StartDate: 2020-12-05 11:03:23+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: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md 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 'd622ca07c5224cfc18dae50ca57b556645c34096' CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md ========== Running Test ========== Compiling cp2k... done. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local_cuda/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local_cuda -version psmp -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Dec 5 11:15:55 UTC 2020 configuration: local_cuda-psmp regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55 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: 4747ff56644d0a416f9c889ebc7097206f2a01a2 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d622ca07c5224cfc18dae50ca57b556645c34096 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitAuthorEmail: dmitry.ryndyk@tu-dresden.de CommitSubject: Update link in INSTALL.md --------------------------- 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 362339 362339 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__GRID_CUDA -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__LIBXSMM -D__parallel -D__MKL -D__SCALAPACK -D__FFTW3 -D__SPFFT -D__LIBINT -D__LIBXC -D__COSMA -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 -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -m64 -I/opt/intel/compilers_and_libraries/linux/mkl/include -I/opt/intel/compilers_and_libraries/linux/mkl/include/fftw -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/sirius-7.0.0/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-0.9.13/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/sirius-7.0.0/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/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-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/cosma-2.2.0/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib/cuda' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.0/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.0/lib/cuda' -L'/usr/local/cuda-11.0/targets/x86_64-linux/lib' -Wl,-rpath='/usr/local/cuda-11.0/targets/x86_64-linux/lib' -L'/usr/local/cuda-11.0/targets/x86_64-linux/lib/stubs' -Wl,-rpath='/usr/local/cuda-11.0/targets/x86_64-linux/lib/stubs' LIBS = -lsirius -lcusolver -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -lcosma_pxgemm -lcosma -lgrid2grid -lTiled-MM -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 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-0.9.13/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/sirius-7.0.0/include/cuda -std=c99 -Wall -Wextra -Werror $(DFLAGS) -I${CUDA_PATH}/include GPUVER = P100 NVCC = nvcc NVFLAGS = -arch sm_60 -O3 -Xcompiler='-fopenmp' --std=c++11 $(DFLAGS) # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== gcc --version gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. ========== NVCC (psmp) ========== nvcc --version nvcc: NVIDIA (R) Cuda compiler driver Copyright (c) 2005-2020 NVIDIA Corporation Built on Wed_Jul_22_19:09:09_PDT_2020 Cuda compilation tools, release 11.0, V11.0.221 Build cuda_11.0_bu.TC445_37.28845127_0 =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc19 (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-2020-12-05_11-15-55/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 (0x00007ffd98db3000) libcusolver.so.10 => /usr/local/cuda/lib64/libcusolver.so.10 (0x00007fe755c94000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007fe75577f000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007fe75572f000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007fe755466000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007fe75542a000) libdl.so.2 => /usr/lib/x86_64-linux-gnu/libdl.so.2 (0x00007fe75541e000) libpthread.so.0 => /usr/lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fe7553fb000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007fe75312c000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007fe752f07000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007fe752efd000) libmpich.so.12 => /usr/lib/x86_64-linux-gnu/libmpich.so.12 (0x00007fe752bae000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_scalapack_lp64.so (0x00007fe7522a6000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_gf_lp64.so (0x00007fe751736000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.so (0x00007fe75019d000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.so (0x00007fe74bec6000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x00007fe74bc84000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007fe74b9bc000) libm.so.6 => /usr/lib/x86_64-linux-gnu/libm.so.6 (0x00007fe74b86d000) libmvec.so.1 => /usr/lib/x86_64-linux-gnu/libmvec.so.1 (0x00007fe74b841000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fe74b660000) libcudart.so.11.0 => /usr/local/cuda/lib64/libcudart.so.11.0 (0x00007fe74b3e0000) libnvrtc.so.11.0 => /usr/local/cuda/lib64/libnvrtc.so.11.0 (0x00007fe749bf5000) libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007fe7486e7000) libcufft.so.10 => /usr/local/cuda/lib64/libcufft.so.10 (0x00007fe73e823000) libcublas.so.11 => /usr/local/cuda/lib64/libcublas.so.11 (0x00007fe7389d3000) libmpichfort.so.12 => /usr/lib/x86_64-linux-gnu/libmpichfort.so.12 (0x00007fe738952000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fe73890e000) libgcc_s.so.1 => /usr/lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fe7388f3000) libc.so.6 => /usr/lib/x86_64-linux-gnu/libc.so.6 (0x00007fe738701000) /lib64/ld-linux-x86-64.so.2 (0x00007fe77befb000) librt.so.1 => /usr/lib/x86_64-linux-gnu/librt.so.1 (0x00007fe7386f6000) libz.so.1 => /usr/lib/x86_64-linux-gnu/libz.so.1 (0x00007fe7386da000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fe73868e000) libcublasLt.so.11 => /usr/local/cuda/lib64/libcublasLt.so.11 (0x00007fe72d4ff000) -------------------------------------------------------------------------- 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 grid_cuda 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-2020-12-05_11-15-55/test/UNIT/parallel_rng_types_unittest (1 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/UNIT/parallel_rng_types_unittest (1 of 261) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/test/UNIT/memory_utilities_unittest (2 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/UNIT/memory_utilities_unittest (2 of 261) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/test/UNIT/libcp2k_unittest (3 of 261) Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/test/UNIT/grid_collocate_unittest (4 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-corr_dipm (5 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-gapw (6 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rs-dhft (7 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sos-mp2-lr (8 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/UNIT/grid_collocate_unittest (4 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rpa-lr (9 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/UNIT/libcp2k_unittest (3 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-lr (10 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.57 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 10.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-corr_dipm (5 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-xastdp (11 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144002 OK ( 10.09 sec) H2O-srLDAlrMP2.inp -14.953293495369598 OK ( 7.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rs-dhft (7 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-negf (12 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661840 OK ( 27.69 sec) H2O-sos-mp2-lr.inp -16.861066997407907 OK ( 9.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sos-mp2-lr (8 of 261) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-negf-fft (13 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260428 OK ( 6.51 sec) H2O-mp2-gpw-lr.inp -16.964068900720935 OK ( 8.26 sec) H2O-ri-mp2-lr.inp -16.861821881789268 OK ( 7.93 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036553 OK ( 20.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-lr (10 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-rpa-axk (14 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-negf li_chain.inp - OK ( 49.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-negf (12 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-rpa-rse (15 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753311 OK ( 9.59 sec) Cubic_RPA_RSE_H2.inp -1.174785704100758 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-rpa-rse (15 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-hirshfeld-2 (16 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 54.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-negf-fft (13 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-hirshfeld (17 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556700 OK ( 8.50 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022142 OK ( 14.96 sec) H2O-rpa-axk-lr.inp -16.840956522837018 OK ( 18.40 sec) H2O-rpa-cubic-lr.inp -16.867724875646058 OK ( 26.89 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756707 OK ( 23.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rpa-lr (9 of 261) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SIRIUS/regtest-1 (18 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405792540 OK ( 23.32 sec) RPA_AXK_H2O_svd.inp -17.230359322892230 OK ( 22.