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.07 sec) c_17_Cu2Sb.inp - OK ( 0.07 sec) c_17_CuTi3.inp - OK ( 0.08 sec) c_17_Ga2Hf.inp - OK ( 0.10 sec) c_17_gCuTi.inp - OK ( 0.10 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.10 sec) c_17_In.inp - OK ( 0.12 sec) c_17_Ir3Si.inp - OK ( 0.13 sec) c_17_Mn12Th.inp - OK ( 0.17 sec) c_17_Mn3O4.inp - OK ( 0.11 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.09 sec) c_17_NbP.inp - OK ( 0.08 sec) c_17_PbO.inp - OK ( 0.06 sec) c_17_PPr4.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sym-1 (164 of 255) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-15 (171 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 29.87 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 27.65 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 23.84 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 27.29 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 32.14 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005365279 OK ( 29.11 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644225722 OK ( 28.46 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 39.77 sec) G0W0_OH_PBE.inp 11.80 OK ( 27.90 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 21.77 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 27.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gw-cubic (150 of 255) done in 339.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-2 (172 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.81 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.11 sec) H+.inp 0.016349647995117 OK ( 0.81 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.76 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896628 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632419 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.02 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.02 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.03 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.03 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.04 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.07 sec) multipole_zero.inp 0.113890035603410 OK ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.52 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.75 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.06 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 1.68 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.60 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.50 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.93 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105015 OK ( 1.78 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.10 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.11 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-3 (168 of 255) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-2 (173 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148550626 OK ( 4.14 sec) si8_lsd_broy_wc_list.inp 992.1692767149 OK ( 3.83 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503616 OK ( 3.94 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.78 sec) c8_kerker.inp -44.11857062837849 OK ( 1.44 sec) c8_pmix.inp -43.56688833744325 OK ( 1.79 sec) c8_pmix_gapw.inp -41.11266625407770 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-6-3 (170 of 255) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-4-2 (174 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.29 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.22 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.29 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.23 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.23 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.30 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.34 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.29 sec) fixed_points.inp 17.200199874623529 OK ( 0.06 sec) mtd_test0.inp -0.752844452896E-02 OK ( 4.54 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 4.34 sec) mtd_test0_cuthill.inp -0.876148635013E-02 OK ( 4.35 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 5.11 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-15 (171 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/DFTB/regtest-nonscc (175 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.17 sec) HeH-cdft-newton-fd1backward.inp -2.80099140994537 OK ( 2.02 sec) HeH-cdft-newton-fd2.inp -2.71319984241109 OK ( 2.55 sec) HeH-cdft-newton-fd1central.inp -2.76357578926650 OK ( 2.54 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852690856134 OK ( 5.13 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516489 OK ( 1.99 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811925674 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-4-2 (174 of 255) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-2 (176 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581148 OK ( 4.19 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728379 OK ( 6.84 sec) CH3-hybrid-handh-lsd.inp -39.50416074421442 OK ( 6.08 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535638 OK ( 6.50 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303291 OK ( 6.79 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 4.34 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-2 (172 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-4 (177 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.97 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.66 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.11 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.72 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.94 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.03 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 2.31 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.05 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.86 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 3.11 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 3.88 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 3.99 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 4.35 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.78 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701466610 OK ( 10.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rtp-2 (169 of 255) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-5 (178 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593118 OK ( 15.10 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846593072 OK ( 14.80 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458563 OK ( 12.47 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935899630 OK ( 5.30 sec) Cubic_RPA_CH3.inp -7.414901056476046 OK ( 17.67 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948836 OK ( 14.52 sec) RPA_kpoints_H2O.inp -17.384612021187419 OK ( 25.34 sec) RPA_kpoints_H2O_batched.inp -17.384612021187422 OK ( 34.69 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520405 OK ( 15.