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-rpa-axk (14 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-embed (19 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615106 OK ( 2.09 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.38 sec) HeH-cdft-state-2.inp 1.849710970158 OK ( 2.38 sec) HeH-mixed-cdft-1.inp 204.357138289240 OK ( 1.36 sec) HeH-mixed-cdft-2.inp 154.149819064078 OK ( 1.35 sec) HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 1.11 sec) HeH-mixed-cdft-8.inp 204.357138289241 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-hirshfeld-2 (16 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pod (20 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.98 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.97 sec) H-noconstraint.inp -0.45734465780303 OK ( 1.05 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.97 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.83 sec) HeH-cdft-3.inp 1.197176182542 OK ( 0.95 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-hirshfeld (17 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-debug-1 (21 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918414 OK ( 15.46 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918411 OK ( 13.36 sec) CH3-BP-CAUCHY.inp -7.34857884918415 OK ( 13.83 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959376 OK ( 10.98 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 6.01 sec) H2O-ADMMP-OPTX.inp -16.84585714177494 OK ( 6.27 sec) O2-triplet-ADMMS.inp -31.32005439238650 OK ( 32.09 sec) MD-1.inp -8.05212222472205 OK ( 22.46 sec) H2-geo-ALL.inp -1.15560300364762 OK ( 15.89 sec) MD-2-ALL.inp -8.05318571796008 OK ( 19.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-gapw (6 of 261) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-debug-2 (22 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 8.05 sec) hellium-pbe-4A.inp -4.96152027219929 OK ( 13.73 sec) hellium-pbe-5A.inp -4.96149931107905 OK ( 12.97 sec) ethylene-pbe-4A.inp -26.56120428945646 OK ( 11.87 sec) furane-pbe-4A.inp -80.83277823390668 OK ( 24.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pod (20 of 261) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-debug-3 (23 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SIRIUS/regtest-1 Au.inp -147.225566682683507 OK ( 14.65 sec) Fe.inp -253.637351900084781 OK ( 10.21 sec) Fe_dos.inp -253.637351900084781 OK ( 10.39 sec) He-full-potential.inp -2.834735471075783 OK ( 34.12 sec) SrVO.inp -156.376729565309063 OK ( 16.68 sec) LiF.inp -36.658529534343273 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SIRIUS/regtest-1 (18 of 261) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-diag (24 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.07 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.38 sec) H2O-B3LYP-full.inp 519.822873 OK ( 11.11 sec) H2O-B3LYP-full-restart.inp - OK ( 2.38 sec) CO-PBE0.inp 519.471902 OK ( 8.24 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 12.32 sec) H2O-32-ot_solver.inp 500.422869 OK ( 22.12 sec) Ne-pbc-truncated.inp 890.773794 OK ( 7.03 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.94 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 5.26 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.89 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.77 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 27.41 sec) CH3-PBE-uks.inp 265.243341 OK ( 17.85 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 5.48 sec) Ar-HF-2p-SOC-os.inp 261.347682 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-xastdp (11 of 261) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-1 (25 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 14.10 sec) h2o_polar.inp 0.164538039002E+02 OK ( 19.36 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 13.20 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 17.75 sec) h2o_gga.inp 0.163373158129E+02 OK ( 35.98 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 38.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-debug-1 (21 of 261) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-2 (26 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 41.01 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 41.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-debug-3 (23 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-3 (27 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331347969E+02 OK ( 40.28 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 37.67 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 20.98 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 42.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-debug-2 (22 of 261) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-4 (28 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 7.18 sec) ch2o_geo.inp -7.84652942485170 OK ( 2.47 sec) ch2o_lsd.inp -7.19650182424155 OK ( 11.58 sec) ch2o_smear.inp -7.19650182424155 OK ( 7.99 sec) tmol.inp -41.90853885813242 OK ( 6.30 sec) h2.inp -1.03458111733093 OK ( 1.30 sec) h2_kab.inp -0.99816595710837 OK ( 1.81 sec) h2o-md.inp -185.14802701162785 OK ( 12.21 sec) h2o_str.inp -5.76547341028038 OK ( 5.90 sec) h2o-atprop.inp -185.16704903779492 OK ( 10.38 sec) h2o-atprop0.inp -187.45499307089008 OK ( 2.18 sec) si_geo.inp -14.55678348978410 OK ( 4.85 sec) si_kp.inp -14.75431646565682 OK ( 17.93 sec) h2o_dimer.inp -11.54506384130837 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-1 (25 of 261) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-5 (29 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846677 OK ( 3.94 sec) He2-cdft-diag-1.inp -4.526329437291670 OK ( 4.28 sec) He2-cdft-diag-2.inp -4.526329530761018 OK ( 4.17 sec) He2-mixed-cdft-diag-1.inp 444.493157682014 OK ( 3.80 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 3.25 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 3.24 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 3.55 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 3.38 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 3.65 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112026926 OK ( 3.85 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417173582 OK ( 4.14 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790185756 OK ( 3.62 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520681 OK ( 13.30 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492828 OK ( 13.13 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075424566 OK ( 15.86 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178643 OK ( 13.61 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401474 OK ( 9.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-diag (24 of 261) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-debug (30 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.96 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 4.72 sec) H2O-field.inp - OK ( 12.42 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.57 sec) HF-field.inp -5.62817044142137 OK ( 2.68 sec) HF-field-gopt.inp -5.66007154701401 OK ( 2.41 sec) HF-field-debug.inp - OK ( 10.04 sec) HF-dfilter-debug.inp - OK ( 5.40 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 2.77 sec) HF-dfield.inp -5.66099020966660 OK ( 1.44 sec) HF-dfield-debug.inp - OK ( 5.35 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.99 sec) HF-loc-field-gopt.inp -5.66976248345805 OK ( 4.41 sec) HF-loc-field-debug.inp - OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-2 (26 of 261) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-strong (31 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 1.86 sec) h2o_rtp.inp -5.76549019124213 OK ( 7.29 sec) h2o_emd.inp -5.76683221354590 OK ( 6.63 sec) si8_wan.inp -14.36403406802526 OK ( 3.40 sec) si_kp.inp -14.75266668155248 OK ( 2.49 sec) tmol.inp -41.90853885813242 OK ( 8.71 sec) ch2o.inp -7.84456570305607 OK ( 1.14 sec) ch2o_print.inp -7.84456570305607 OK ( 3.32 sec) ch2o_cube.inp -7.84456570305607 OK ( 2.17 sec) ch2o_dens.inp -7.84456570305608 OK ( 2.32 sec) ch2o_loc.inp -13.55045387785756 OK ( 7.87 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.79 sec) si_print.inp -14.75266668154359 OK ( 2.31 sec) si_band.inp -14.75266668154359 OK ( 1.97 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 1.67 sec) graphite-stm.inp -7.91352193418835 OK ( 8.68 sec) si_dos.inp -14.75266668154359 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-3 (27 of 261) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-5 (32 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385555244 OK ( 20.77 sec) H2O_H2_pbe_mp2.inp -18.317851247002945 OK ( 37.76 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814153 OK ( 27.34 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805930589 OK ( 54.74 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711899 OK ( 8.78 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558169 OK ( 8.71 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244855 OK ( 14.00 sec) H2O_H2_pbe_grid.inp -18.324624975505223 OK ( 19.49 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387275 OK ( 8.09 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378196 OK ( 6.92 sec) H_H_given_embed.inp -0.490806789474797 OK ( 2.89 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765469 OK ( 28.33 sec) H2O_H2_pbe_FAB.inp -18.382658543409590 OK ( 32.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-embed (19 of 261) done in 301.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Pimd/regtest-1 (33 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 3.24 sec) H2O-32-xtb-ls-2.inp -46.150675466617486 OK ( 2.10 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.59 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 2.97 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 2.55 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 2.78 sec) H2O-32-xtb-ls-7.inp -92.315984880279316 OK ( 2.49 sec) H2O-32-xtb-ls-8.inp -92.315984903564370 OK ( 2.45 sec) H2O-xtb-tc2-1.inp -92.315984177510941 OK ( 2.47 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 2.52 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 2.05 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 2.23 sec) h2o_vib.inp 1465.664690 OK ( 6.29 sec) tmol.inp -41.908538858132424 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-4 (28 of 261) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Pimd/regtest-2 (34 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715972 OK ( 12.81 sec) bn.inp -50.599959228811898 OK ( 12.73 sec) BNH2-sheet.inp -13.641848377424104 OK ( 9.31 sec) FH-chain.strong.inp -98.638850796748471 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-strong (31 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-grad (35 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 2.43 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 2.35 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 3.62 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.27 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 2.68 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 5.32 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 9.37 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 5.78 sec) ch3br_atprop_nonbond.inp -11.78101985876918 OK ( 16.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-debug (30 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kp-2 (36 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 1.74 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 2.85 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 3.14 sec) He2H-cdft-state-2a.inp 1.994632273694 OK ( 3.14 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 2.29 sec) He2H-mixed-cdft-1.inp -6.84813719585389 OK ( 2.40 sec) He2H-mixed-cdft-2.inp -7.90368524048343 OK ( 2.62 sec) He2H-mixed-cdft-3.inp -5.78009324693572 OK ( 2.04 sec) He2H-mixed-cdft-4.inp -6.73674733894204 OK ( 7.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-5 (32 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-2 (37 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 68.71 sec) ice.inp -46.31849039724637 OK ( 11.54 sec) ice2.inp -46.30633640910415 OK ( 17.25 sec) Ru_geo.inp -7.01246011343624 OK ( 13.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/xTB/regtest-5 (29 of 261) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt-2 (38 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106032843 OK ( 14.34 sec) H2O_grad_gpw.inp -16.990049412719618 OK ( 16.92 sec) H2_H2_no_freeHFX.inp -2.307711033963812 OK ( 6.49 sec) O2_dyn.inp -31.519148246527731 OK ( 14.20 sec) O2_dyn_mme.inp 0.50585576 OK ( 27.10 sec) CH_dyn_screen.inp -5.700371246970511 OK ( 15.56 sec) MOM_MP2_geoopt.inp -13.969020191999020 OK ( 21.58 sec) H2O_MD_mme.inp -17.056807611801190 OK ( 24.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-grad (35 of 261) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt-3 (39 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/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 ( 20.29 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 25.63 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 21.28 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 24.63 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 22.10 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 19.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt-2 (38 of 261) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-p-efield (40 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 36.81 sec) Ar_2.inp -1055.79170847233308 OK ( 3.13 sec) Ar_3.inp -1055.30526447111311 OK ( 2.80 sec) Al_1_4.inp -8.27931596226239 OK ( 21.95 sec) H_sym.inp - OK ( 1.15 sec) cc1.inp -45.64761389790380 OK ( 17.23 sec) cc2.inp -46.03625569798429 OK ( 19.24 sec) C_bs.inp -11.26359819446578 OK ( 1.94 sec) C_band1.inp -45.08915810850814 OK ( 7.85 sec) C_band2.inp -45.08915810850814 OK ( 7.34 sec) C_band3.inp -45.08903830921262 OK ( 13.05 sec) ccn1.inp 12.8455 OK ( 7.17 sec) ccn2.inp 12.8456 OK ( 8.23 sec) ccn3.inp 3.7586 OK ( 5.11 sec) ccn4.inp 3.7586 OK ( 5.73 sec) cc2_lri.inp -55.63725192056015 OK ( 8.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kp-2 (36 of 261) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-stress (41 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190781E-003 OK ( 36.90 sec) water-micro-helium-therminit.inp 1.0713749938279448E-003 OK ( 36.02 sec) w512_pint_nose.inp 9.5780711530209715 OK ( 2.06 sec) w512_pint_gle.inp -3.5646497002022133 OK ( 3.08 sec) w512_pint_pile.inp 3.1079980573537025 OK ( 3.80 sec) w512_pint_piglet.inp 218.99114652708727 OK ( 25.68 sec) w512_pint_qtb_fp0.inp 3.1097152626523785 OK ( 3.81 sec) w512_pint_qtb_fp1.inp 3.1102704018036658 OK ( 3.54 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050620 OK ( 5.25 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.64 sec) he32_density.inp -2.1415575929544192E-005 OK ( 2.92 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 20.12 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 8.96 sec) water-in-helium-worm.inp -4.2435303435784814E-004 OK ( 22.40 sec) water-in-helium-striding.inp 9.2149634888322396E-002 OK ( 23.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Pimd/regtest-2 (34 of 261) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-rpa (42 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 17.80 sec) ch2o_t2.inp 0.241502E+00 OK ( 20.09 sec) ch2o_t3.inp 0.182932E+00 OK ( 13.92 sec) ch2o_t4.inp 0.241502E+00 OK ( 10.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt-3 (39 of 261) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kg (43 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718041E-002 OK ( 0.36 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629465E-002 OK ( 0.41 sec) h2o_pint_qs_nve.inp -17.137404051037016 OK ( 9.05 sec) h2o_pint_qs_nose.inp -17.129537082566639 OK ( 8.94 sec) h2o_pint_qs_nose_restart.inp -17.129536882732673 OK ( 9.01 sec) h2o_pint_exact_harm.inp 2.8542777100475144E-003 OK ( 0.37 sec) h2o_pint_rpmd.inp 1.1503487725277888E-002 OK ( 0.33 sec) h2o_pint_constraints_nose.inp 9.7527488124538285E-003 OK ( 0.38 sec) h2o_pint_constraints_exact.inp 2.8127812079331610E-003 OK ( 0.34 sec) he32_only.inp -2.1415575929544192E-005 OK ( 40.82 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 41.71 sec) water-in-helium.inp 1.0717546824070682E-003 OK ( 43.36 sec) water-in-helium-restart.inp 1.0716120146125670E-003 OK ( 36.11 sec) water-in-helium-lastforce.inp 1.0708166830831400E-003 OK ( 38.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Pimd/regtest-1 (33 of 261) done in 288.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ec (44 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170871E-01 OK ( 6.01 sec) H2O_stress_numdiag_mme.inp 7.69448737679E-02 OK ( 13.14 sec) H2_stress_num.inp -3.92969741388E+00 OK ( 18.59 sec) H2_stress_num_mme.inp -1.10026731246E+00 OK ( 10.60 sec) CH3_stress_an.inp 1.66383001775E+01 OK ( 15.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-stress (41 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-4 (45 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375813 OK ( 7.62 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243792 OK ( 8.18 sec) RI_RPA_CH3.inp -7.415612316029145 OK ( 10.01 sec) RI_RPA_H2O_SYRK.inp -17.145691221375813 OK ( 7.87 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 5.28 sec) RI_RPA_H2O_minimax.inp -17.145691263471011 OK ( 8.40 sec) RI_RPA_H2O_PBE0.inp -17.122863632433319 OK ( 9.02 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055365 OK ( 15.42 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747348 OK ( 12.12 sec) RI_RPA_H2O_svd.inp -17.145632690184613 OK ( 8.32 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844812 OK ( 8.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-rpa (42 of 261) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-8 (46 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kg H2_MD.inp -3.154884774364834 OK ( 11.51 sec) H2_MD-2.inp -3.154887181697947 OK ( 10.18 sec) H2_MD-3.inp -2.128219443490284 OK ( 6.32 sec) H2-libxc.inp -3.045353063882914 OK ( 1.58 sec) H2-libxc-ot.inp -3.045353063674076 OK ( 6.33 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 1.57 sec) geo-phase-1.inp -2.229629926389621 OK ( 16.10 sec) geo-phase-2.inp - OK ( 0.11 sec) H2_KG-1.inp -3.085715087444314 OK ( 1.28 sec) H2_KG-2.inp -3.226998193839000 OK ( 4.65 sec) H2_H2O-xcLC.inp -18.143825548681093 OK ( 3.33 sec) H2_H2O-xcLLP.inp -18.143534965542152 OK ( 2.86 sec) H2_H2O-xcPW86.inp -18.143043341041931 OK ( 3.31 sec) H2_H2O-xcPW91.inp -18.142668217740301 OK ( 3.33 sec) H2_H2O-xcT92.inp -18.143724635395202 OK ( 3.27 sec) H2_H2O_ks.inp -18.130229623675490 OK ( 3.36 sec) H2_H2O_lsks.inp -18.130225855669281 OK ( 3.58 sec) H2-none.inp -3.359679779016314 OK ( 3.04 sec) H2_H2O-vdW.inp -18.149003391709474 OK ( 3.52 sec) H2_H2O-lri.inp 0.00011458 OK ( 12.03 sec) H2_H2O-kglri.inp -18.315743005650233 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kg (43 of 261) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-2-3 (47 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860677 OK ( 6.01 sec) H2O-field-gopt-lsd.inp -16.84348812829898 OK ( 8.35 sec) H2O-field.inp -15.90320150373302 OK ( 4.28 sec) H2O-field-lsd.inp -15.92914916395200 OK ( 5.01 sec) HF-field.inp -24.70767796237139 OK ( 10.91 sec) HF-field-gopt.inp -24.70292863028899 OK ( 21.82 sec) HF-field-debug.inp - OK ( 38.20 sec) HF-dfilter-debug.inp - OK ( 22.68 sec) HF-dfield-gopt.inp -24.70417205608721 OK ( 18.78 sec) HF-dfield.inp -24.70404339826428 OK ( 12.40 sec) HF-dfield-debug.inp - OK ( 37.13 sec) HF-loc-field.inp -24.70412191165782 OK ( 12.11 sec) HF-loc-field-gopt.inp -24.72100063320920 OK ( 26.92 sec) HF-loc-field-debug.inp - OK ( 21.