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rpa-cubic-scaling (165 of 255) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-shell-pol (179 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429762018 OK ( 10.41 sec) input_shell.inp -178.836492433318000 OK ( 10.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-shell-pol (179 of 255) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-stress (180 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 2.31 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 3.20 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 3.63 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 3.58 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 13.75 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 11.62 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 10.55 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 2.19 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.34 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.37 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.65 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.63 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.88 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 1.83 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 1.99 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-2 (173 of 255) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hirshfeld (181 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 4.68 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 5.03 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.98 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 10.08 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 9.71 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 6.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-5 (178 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-image (182 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.72 sec) ch2o-2.inp -5.82159061359820 OK ( 1.58 sec) ch2o-3.inp -5.81373413468792 OK ( 1.61 sec) ch2o-r.inp -5.81373413468792 OK ( 1.55 sec) h2-1.inp -0.70875565358819 OK ( 0.39 sec) h2-2.inp -0.70875565358819 OK ( 0.54 sec) h2-3.inp -0.70875565358819 OK ( 0.36 sec) h2-4.inp -0.71042952969308 OK ( 0.41 sec) h2o-32_1.inp -131.08636939008775 OK ( 1.78 sec) h2o-32_2.inp -131.07999691054357 OK ( 1.71 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.79 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.93 sec) MoS.inp -2.99616182900092 OK ( 1.34 sec) n2.inp -4.86560729572791 OK ( 2.86 sec) s2.inp -4.83731808711857 OK ( 1.32 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.92 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.32 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.54 sec) co2_1.inp -8.55586246566686 OK ( 0.97 sec) co2_2.inp -8.55586246566686 OK ( 0.96 sec) co2_3.inp -8.55586246566686 OK ( 1.05 sec) si_kp1.inp -10.06358203475392 OK ( 0.81 sec) si_kp2.inp - OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/DFTB/regtest-nonscc (175 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-4 (183 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 3.04 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 5.85 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.21 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 8.99 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-stress (180 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-meta (184 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-4 4ring1.inp -596.99320450896482 OK ( 5.32 sec) 4ring2.inp -596.99253686474344 OK ( 6.00 sec) 5ring1.inp -747.21035426294873 OK ( 5.30 sec) 5ring2.inp -747.21035426294918 OK ( 5.24 sec) 5ring3.inp -747.20965558444084 OK ( 5.62 sec) 6ring1.inp -896.90110401255629 OK ( 4.94 sec) 6ring2.inp -896.90118006226862 OK ( 5.29 sec) 6ring3.inp -896.90058084917382 OK ( 5.38 sec) 6ring4.inp -896.90057395783913 OK ( 4.82 sec) 6ring5.inp -896.90289319870612 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-4 (177 of 255) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-2 (185 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.22 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.68 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.78 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.64 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.55 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.66 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.69 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.62 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.84 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.57 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.82 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.60 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.64 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.88 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.90 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.84 sec) sod.inp 0.119421504330E+02 OK ( 0.17 sec) sod2.inp 0.119421504330E+02 OK ( 0.17 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.12 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.34 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.08 sec) H2O-ST_debug.inp 0.0000019782 OK ( 3.01 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 1.00 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 1.11 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.58 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.68 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-2 (176 of 255) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-refine-2 (186 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 3.50 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 3.55 sec) Cu-H2-qmmm-image-2.inp -1.15440438006383 OK ( 3.66 sec) Cu-H2-qmmm-image-3.inp -1.11673069976122 OK ( 4.69 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-image (182 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-2-1 (187 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260891 OK ( 1.88 sec) 2gly_IT-NEB-CV.inp -1.78745287552937 OK ( 2.18 sec) 2gly_IT-NEB-CV-res.inp -1.79824935554044 OK ( 0.96 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294949110 OK ( 4.67 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84491415275511 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-4 (183 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-vdw-corr-1 (188 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 20.86 sec) acid_water_meta.inp -79.84585655592825 OK ( 7.