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-p-efield (40 of 261) done in 279.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sccs-3 (48 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328608 OK ( 3.78 sec) H2O_pao_exp.inp -17.202700832967757 OK ( 20.40 sec) H2O_pao_fock.inp -17.202700809208160 OK ( 47.60 sec) H2O_pao_rotinv.inp -17.202692125300050 OK ( 101.63 sec) H2O_pao_eq_prim.inp -17.202700829854244 OK ( 3.13 sec) H2O_pao_gth.inp -17.202684748189768 OK ( 45.43 sec) H2O_pao_exp_cluster.inp -17.202700830166613 OK ( 4.61 sec) H2O_pao_exp_cluster_sp.inp -17.202701171465563 OK ( 3.61 sec) H2O_pao_exp_sp.inp -17.202700608483489 OK ( 3.69 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 41.88 sec) H2O_pao_exp_hybrid.inp -17.202700830086563 OK ( 13.22 sec) H2O_pao_fock_hybrid.inp -17.202700806800987 OK ( 20.26 sec) H2O_pao_rotinv_hybrid.inp -17.202694082960967 OK ( 45.69 sec) H2O_pao_gth_hybrid.inp -17.202681595947034 OK ( 14.36 sec) H2O_ref2.inp -17.202822380855981 OK ( 4.00 sec) H2O_pao_rotinv_restart.inp -17.202811345627360 OK ( 5.28 sec) H2O_pao_check_grad.inp - OK ( 35.30 sec) H2O_pao_mixing.inp -17.204697953018201 OK ( 25.40 sec) H2O_pao_minimal.inp -17.140031230471116 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-2 (37 of 261) done in 488.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-5 (49 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048859 OK ( 9.09 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110570 OK ( 13.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sccs-3 (48 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx (50 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153612 OK ( 3.42 sec) H2_H2O_ec.inp -18.464108628179229 OK ( 7.57 sec) H2_H2O_ecprim.inp -18.407102543305900 OK ( 11.27 sec) 2H2O_ecmao.inp -34.083890171069768 OK ( 24.35 sec) 2H2O_ecmao2.inp -34.502458683167525 OK ( 185.57 sec) H2O_ec.inp -17.262953794247299 OK ( 9.15 sec) HF_ec_dipole.inp -24.891706036834947 OK ( 11.07 sec) HF_ec_field.inp -24.890870603139042 OK ( 11.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ec (44 of 261) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-2 (51 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379978 OK ( 2.58 sec) H2O-sl.inp -16.68704759379971 OK ( 3.35 sec) H2O-lsd-c.inp -16.68704759379978 OK ( 4.09 sec) H2O-lsd-sl.inp -16.68704759379971 OK ( 4.17 sec) H2O-lsd-c_ic.inp -16.68704759379978 OK ( 3.12 sec) H2O-lsd-sl_ic.inp -16.68704759379972 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-2 (51 of 261) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-7-1 (52 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 3.65 sec) si8_broy_stm.inp -30.92831595126382 OK ( 4.53 sec) si8_broy_wc.inp 1902.3467320476 OK ( 7.83 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 9.24 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 10.22 sec) si8_broy_dav_t300.inp -30.97124289404921 OK ( 9.68 sec) si8_broy_dav_t300_r.inp -31.06536104796953 OK ( 12.71 sec) si8_broy_dav_t5000_r.inp -31.15851464193585 OK ( 11.08 sec) si8_broy_dav_t300_lsd.inp -30.97300207097171 OK ( 11.44 sec) si8_broy_std_md.inp -31.06548770703452 OK ( 10.63 sec) si8_broy_dav_md.inp -31.07283550686657 OK ( 13.32 sec) si8_broy_davsparse_md.inp -31.06607603274026 OK ( 13.26 sec) si8_broy_ch.inp -30.95911274385506 OK ( 8.16 sec) mao_1.inp -34.30168601758551 OK ( 16.40 sec) mao_2.inp -34.30168601758565 OK ( 20.41 sec) mao_3.inp -34.30168601758552 OK ( 23.62 sec) mao_4.inp -16.76483187199734 OK ( 19.75 sec) mao_5.inp -17.15424637321080 OK ( 11.27 sec) local_energy.inp -34.30165995965532 OK ( 6.83 sec) local_stress.inp -31.06560242697204 OK ( 11.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-8 (46 of 261) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mom-2 (53 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650709 OK ( 4.42 sec) si8_kerker.inp -31.15224294859109 OK ( 4.62 sec) si8_pulay.inp -31.16058546019435 OK ( 4.52 sec) si8_broy.inp -31.14863007620931 OK ( 4.42 sec) si8_pulay_md.inp -31.16148751713602 OK ( 14.40 sec) si8_pulay_skip.inp -31.16145405092680 OK ( 7.42 sec) si8_pulay_reduce.inp -31.16058546019465 OK ( 4.42 sec) si8_pulay_restore.inp -31.16058546019443 OK ( 4.72 sec) si8_pulay_inverse.inp -31.16058546019423 OK ( 4.81 sec) si8_pulay_inv_dbcsr.inp -31.16058546019018 OK ( 6.28 sec) si8_pulay_off.inp -33.01431207828303 OK ( 4.21 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986714 OK ( 3.91 sec) si8_pulay_mocubes.inp -31.16058546019456 OK ( 4.75 sec) si7c_kerker_test4.inp -32.89092890929136 OK ( 4.77 sec) si7c_kerker_test4_nopmix.inp -32.96309487122822 OK ( 5.46 sec) si7c_pulay_gapw.inp -32.83710556026520 OK ( 7.52 sec) si7c_broy_gapw.inp -32.76991775845806 OK ( 7.73 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208417 OK ( 8.54 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738997 OK ( 3.78 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873953 OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-5 (49 of 261) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gw (54 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 10.49 sec) hcn_ts_r.inp 0.0841824084 OK ( 10.03 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 10.30 sec) hcn_ts_fix_e.inp -0.0641023943 OK ( 19.47 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 21.57 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 20.45 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 20.10 sec) hcn_md.inp -16.50121471895451 OK ( 11.70 sec) hcn_meta_coord.inp -16.65113632013803 OK ( 14.13 sec) hcn_meta_chaincoord.inp -16.64019903493656 OK ( 13.67 sec) hcn_meta_chaincoord_kind.inp -16.64019903493611 OK ( 12.20 sec) H2O_meta_pop.inp -17.15519746451968 OK ( 14.51 sec) H2O_meta_langevin.inp -17.16840573057735 OK ( 15.49 sec) Au13ico_mtd.inp -433.32355790140696 OK ( 37.76 sec) Au12_rmsd_AB_mtd.inp -397.79481882169614 OK ( 16.03 sec) Au12_rmsd_A_mtd.inp -397.77606915972228 OK ( 15.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-2-3 (47 of 261) done in 303.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rel (55 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886802 OK ( 3.76 sec) H2O-6.inp -17.14603641519601 OK ( 2.06 sec) H2-geo-1.inp -0.58531808518581 OK ( 2.01 sec) H2-geo-2.inp -1.12365243716355 OK ( 5.15 sec) H2-geo-3.inp -1.12364549811056 OK ( 3.47 sec) H2-geo-4.inp -1.09108573600828 OK ( 8.29 sec) H2-geo-5.inp -1.15154865139823 OK ( 16.94 sec) Cu.inp -64.51883502594872 OK ( 6.89 sec) H2O-debug-1.inp -8.12084591824403 OK ( 4.69 sec) H2O-debug-2.inp -16.00183627257295 OK ( 8.48 sec) H2O-debug-3.inp -15.74262975093201 OK ( 3.41 sec) H2O-debug-4.inp -15.74262975093201 OK ( 4.64 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 7.60 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 11.81 sec) H2O-debug-7.inp -34.01122049555208 OK ( 11.96 sec) C2H4-meta.inp -14.34735860769571 OK ( 4.16 sec) test-pdb.inp -115.77996962551740 OK ( 5.93 sec) H2O+SC.inp - OK ( 6.27 sec) spin_restraint.inp -4.63868802467560 OK ( 5.94 sec) H2O-meta_g.inp -17.16168353866062 OK ( 9.24 sec) H2O-meta_hydro.inp -77.65379785768920 OK ( 11.88 sec) H2O-7.inp -17.14737299451026 OK ( 4.32 sec) H2O_wavelet_free.inp -16.59417144640767 OK ( 2.73 sec) H2O_wavelet_free2.inp -16.58217277110835 OK ( 2.73 sec) H2O_wavelet_XZ.inp -16.58705134722995 OK ( 3.14 sec) NO2-EFG-1.inp 0.2895206349756432E+00 OK ( 2.59 sec) H2O-8.inp -16.99998002341154 OK ( 2.10 sec) H2O-9.inp -17.16151288983780 OK ( 5.48 sec) H.inp -0.40345508311902 OK ( 1.75 sec) basis_none_1.inp -17.10569678759874 OK ( 20.30 sec) basis_none_2.inp -17.11076726695840 OK ( 16.99 sec) cell-1.inp -21.0495583581 OK ( 1.95 sec) cell-2.inp -21.0496558677 OK ( 1.65 sec) He3_multi_ddapc.inp -7.33496694421491 OK ( 2.94 sec) N.inp -9.66927782045864 OK ( 1.84 sec) N_notfixedMM.inp -9.66080047890017 OK ( 1.85 sec) h2o-otdiag.inp -17.09951347030994 OK ( 10.17 sec) h2o-diag.inp -16.10105776251673 OK ( 2.48 sec) h2o-diag-sub.inp -17.10796281427757 OK ( 3.44 sec) h2o-otdiag-lsd.inp -12.43939517338343 OK ( 10.94 sec) H2O-extpot.inp -17.140002715568816 OK ( 8.87 sec) H-extpot.inp 0.367583149161672 OK ( 1.81 sec) H2O-analytic_vee.inp -17.165089831920120 OK ( 8.42 sec) H2O-read_cube.inp -17.165069594407427 OK ( 6.88 sec) 2H2O_meta_welltemp.inp -34.16302155139620 OK ( 8.58 sec) ND3_meta_welltemp.inp -11.80921591725144 OK ( 5.19 sec) H2O-gapw.inp -17.13880431623747 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-4 (45 of 261) done in 410.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-qps (56 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089183 OK ( 3.05 sec) H2O-hfx-2.inp -75.88215405089183 OK ( 3.36 sec) H2O-hfx-3.inp -75.90339016479562 OK ( 3.93 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 9.82 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 9.77 sec) H2O_pw.inp -3.7204188635 OK ( 4.11 sec) H2O_pw_a.inp -3.7270114713 OK ( 5.12 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.35 sec) 4H2O-disk.inp -301.75610704463014 OK ( 9.87 sec) 4H2O-mix-disk-ram.inp -301.75610704464145 OK ( 8.85 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463344 OK ( 11.97 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 25.76 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 17.21 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 17.79 sec) H2O-hfx-atprop.inp -16.95511512921458 OK ( 4.10 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 13.55 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 9.54 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496803 OK ( 9.79 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.71 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx (50 of 261) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sccs-1 (57 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499798 OK ( 19.57 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505703 OK ( 18.28 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146389 OK ( 21.43 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349957 OK ( 29.09 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153640 OK ( 26.