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-meta (184 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/DFTB/regtest (189 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482774 OK ( 19.22 sec) H2O-02.inp -17.157097357547691 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-2 (185 of 255) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/xTB/regtest (190 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 3.99 sec) H2-vib_tc.inp -5.75138548 OK ( 3.77 sec) H2O-2.inp -17.14619644954590 OK ( 3.41 sec) H2O-3.inp -17.14553123459408 OK ( 3.67 sec) H2O-4.inp -17.14677584574920 OK ( 3.77 sec) ZrO.inp -62.20520122489680 OK ( 2.01 sec) Ar-12.inp -21.04251999575907 OK ( 2.10 sec) Ar-13.inp -21.12624107439710 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-2-1 (187 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-9 (191 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 2.07 sec) htest_2.inp -17.14603641576940 OK ( 2.45 sec) htest_3.inp -17.14603641576939 OK ( 2.22 sec) htest_4.inp -17.14603641576939 OK ( 1.95 sec) htest_5.inp -17.14603641576939 OK ( 2.20 sec) htest_6.inp -17.14603641576939 OK ( 2.43 sec) htest_7.inp -17.13771713040778 OK ( 2.24 sec) htest_8.inp -17.13771713040779 OK ( 2.04 sec) htest_9.inp -17.13771713040777 OK ( 2.16 sec) hlsd_1.inp -16.81101156919300 OK ( 3.02 sec) hlsd_2.inp -16.81101156919301 OK ( 3.40 sec) hlsd_3.inp -16.81101156919300 OK ( 3.10 sec) hlsd_4.inp -16.81101156919301 OK ( 2.98 sec) hlsd_5.inp -16.81101156919301 OK ( 2.95 sec) hlsd_6.inp -16.80070757657568 OK ( 3.17 sec) hlsd_7.inp -16.80070757657568 OK ( 3.39 sec) hlsd_8.inp -16.80070757657568 OK ( 3.09 sec) hlsd_9.inp -16.80070757657568 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hirshfeld (181 of 255) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-gapw (192 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093859 OK ( 7.05 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.53 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.93 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.96 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.19 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.72 sec) dftd3_t2.inp -0.00006284604445 OK ( 1.11 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.35 sec) dftd3src1.inp -0.02610167828267 OK ( 7.39 sec) dftd3src2.inp -0.01190472609911 OK ( 11.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dft-vdw-corr-1 (188 of 255) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-4-1 (193 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 1.37 sec) wdim_nonscc.inp -4.10498450145550 OK ( 1.52 sec) wdimmc_scc.inp -4.07060757309578 OK ( 1.31 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 1.40 sec) epc_1.inp -4.07357205844602 OK ( 1.47 sec) epc_2.inp -4.07355023693330 OK ( 0.88 sec) epc_3.inp -4.10500910796087 OK ( 1.09 sec) epc_4.inp -4.07358020377115 OK ( 1.29 sec) fdeb_1.inp - OK ( 2.77 sec) fdeb_2.inp - OK ( 2.69 sec) fdeb_3.inp - OK ( 2.11 sec) fdeb_4.inp - OK ( 3.31 sec) fdeb_5.inp - OK ( 2.30 sec) fdeb_6.inp - OK ( 3.19 sec) fdeb_7.inp - OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/DFTB/regtest (189 of 255) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-4 (194 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728121 OK ( 4.18 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 3.31 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 7.54 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-gapw (192 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/TMC/regtest (195 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 1.74 sec) wdim_nonscc.inp -5.77017237051011 OK ( 1.42 sec) wdimmc_scc.inp -5.76659939309740 OK ( 1.34 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 1.26 sec) epc_1.inp -5.77019903377017 OK ( 1.64 sec) epc_2.inp -5.77017237051011 OK ( 0.87 sec) epc_3.inp -5.77019903377017 OK ( 1.62 sec) epc_4.inp -5.77021119370205 OK ( 1.45 sec) fdeb_1.inp - OK ( 2.92 sec) fdeb_2.inp - OK ( 3.10 sec) fdeb_3.inp - OK ( 2.18 sec) fdeb_4.inp - OK ( 3.59 sec) fdeb_5.inp - OK ( 2.57 sec) fdeb_6.inp - OK ( 3.19 sec) fdeb_7.inp - OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/xTB/regtest (190 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-1 (196 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.29 sec) HeH-cdft-secant.inp -2.43380161366968 OK ( 3.07 sec) HeH-cdft-broyden-bt1.inp -2.43247404298126 OK ( 4.57 sec) HeH-cdft-broyden-bt2.inp -2.43226496743097 OK ( 4.25 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788891751 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-4-1 (193 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-chi-1 (197 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 18.85 sec) C2H4_GRRM.inp -13.92453880691069 OK ( 3.21 sec) h2o_GRRM.inp 1465.664690 OK ( 3.57 sec) C2H4_frozen_GRRM.inp -13.92453880691070 OK ( 3.36 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.55 sec) C2H4_SCINE.inp -13.13721155237896 OK ( 3.20 sec) h2o_SCINE.inp 1465.664690 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gpw-9 (191 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-14 (198 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.12 sec) TMC_prot_reorder.inp 4.7761910846989677 OK ( 0.50 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.21 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.13 sec) TMC_NPT.inp 4.4183527090890662 OK ( 0.28 sec) TMC_NPT_2pot.inp 4.7682876287347993 OK ( 0.48 sec) TMC_NPT_2pot_2.inp 4.7658426157334555 OK ( 0.47 sec) TMC_NPT_2pot_PT.inp 4.7855708318741694 OK ( 0.28 sec) TMC_sub_box.inp - OK ( 0.44 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.08 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/TMC/regtest (195 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-10 (199 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.17 sec) crys_per_qmmm_anal.inp -0.03306937241472 OK ( 2.30 sec) crys_per_qmmm_spln.inp -0.03306936676751 OK ( 2.61 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.71 sec) acn-qmmm-re.inp -14.78512402427766 OK ( 2.99 sec) acn-conn-1.inp -291.98859621143407 OK ( 10.75 sec) wat_nacl.inp -16.691503876219254 OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-4 (194 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-refine (200 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 5.96 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 5.68 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 8.16 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 8.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-chi-1 (197 of 255) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-1 (201 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666935 OK ( 3.49 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 3.58 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 4.00 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 3.53 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 4.48 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 4.08 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 4.81 sec) o2_ot_lwdn_diis_1.inp -31.81621403028393 OK ( 4.99 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 1.67 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 1.52 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 1.68 sec) h2o_ot_precond_6.inp -15.99918948158305 OK ( 1.66 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 1.77 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 1.58 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 1.33 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 1.75 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 4.45 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 4.44 sec) no_ot_precond_5.inp -24.52785846603321 OK ( 4.46 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 4.33 sec) no_ot_precond_7.inp -24.50843741738433 OK ( 4.25 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 4.53 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 4.24 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-refine-2 (186 of 255) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/SE/regtest_2 (202 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.18 sec) pot_input.inp 0.427871243040E-01 OK ( 0.45 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.60 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.53 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.52 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.45 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.56 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.53 sec) gmax.inp -0.108299222629E+01 OK ( 0.74 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.10 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.65 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.66 sec) argon.inp -0.211229963864E+00 OK ( 0.58 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.63 sec) water_1.inp 0.374760458659E-02 OK ( 1.60 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.58 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.61 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.66 sec) water_2.inp 0.268336530288E-02 OK ( 1.57 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-1-1 (196 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-1 (203 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.54 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.66 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.60 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.69 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 0.67 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.734695738723E+00 OK ( 2.62 sec) imp_test_11.inp 0.804574647188983 OK ( 0.03 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 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 ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.66 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.56 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.52 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.54 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.57 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.47 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.55 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.59 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.03 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-14 (198 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-2 (204 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.10 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.16 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.13 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.18 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.11 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.03 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.15 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 1.12 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.09 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.44 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.17 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.94 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.17 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.70 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.45 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-10 (199 of 255) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-2-erf (205 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012424 OK ( 7.10 sec) Li.inp -7.442887463667669 OK ( 9.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mp2-1 (203 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-md-lgvregion (206 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 3.05 sec) water-cdft-1.inp 7.980507208154 OK ( 1.51 sec) water-cdft-2.inp 7.980507208154 OK ( 1.69 sec) water-cdft-3.inp 7.980507208154 OK ( 1.74 sec) water-cdft-4.inp 7.980507208154 OK ( 1.75 sec) water-cdft-5.inp 7.980507208154 OK ( 1.87 sec) water-cdft-6.inp 7.980507208154 OK ( 1.46 sec) water-cdft-9.inp 9.993315307080 OK ( 6.33 sec) water-cdft-7.inp 7.895327942825 OK ( 1.55 sec) water-cdft-8.inp 7.980463707323 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-1 (201 of 255) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-2-swave (207 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.92 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 2.11 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.90 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.77 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.73 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 2.11 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 2.00 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 2.05 sec) Si_tersoff_qmmm.inp -3418.06809308971151 OK ( 12.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/SE/regtest_2 (202 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-8 (208 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 2.75 sec) NO2-ROKS.inp -203.77833570926913 OK ( 3.91 sec) C-levelshift.inp -37.44694658478289 OK ( 2.53 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 4.21 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-gapw-2 (204 of 255) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-2 (209 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 4.28 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 4.20 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 4.21 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 4.05 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 6.18 sec) o2_ot_refine_2.inp -31.29867256671146 OK ( 5.46 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 5.95 sec) o2_ot_refine_diis_2.inp -31.26277230138732 OK ( 5.82 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 4.55 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-refine (200 of 255) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-eda (210 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.41 sec) G87_2.inp -0.145433971013E+01 OK ( 2.21 sec) G96.inp -0.136974966200E+01 OK ( 2.35 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.19 sec) water.inp -0.217671791223E-04 OK ( 1.52 sec) water_vel.inp 0.326955141887E-03 OK ( 1.52 sec) water_2.inp 0.210987116850E-02 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-8 (208 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-gauss (211 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641211 OK ( 19.