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mom-2 (53 of 261) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kp-1 (58 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408374 OK ( 10.64 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606794 OK ( 11.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sccs-1 (57 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kp-3 (59 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rel h2o-1.inp -75.93975427735421 OK ( 7.90 sec) h2o-2.inp -75.93978939363443 OK ( 7.09 sec) h2o-3.inp -75.94409355483432 OK ( 16.24 sec) h2o-4.inp -75.95928403931151 OK ( 16.47 sec) h2o-5.inp -75.51398967229899 OK ( 20.14 sec) Hg_rel.inp -19596.66535612296502 OK ( 23.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rel (55 of 261) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-slab (60 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kp-3 cc1.inp -45.38964266770486 OK ( 25.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kp-3 (59 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-pseudo (61 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.04 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.97 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.60 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.66 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.95 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.03 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.35 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.86 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.09 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.76 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 1.13 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.14 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.54 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.41 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.28 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.28 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.35 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.18 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.41 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.35 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.33 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.13 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.42 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.90 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.08 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.05 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.61 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.80 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.98 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.16 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.16 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.31 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.02 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.97 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.98 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.73 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.10 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.94 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.81 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.23 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 7.60 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.00 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.92 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.18 sec) UO2-4x4x4-core-shell-debug.inp 0.000002351855 OK ( 1.17 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.35 sec) UO2-4x4x4-autofit.inp -948.240950199978215 OK ( 1.16 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.41 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.55 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.51 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.38 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.55 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.42 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-7-1 (52 of 261) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-scc (62 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083895260 OK ( 12.06 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460370 OK ( 24.25 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 5.87 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 9.29 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 36.72 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257227 OK ( 69.05 sec) O2-triplett-ADMMS.inp -31.21968910674482 OK ( 17.08 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 11.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-qps (56 of 261) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-scc-2 (63 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kp-1 c_1.inp -45.10384660417694 OK ( 7.21 sec) c_2.inp -45.68042106170502 OK ( 16.74 sec) c_3.inp -45.66762356227648 OK ( 9.29 sec) c_4.inp -45.66762356227645 OK ( 8.72 sec) c_5.inp -46.02680478899996 OK ( 5.97 sec) c_6.inp -45.65758013574233 OK ( 4.75 sec) c_gapw.inp -302.06260708591441 OK ( 8.08 sec) c_gapwxc.inp -45.66746891470728 OK ( 9.76 sec) cn_1.inp -49.27303752713450 OK ( 12.86 sec) c_dos.inp -45.65699752126598 OK ( 39.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kp-1 (58 of 261) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-debug (64 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 2.00 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 2.09 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 2.71 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-debug (64 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-3 (65 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 26.62 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 25.42 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 25.69 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 24.63 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 23.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-slab (60 of 261) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot (66 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564015 OK ( 21.54 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855248 OK ( 21.45 sec) evGW_H2O_PBE.inp -17.052437673858023 OK ( 20.91 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855190517 OK ( 29.25 sec) evGW_OH_PBE.inp -16.414920515695339 OK ( 18.65 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185075842 OK ( 20.67 sec) G0W0_H2O_PBE_periodic.inp -17.144843116435176 OK ( 39.08 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 19.06 sec) evGW_OH_PBE_svd.inp -16.452864482268613 OK ( 18.52 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671509570 OK ( 15.56 sec) scGW0_H2O_PBE.inp -17.118441200805211 OK ( 19.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gw (54 of 261) done in 272.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-1 (67 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227439 OK ( 7.30 sec) C-HF-q4-semi.inp 7.4532330353 OK ( 7.17 sec) C-rsPBE-q4-semi.inp 7.3738759967 OK ( 6.86 sec) C-rsPBE-q4-num.inp 7.3738759256 OK ( 2.51 sec) C-rsPBE-q4-num-herm.inp 7.3738759758 OK ( 1.68 sec) H-B3LYP-q1.inp 2.5428630450 OK ( 8.29 sec) O-B97-q6.inp 30.4819188026 OK ( 8.01 sec) O-PBE0-q6.inp 2055.4452877356 OK ( 14.04 sec) O_KG.inp 0.9385716529E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.11 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.34 sec) C_nlcc_3.inp 21.5244793245 OK ( 5.26 sec) C_nlcc_4.inp 1463.9214339600 OK ( 29.10 sec) upf1.inp -5.352864657647 OK ( 0.43 sec) upf2.inp -5.363886120382 OK ( 0.32 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.15 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.20 sec) C_grb.inp -5.360945665362 OK ( 0.45 sec) Li_NLCC.inp 0.5527955347 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-pseudo (61 of 261) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-2-1 (68 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.49 sec) base2.inp -4.08611630192434 OK ( 7.48 sec) base3.inp -4.08519715577319 OK ( 11.90 sec) str1.inp -4.08612900850098 OK ( 7.04 sec) str2.inp -32.67544573650540 OK ( 38.37 sec) str3.inp -4.08521550626912 OK ( 33.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-scc-2 (63 of 261) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rtp-3 (69 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672482 OK ( 31.37 sec) H2plus2_implicit_md.inp -0.480570779548552 OK ( 14.53 sec) Hplus_dbl_cstr_md.inp -0.240556884153795 OK ( 9.61 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 14.