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-eda (210 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-3 (212 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 1.53 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 1.43 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 1.48 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 1.61 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 1.50 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 1.58 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 1.38 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 1.62 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 1.39 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 1.45 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 1.40 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-2-erf (205 of 255) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-epr-2 (213 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 4.61 sec) langevin_regions-2.inp -34.29677997265435 OK ( 4.92 sec) langevin_regions-3.inp -34.28350376127468 OK ( 4.93 sec) langevin_regions-4.inp -34.28727275621165 OK ( 4.81 sec) langevin_regions-5.inp -34.36743837328400 OK ( 7.35 sec) langevin_regions-6.inp -34.36335765695710 OK ( 7.04 sec) langevin_regions-7.inp -34.37404052082775 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-md-lgvregion (206 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-1-vib (214 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 2.37 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.29 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.38 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.10 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.11 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.13 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.10 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.19 sec) HeH-cdft-5.inp 0.1451730892954 OK ( 1.55 sec) HeH-cdft-6.inp 0.1451730892952 OK ( 1.41 sec) HeH-cdft-7.inp 0.1451730892954 OK ( 1.71 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.24 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-2 (209 of 255) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-all-electron (215 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 1.73 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743673 OK ( 1.61 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 1.33 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 1.39 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 1.58 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 1.52 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 1.86 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 1.66 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-2-swave (207 of 255) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-1 (216 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.69 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.37 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-all-electron (215 of 255) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FARMING/regtest-1 (217 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 10.81 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 5.08 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-epr-2 (213 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/TMC/regtest_ana_post_proc (218 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880895 OK ( 4.82 sec) wfn_ex2.inp -636.12635360967317 OK ( 4.86 sec) wfn_ex3.inp -636.12635356502778 OK ( 4.67 sec) wfn_ex4.inp -636.12635359100113 OK ( 5.40 sec) H2O-4.inp -636.04298707893452 OK ( 7.05 sec) LiH.inp 1.045281E+01 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-3 (212 of 255) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FE/regtest-1 (219 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.03 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.03 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.04 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.02 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.03 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.03 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.03 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.03 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.03 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.03 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.03 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.03 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.09 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.08 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.06 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.02 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-gauss (211 of 255) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-9 (220 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088583 OK ( 3.87 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104157 OK ( 3.85 sec) H2O-hybrid-pbe0.inp -76.31995335312672 OK ( 4.05 sec) H2O-hybrid-b3lyp.inp -76.37338940401860 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hybrid-1 (216 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-refine-3 (221 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 3.78 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 3.37 sec) vib-mixed.inp 2160.694012 OK ( 7.39 sec) dip-mixed.inp -17.248506334900597 OK ( 5.17 sec) vib-int-mixed.inp 2284.491113 OK ( 15.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-1-vib (214 of 255) done in 46.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.27 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.08 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.09 sec) TMC_ana_dip_cl.inp - OK ( 0.05 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.13 sec) TMC_ana_extend_trajectory.inp - OK ( 0.37 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/TMC/regtest_ana_post_proc (218 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-11 (222 of 255) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-as (223 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 3.00 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 3.02 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FE/regtest-1 (219 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rtp-1 (224 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 4.20 sec) be.inp -14.49107600944466 OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-as (223 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-13 (225 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FARMING/regtest-1 farming-1.inp - OK ( 2.72 sec) farming-2.inp - OK ( 2.56 sec) farming-3.inp - OK ( 1.27 sec) farming-4.inp - OK ( 2.35 sec) farming-5.inp - OK ( 2.33 sec) farming-6.inp - OK ( 1.08 sec) farming-7.inp - OK ( 1.72 sec) farming-8.inp - OK ( 1.85 sec) farming-9.inp - OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FARMING/regtest-1 (217 of 255) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-3 (226 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.91 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.73 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.64 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.80 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.85 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.66 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.73 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.75 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.78 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.77 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.87 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.64 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-9 (220 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-2 (227 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 3.69 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 2.19 sec) H2-rtp.inp -0.90223968349591 OK ( 2.84 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.00 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.38 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-rtp-1 (224 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-3-1 (228 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.67 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.76 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.67 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.71 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.78 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.71 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.66 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.70 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.87 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.78 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.75 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-11 (222 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mom-1 (229 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 4.21 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.09 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.03 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.03 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-13 (225 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-1 (230 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 8.55 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 5.46 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-3 (226 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-3 (231 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383602517 OK ( 0.72 sec) 2gly_DIIS-NEB.inp -2.62726002521102 OK ( 0.85 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460277 OK ( 0.42 sec) 2gly_DIIS-SD-2.inp -1.06490775790892 OK ( 0.78 sec) 2gly_DIIS-DNEB.inp -1.91989337360663 OK ( 0.70 sec) 2gly_DIIS-SM.inp 1.75820641299315 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-2 (227 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/optimize_input/regtest-1 (232 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775332 OK ( 0.91 sec) 2gly_CI-NEB.inp -0.18925537289824 OK ( 0.73 sec) 2gly_EB-NEB.inp 49.27319370383255 OK ( 0.69 sec) 2gly_IT-NEB.inp 0.38518828458624 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-1 (230 of 255) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-spin-spin-1 (233 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.00 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 2.80 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.83 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574335 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-cdft-3-1 (228 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-properties/resp (234 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.35 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.58 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/optimize_input/regtest-1 (232 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-2 (235 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 1.75 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 1.71 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 1.57 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 1.51 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-pao-3 (231 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-1 (236 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 3.81 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 4.25 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231910 OK ( 5.39 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231910 OK ( 5.48 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 4.38 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 4.02 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 5.17 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 4.61 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 1.65 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 1.36 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 1.64 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ot-refine-3 (221 of 255) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-field (237 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.38 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nmr-2 (235 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FE/regtest-3 (238 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-field efield.inp - OK ( 0.74 sec) dfield.inp - OK ( 0.72 sec) efield_md.inp 0.374760458659E-02 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/Fist/regtest-field (237 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-optbas (239 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.97 sec) H-0.inp -0.319258384771667 OK ( 0.37 sec) H2-0.inp -0.993280881213762 OK ( 0.45 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744976 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SE/regtest-3-1 (236 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-linearscaling (240 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.15 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FE/regtest-3 (238 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SWARM/regtest-glbopt-1 (241 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.54 sec) ch4-gapw-issc-2.inp 0.1124131341939842E+01 OK ( 3.53 sec) no-gapw-issc-1.inp 0.2411285287352018E+03 OK ( 3.62 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.13 