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-2-1 (68 of 261) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-vdw-corr-3 (70 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 2.25 sec) ch2o-2.inp -5.75087368892707 OK ( 1.21 sec) ch2o-3.inp -5.75463060809440 OK ( 2.69 sec) H+.inp 0.23499952945092 OK ( 0.67 sec) ch2o-4.inp -5.75087369849482 OK ( 3.20 sec) ch2o-5.inp -5.75463063389095 OK ( 6.08 sec) ch2o.inp -5.75087391751537 OK ( 1.56 sec) ch2o-r.inp -5.75087391754637 OK ( 1.65 sec) ch2o-p.inp -5.75087391754637 OK ( 0.87 sec) co.inp -5.04980895105760 OK ( 1.29 sec) h2o-1.inp -130.55701160134808 OK ( 4.47 sec) h2o-2.inp -130.54671457543003 OK ( 3.69 sec) h2o-3.inp -130.53135445145824 OK ( 7.07 sec) h2o-4.inp -130.55701202522704 OK ( 3.43 sec) h2o.inp -130.41378131485649 OK ( 1.78 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 5.03 sec) ch2o-ot1.inp -5.75817760657272 OK ( 2.94 sec) ch2o-ot2.inp -5.60300975790436 OK ( 3.16 sec) ch2o-ot3.inp -5.74238713882779 OK ( 2.62 sec) ch2o-ot4.inp -5.71482283252281 OK ( 2.64 sec) ch2o-ot6.inp -5.72519022607777 OK ( 2.55 sec) h2o-5.inp -130.55701160134805 OK ( 4.59 sec) test-lsd.inp -5.75878702495202 OK ( 3.73 sec) fa_atprop.inp -5.75463073188988 OK ( 2.10 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.94 sec) h2o_atprop.inp -130.55609411129296 OK ( 9.47 sec) h2o_md.inp -130.43511524968503 OK ( 6.89 sec) h2o_emd.inp -4.06522754234820 OK ( 6.42 sec) h2o_rtp.inp -4.06552855730937 OK ( 4.48 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 10.72 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 6.39 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 7.09 sec) h2o_disp1.inp -130.41378131485649 OK ( 3.00 sec) h2o_disp2.inp -130.75835613183926 OK ( 2.62 sec) h2o_disp3.inp -130.76542984866683 OK ( 7.75 sec) h2o-6.inp -131.25337252595821 OK ( 7.86 sec) h2o-7.inp -131.26536755467669 OK ( 9.16 sec) h2o-atprop1.inp -130.77763634728421 OK ( 8.77 sec) h2o-atprop2.inp -131.68099550861828 OK ( 8.00 sec) h2o-atprop3.inp -131.33465894123023 OK ( 5.86 sec) c_kp1.inp -13.76936383448731 OK ( 7.31 sec) c_kp2.inp -13.76786043591555 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-scc (62 of 261) done in 294.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-opt (71 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903324 OK ( 7.42 sec) argon06.inp -85.18920856558630 OK ( 4.51 sec) argon07.inp -85.02497817794080 OK ( 6.86 sec) argon08.inp -85.02306261372644 OK ( 6.39 sec) argon09.inp -85.02787775598836 OK ( 5.12 sec) argon10.inp -85.02786470427139 OK ( 5.49 sec) argon11.inp -84.67837136855111 OK ( 6.55 sec) argon12.inp -84.67843111945392 OK ( 8.41 sec) argon13.inp -84.81673425603688 OK ( 7.36 sec) argon14.inp -84.69943317947235 OK ( 2.90 sec) argon-beef.inp -42.46387625350558 OK ( 12.62 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.49 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.42 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.11 sec) dftd3bj_t4.inp -84.2983390350 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-vdw-corr-3 (70 of 261) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-block (72 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 1.85 sec) NO2_lsd.inp -41.80953286582680 OK ( 4.11 sec) Ar-2.inp -21.04944231395037 OK ( 1.93 sec) Ar-3.inp -21.04610871679217 OK ( 1.48 sec) H2O_tddfpt.inp - OK ( 15.15 sec) H2O-tddfpt-saop.inp -17.25120086999110 OK ( 22.96 sec) Ar-4.inp -21.02354170107166 OK ( 2.23 sec) Ar-5.inp -20.99356122927980 OK ( 1.48 sec) pyridine.inp -57.88808976772958 OK ( 3.79 sec) Ar-12.inp -20.98454527375589 OK ( 1.03 sec) Ar-6.inp -63.10192148105106 OK ( 1.24 sec) Ar-7.inp -63.10192148105125 OK ( 1.56 sec) Ar-8.inp -63.10192148105125 OK ( 1.63 sec) Ar-9.inp -63.29915444324046 OK ( 1.61 sec) Ar-10.inp -63.29916456439263 OK ( 1.66 sec) Ar-11.inp -63.29916456439263 OK ( 1.63 sec) Ar-13.inp -21.19887770475325 OK ( 2.45 sec) K2.inp -0.37652979317666 OK ( 1.98 sec) H2.inp -1.06345574964566 OK ( 1.17 sec) H2O-geoopt.inp -17.15265559026897 OK ( 3.22 sec) H2O-fixed.inp -17.15247383327696 OK ( 2.71 sec) h2o_dip_berry.inp 2.91646301 OK ( 4.20 sec) h2o_dip_iso.inp 2.88539751 OK ( 4.13 sec) H2-inpp.inp - OK ( 1.33 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.50 sec) core_pp_1.inp -17.06757316686469 OK ( 1.49 sec) core_pp_2.inp -16.52445511182570 OK ( 2.45 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.98 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.74 sec) Ar-fine-1.inp -21.10344502369167 OK ( 1.21 sec) H2O-none.inp -17.64549062000243 OK ( 1.56 sec) H2O-noheader.inp -17.64549062000243 OK ( 1.16 sec) h4.t1.inp -2.09271001057910 OK ( 0.88 sec) h4.t2.inp -1.16908577343932 OK ( 1.03 sec) h4.t3.inp -2.02728809228925 OK ( 1.10 sec) h4.t4.inp 2.20545334174381 OK ( 0.97 sec) h4.t5.inp -2.09271001057910 OK ( 1.05 sec) h2.t1.inp -1.13667556232085 OK ( 5.89 sec) h2.t2.inp -1.13667556232086 OK ( 7.02 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 18.74 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.13 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.84 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.99 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 2.09 sec) Ne_debug.inp -34.33457110264366 OK ( 5.11 sec) ghost_md.inp 0.00000000000000 OK ( 2.20 sec) hf.inp -19.51410572349312 OK ( 6.64 sec) He_PBE.inp -1.14398524502662 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-1 (67 of 261) done in 271.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ls-rtp (73 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.81 sec) H+.TI.inp 0.01842623370778 OK ( 0.73 sec) He2H-.inp -0.64219584509867 OK ( 0.86 sec) H+-bloechl.inp 0.01842328533401 OK ( 0.62 sec) He2H-bloechl-md.inp -0.53855807719293 OK ( 1.39 sec) He2H-bloechl.inp -0.33998448719709 OK ( 0.59 sec) H2O-bloechl.inp -17.15579833529075 OK ( 3.60 sec) H2O-bloechl-Spl.inp -17.15578542650810 OK ( 3.98 sec) H2O-bloechl-restraint.inp -17.14839328266283 OK ( 4.16 sec) CN.inp 0.751382 OK ( 2.69 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 3.31 sec) 2H2O_bsse.inp -0.000221 OK ( 5.49 sec) 2H2O_bsse_r.inp -0.000221 OK ( 4.94 sec) 3H2O_bsse.inp -1.271011 OK ( 9.24 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 8.60 sec) OH-H2O-bsse.inp -0.112213 OK ( 22.35 sec) H2O-langevin-1.inp -17.14549194468279 OK ( 3.52 sec) H2O-langevin-2.inp -17.14566019286766 OK ( 3.00 sec) H2O-ref-1.inp -17.14023455320289 OK ( 2.63 sec) H2O-ref-2.inp -17.14023455845743 OK ( 2.28 sec) H2O-ata.inp -17.14619632271271 OK ( 3.49 sec) CN-lowdin.inp 1.000000 OK ( 2.99 sec) H-ROKS.inp -0.47437344093798 OK ( 2.16 sec) N-ROKS.inp -9.72861898224379 OK ( 1.52 sec) O2-ROKS.inp -31.86289250218329 OK ( 5.00 sec) H+solv1.inp -0.10460403923649 OK ( 2.02 sec) H2O-solv.inp -14.76967241543186 OK ( 4.23 sec) H2O-solv2.inp -14.76967241543186 OK ( 4.16 sec) H2O-xc_none.inp -13.34544293762804 OK ( 4.38 sec) dynamics.inp -15.53408184298456 OK ( 2.65 sec) CH3OH.inp - OK ( 6.07 sec) rsgrid-dist-2.inp -17.15330028606844 OK ( 3.92 sec) rsgrid-dist-3.inp -16.47649111001178 OK ( 8.49 sec) dynamics-2.inp -17.19699427513603 OK ( 4.54 sec) ghost_overlap.inp -17.10554013359479 OK ( 3.10 sec) ghost_overlap_vdw.inp -17.10561530430209 OK ( 2.98 sec) NO2-mulliken.inp 1.000000 OK ( 4.50 sec) NO2-lowdin.inp 1.000000 OK ( 6.06 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 3.35 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242807 OK ( 7.10 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577839 OK ( 31.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-3 (65 of 261) done in 297.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/SE/regtest-force-mixing (74 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 4.66 sec) C2H4.inp -13.40449179131765 OK ( 9.70 sec) He2_ddapc_constraint.inp -5.12409717641084 OK ( 4.75 sec) He2_ddapc_constraint-2.inp -45.93918312170392 OK ( 4.76 sec) He2_ddapc_constraint-3.inp -6.83736408157836 OK ( 5.22 sec) He2_none.inp -5.14307655580264 OK ( 3.28 sec) He2_none_full_all.inp -5.14633419448989 OK ( 6.05 sec) He2_none_full_single.inp -5.14635296460522 OK ( 5.14 sec) He2_none_full_inverse.inp -5.14635321454621 OK ( 5.41 sec) He2_lumos.inp - OK ( 18.29 sec) H2O-geo-ot-evals.inp -16.79779859561355 OK ( 5.15 sec) H2O-geo-ot-mols.inp -33.56384349082524 OK ( 9.08 sec) H2O-geo-ot-pdos.inp -17.11010057083337 OK ( 9.30 sec) H2O-geo-pdos.inp -17.11090886162152 OK ( 6.48 sec) H2O-geo-pdos_comp.inp -17.11090886166306 OK ( 13.43 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 18.43 sec) H2O-geo-pdos_comp_list.inp -17.11090886166304 OK ( 13.13 sec) H2O-geo-ot-lumo-all.inp -17.08951226957511 OK ( 17.75 sec) sic_ddapc_rt.inp -13.49756236388818 OK ( 9.19 sec) He2_ddapc_constraint-4.inp -5.11306984458330 OK ( 4.73 sec) H2-BECKE-MD.inp -1.22343353229861 OK ( 14.43 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115974 OK ( 7.03 sec) sic_energy.inp -16.68885651353139 OK ( 5.61 sec) C2H4-elf.inp -13.40989428421631 OK ( 5.72 sec) He_a_xyz.inp -2.79892971636483 OK ( 1.20 sec) He_a_xz.inp -2.79892418663802 OK ( 1.35 sec) He_a_yz.inp -2.79892418663802 OK ( 1.15 sec) He_a_xy.inp -2.79892418663801 OK ( 1.30 sec) He_a_x.inp -2.79892988624923 OK ( 1.27 sec) He_a_y.inp -2.79892988624923 OK ( 1.13 sec) He_a_z.inp -2.79892988624923 OK ( 1.15 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 6.53 sec) H2O-geo-dos-2.inp -17.11090886164517 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot (66 of 261) done in 305.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-xc (75 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418981 OK ( 10.11 sec) H2-block-02.inp -5.92585104418981 OK ( 9.83 sec) H2-block-03.inp -5.92585104418981 OK ( 9.98 sec) H2-block-04.inp -5.92585104418981 OK ( 10.30 sec) H2-block-05.inp -6.05772455352328 OK ( 3.65 sec) H2-block-06.inp -5.79943194410652 OK ( 14.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-block (72 of 261) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-wfn-fitting (76 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718476 OK ( 13.08 sec) wfn_mix_1.inp -16.04727679179267 OK ( 10.71 sec) wfn_mix_2.inp -17.19408422718477 OK ( 19.05 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 16.84 sec) wfn_mix_loc-1.inp -16.86459883778511 OK ( 7.47 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 16.87 sec) wfn_mix_loc_mark-1.inp -16.75084004876570 OK ( 7.48 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 22.80 sec) H2O-delta-01.inp -16.81088193411482 OK ( 21.16 sec) H2O-delta-02.inp -17.17819891050898 OK ( 11.89 sec) H2O-delta-03.inp -16.81088185881683 OK ( 18.28 sec) H2O-delta-04.inp -17.17819854564582 OK ( 10.99 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 23.03 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 7.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rtp-3 (69 of 261) done in 241.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt (77 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543710 OK ( 0.97 sec) geo_opt_cg_2pnt.inp -35.282422123859632 OK ( 0.77 sec) geo_opt_cg_fit.inp -35.282422125840128 OK ( 1.47 sec) geo_opt_cg_gold.inp -35.282422125930687 OK ( 1.08 sec) geo_opt_lbfgs.inp -35.282422125160892 OK ( 0.53 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.14 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340612 OK ( 1.17 sec) cell_opt_direct_cg_gold.inp -35.644084195146661 OK ( 2.78 sec) cell_opt_direct_lbfgs.inp -35.644084204215190 OK ( 0.80 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653550 OK ( 8.98 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151860248 OK ( 2.94 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938654 OK ( 4.85 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204966006 OK ( 3.00 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084189885184 OK ( 1.35 sec) cs_geo_opt_bfgs.inp -34.165775691654972 OK ( 0.74 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.86 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.36 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 1.40 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.57 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.22 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.90 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869390009 OK ( 2.91 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212157 OK ( 0.63 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.98 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701580520 OK ( 1.04 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426353 OK ( 2.03 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864030982 OK ( 1.45 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395798995865 OK ( 1.12 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266753 OK ( 0.67 sec) cell_sym_cubic.inp -129.122479134441420 OK ( 2.05 sec) cell_sym_hexagonal.inp -129.052065335113014 OK ( 2.19 sec) cell_sym_monoclinic.inp -129.286370294438797 OK ( 2.19 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702914076 OK ( 2.04 sec) cell_sym_none.inp -129.286370335427534 OK ( 2.11 sec) cell_sym_orthorhombic.inp -129.286369453648888 OK ( 2.10 sec) cell_sym_rhombohedral.inp -129.034371050829634 OK ( 1.78 sec) cell_sym_tetragonal_ab.inp -129.236924327793929 OK ( 1.89 sec) cell_sym_tetragonal_ac.inp -129.221951269300860 OK ( 1.94 sec) cell_sym_tetragonal_bc.inp -129.123186086820880 OK ( 1.88 sec) cell_sym_tetragonal.inp -129.236924351994389 OK ( 1.92 sec) cell_sym_triclinic.inp -129.286370324471278 OK ( 2.15 sec) cell_opt_constraint_none.inp -1210.562919202547619 OK ( 1.48 sec) cell_opt_constraint_xy.inp -1210.460826328314170 OK ( 1.34 sec) cell_opt_constraint_z.inp -1210.524637046897851 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-opt (71 of 261) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt-stda (78 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 59.29 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 18.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/SE/regtest-force-mixing (74 of 261) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-libxc (79 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.04 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 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 ( 0.03 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195051 OK ( 10.32 sec) 3H2_PBE.inp -0.79527067237614 OK ( 16.45 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 10.67 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 16.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-xc (75 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-2-2 (80 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055976 OK ( 8.50 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 7.63 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 5.10 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 3.83 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 6.85 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 3.23 sec) H2O-ls-emd-scf-restart.inp -17.08906866055976 OK ( 3.62 sec) H2O-ls-emd-mcweeny.inp -17.08906866055953 OK ( 7.79 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336582 OK ( 3.11 sec) emd-KG.inp -18.11820168769542 OK ( 4.32 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 3.24 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 3.27 sec) H2O-ls-emd-mixing.inp -17.08894042536615 OK ( 13.80 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816872 OK ( 32.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ls-rtp (73 of 261) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-1 (81 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 4.17 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 4.35 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 8.39 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 7.63 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 4.44 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 4.68 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 8.38 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 4.86 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 4.66 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 9.66 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 8.40 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 8.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt (77 of 261) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-6-2 (82 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071338 OK ( 14.75 sec) CH3-PBE0.inp -7.36936246287985 OK ( 13.01 sec) CH3-PBE0_TC.inp -7.35880126707163 OK ( 19.92 sec) CH4-HSE06.inp -8.07752172778857 OK ( 11.29 sec) CH4-HSE06_2.inp -8.07752172778857 OK ( 12.11 sec) CH4-HSE06_TC_2.inp -8.07752172778857 OK ( 16.13 sec) CH4-rsLDA.inp -8.07876568953390 OK ( 13.58 sec) CH4-PBE0.inp -8.07859057522826 OK ( 10.84 sec) CH4-PBE0_TC.inp -8.06493647354372 OK ( 15.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-wfn-fitting (76 of 261) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-12 (83 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887048 OK ( 36.99 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 38.04 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192010 OK ( 20.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-2-2 (80 of 261) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lvlshift (84 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249671 OK ( 7.72 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 7.40 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 7.55 sec) si8_noort_broy_wc_direct_ene.inp 555.1771783958 OK ( 8.55 sec) si8_lsd_broy_stm.inp -30.92831595126384 OK ( 6.73 sec) si8_lsd_broy_wc_ene.inp 1440.4655686225 OK ( 6.79 sec) si8_lsd_broy_wc.inp 2032.3788467697 OK ( 8.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-6-2 (82 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-plus_u (85 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581155 OK ( 5.28 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470410 OK ( 14.80 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455464 OK ( 14.75 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474722 OK ( 21.64 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581155 OK ( 3.82 sec) H2O-hybrid-tpssh_libxc.inp -76.40918264715242 OK ( 4.23 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455854 OK ( 22.13 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 4.71 sec) diamond_br89_libxc_uks.inp -11.06581614908320 OK ( 24.24 sec) diamond_br89_libxc.inp -11.06581614908320 OK ( 11.66 sec) H2O-tpss_lsd.inp -34.34060245665610 OK ( 11.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-libxc (79 of 261) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-1-3 (86 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 17.07 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 32.09 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 15.18 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 3.02 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 3.36 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 8.47 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 13.00 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 9.09 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 11.34 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 9.73 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 7.76 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 7.75 sec) water_xTB.inp 0.185374E+00 OK ( 11.91 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 13.