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.47 sec) he-polar-1.inp 0.136258E+02 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-spin-spin-1 (233 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/TAMC/regtest (242 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 3.31 sec) h2o_pbe_mom_s1.inp -16.95846444424903 OK ( 3.06 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 3.29 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 2.96 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 4.25 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 4.95 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-mom-1 (229 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS (243 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.31 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28422263E-01 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/SWARM/regtest-glbopt-1 (241 of 255) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-3 (244 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845314 OK ( 4.32 sec) opt-1.inp -.46916008E+03 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-optbas (239 of 255) done in 13.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS C.inp -5.33863059845551 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS (243 of 255) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lsroks (245 of 255) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-lrigpw (246 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 6.13 sec) CH3OH_periodic.inp 2.456029 OK ( 5.40 sec) graphite.inp -1.073313 OK ( 1.88 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 5.39 sec) graphite_REPEAT.inp 0.006058 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-properties/resp (234 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FE/regtest-2 (247 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664333 OK ( 0.74 sec) 2gly_IT-NEB-res.inp 0.38518828458623 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/NEB/regtest-3 (244 of 255) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-fftw (248 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/FE/regtest-2 (247 of 255) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096163 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QMMM/QS/regtest-lrigpw (246 of 255) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-libxc (249 of 255) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sto (250 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/TAMC/regtest dimer.inp -31.336010779578604 OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/TAMC/regtest (242 of 255) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-laplace-mp2-cubic (251 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271163 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-fftw (248 of 255) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-4 (252 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/ATOM/regtest-libxc (249 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-trustr (253 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lsroks O2.inp -31.43642997434277 OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-lsroks (245 of 255) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nlmo (254 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 3.23 sec) w3-filter.inp -51.14051793380914 OK ( 6.02 sec) w3-filter-2.inp -78.30555080270767 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-linearscaling (240 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-ri (255 of 255) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sto H2O_t1.inp -75.65968909944282 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-sto (250 of 255) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586640 OK ( 13.80 sec) Si-nlmos.inp 118.5296581594 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-nlmo (254 of 255) done in 27.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578879 OK ( 5.45 sec) FHchain-dogleg.inp -99.282920716902680 OK ( 14.94 sec) water-ionic-md-cauchy.inp -33.942336572891449 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-almo-trustr (253 of 255) done in 32.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 1.55 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 1.75 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 1.51 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 1.72 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 1.69 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 1.83 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145986 OK ( 1.67 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 1.45 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 1.48 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152420 OK ( 1.23 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705902110 OK ( 1.26 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705902106 OK ( 1.28 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706145982 OK ( 1.23 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706145989 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-dm-ls-scf-4 (252 of 255) done in 45.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719848 OK ( 15.88 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944660 OK ( 15.90 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944647 OK ( 13.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-ri-laplace-mp2-cubic (251 of 255) done in 52.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359973 OK ( 17.44 sec) H2O-hfx-identity.inp -75.85187159470146 OK ( 15.23 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303449524 OK ( 19.14 sec) H2O-hybrid-b3lyp.inp -76.15358900493949 OK ( 9.53 sec) CH-hfx-ri-mo.inp -37.91967383839696 OK ( 7.94 sec) CH-hfx-ri-rho.inp -38.26006228356457 OK ( 7.92 sec) CH3-ADMM.inp -7.36918928540108 OK ( 14.54 sec) CH3-hfx-converged.inp -7.21317273072472 OK ( 20.32 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949202602 OK ( 17.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/tests/QS/regtest-hfx-ri (255 of 255) done in 144.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-04-09_17-04-21 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=145.67, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=32.6496, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=25.5356, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=17.084, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=12.09, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=7.18, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3349 Total number of tests 3349 GREPME 0 0 3349 0 3349 X Summary: correct: 3349 / 3349; 63min Status: OK -------------------------------------------------------------------------- Regtest took 3773.00 seconds. -------------------------------------------------------------------------- Thu Apr 9 18:07:13 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-04-09 18:07:13+00:00