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-tddfpt-stda (78 of 261) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-4 (87 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 9.79 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.98 sec) c2h2-gpw-off.inp -12.47387109223786 OK ( 9.14 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.29 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 8.48 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.42 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 9.24 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lvlshift (84 of 261) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-1 (88 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012311 OK ( 10.94 sec) Ar_mixed_planar.inp -21.07446762463885 OK ( 10.12 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 4.40 sec) Ar_spatial_dep_dielec.inp -33.08869360711063 OK ( 12.10 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132454 OK ( 18.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-1-3 (86 of 261) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gw-ic-model (89 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 17.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gw-ic-model (89 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-md (90 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314721 OK ( 1.30 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 9.88 sec) H2O-qmmm-gauss-2.inp -16.86188849951906 OK ( 2.65 sec) H2O-qmmm-gauss-3.inp -16.83342020737271 OK ( 2.23 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 5.10 sec) H2O-qmmm-gauss-5.inp -16.86188849951837 OK ( 2.29 sec) H2O-qmmm-gauss-6.inp -16.78375982393440 OK ( 2.97 sec) H2O-qmmm-gauss-7.inp -16.89896479548618 OK ( 2.44 sec) H2O-qmmm-gauss-8.inp -16.87501328403037 OK ( 2.44 sec) H2O-qmmm-gauss-9.inp -16.69361998788435 OK ( 2.35 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 4.16 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 5.24 sec) H2O-qmmm-gauss-12.inp -16.85836829399473 OK ( 4.03 sec) H2O-qmmm-gauss-13.inp -16.67363982385215 OK ( 3.21 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 4.96 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 8.37 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 3.39 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.39 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 3.98 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 5.42 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 5.45 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 33.43 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357935 OK ( 37.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-1 (81 of 261) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-1 (91 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.61 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.20 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.60 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.75 sec) water_massive.inp -0.643671130284E+01 OK ( 0.90 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.41 sec) acn-3.inp - OK ( 0.99 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.49 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.65 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.54 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.55 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.00 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.33 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.89 sec) test_pair.inp -0.138093943980071 OK ( 0.10 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.98 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.40 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.04 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.39 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.51 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.44 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.36 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.31 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.35 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.39 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.99 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.95 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.86 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.99 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.88 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.44 sec) interface.inp -0.582242994901E+00 OK ( 0.36 sec) interface-2.inp - OK ( 0.41 sec) mfi_geo.inp 0.1229559807 OK ( 0.68 sec) mfi_geo2.inp 0.0119785072 OK ( 1.11 sec) mfi_geo3.inp 0.0000039863 OK ( 1.27 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.58 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.60 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.65 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.60 sec) argon_opt_cell.inp -0.1961398027 OK ( 14.41 sec) argon_opt_cell_ks.inp -0.1951723589 OK ( 11.90 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.93 sec) Si_tersoff.inp -4.9278652447 OK ( 6.14 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.71 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.67 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-12 (83 of 261) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-mp2 (92 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 6.38 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826020 OK ( 7.09 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542262 OK ( 7.82 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826020 OK ( 7.22 sec) MD-1.inp -8.09070010053870 OK ( 20.21 sec) MD-2_OT.inp -8.08815690682745 OK ( 20.49 sec) MD-2_no_OT.inp -8.08817594705235 OK ( 19.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-4 (87 of 261) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-2 (93 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 7.25 sec) H2O-rks-otcg.inp 0.00810424620100 OK ( 8.69 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 5.85 sec) H2O-uks-otcg.inp 0.00708256745067 OK ( 7.58 sec) H2O-rks-diag-mulliken.inp 0.04016461164771 OK ( 6.80 sec) H2O-rks-otcg-mulliken.inp 0.04016161482030 OK ( 6.52 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 6.03 sec) H2O-uks-otcg-mulliken.inp 0.04340807277490 OK ( 7.27 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 5.15 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 5.79 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 6.10 sec) H2O-uks-otcg-lowdin.inp 0.03279099851071 OK ( 7.21 sec) H2O-rks-u_ramping.inp 0.04016157904244 OK ( 9.24 sec) H2O-uks-u_ramping.inp 0.04016672559700 OK ( 13.87 sec) H2O-rks-u_ramping_reset.inp 0.04016030369218 OK ( 11.08 sec) H2O-uks-u_ramping_reset.inp 0.04016518518959 OK ( 18.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-plus_u (85 of 261) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nonortho (94 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207360426 OK ( 17.50 sec) almo-md-full-x-then-scf.inp -136.986095054991523 OK ( 25.44 sec) almo-md-no-aspc.inp -136.473484272127735 OK ( 10.12 sec) xalmo-scf-md.inp -136.705599283542369 OK ( 15.74 sec) almo-md.inp -136.622582484208863 OK ( 12.61 sec) almo-md-wannier.inp -136.473478973445367 OK ( 11.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-md (90 of 261) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-4 (95 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nonortho graphite.inp -0.195249325147E+02 OK ( 3.52 sec) graphite2.inp -0.197272966938E+02 OK ( 3.80 sec) graphite3.inp -0.195249325137E+02 OK ( 3.81 sec) graphite-stm.inp - OK ( 18.64 sec) graphite-lumo.inp -15.517030 OK ( 6.75 sec) graph_b111.inp 2.15956187930E+01 OK ( 11.47 sec) graph_b111_gapw.inp 1.70660769663E+01 OK ( 13.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nonortho (94 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/SE/regtest (96 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877226 OK ( 12.56 sec) RI_MP2_H2O_MME.inp -17.054236987687052 OK ( 7.54 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839992 OK ( 12.64 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 9.21 sec) opt_basis_O_ext_init.inp -0.09704622672217 OK ( 10.32 sec) opt_basis_O_auto_gen.inp -0.09700204838850 OK ( 12.58 sec) opt_basis_O_num_func.inp -0.09706607159460 OK ( 10.84 sec) RI_MP2_CH3_auto.inp -7.283986189880472 OK ( 9.37 sec) RI_MP2_H2O_svd.inp -17.049450979836426 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-mp2 (92 of 261) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-7-2 (97 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916495 OK ( 1.82 sec) H2_pao_exp.inp -1.160920889695269 OK ( 28.30 sec) H2_pao_fock.inp -1.160920879100885 OK ( 23.19 sec) H2_pao_rotinv.inp -1.160920882475937 OK ( 6.08 sec) H2_pao_gth.inp -1.160920853932990 OK ( 14.95 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 10.47 sec) H2_pao_exp_checkgrad.inp - OK ( 5.25 sec) H2_pao_fock_checkgrad.inp - OK ( 7.43 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.41 sec) H2_pao_gth_checkgrad.inp - OK ( 14.23 sec) H2_pao_fock_checkforces.inp - OK ( 5.71 sec) H2_pao_rotinv_checkforces.inp - OK ( 5.53 sec) H2O_hybrid_ML.inp -17.187378917494954 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-1 (91 of 261) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-uks-1 (98 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560534 OK ( 7.12 sec) almo-no-deloc.inp -137.557304847837116 OK ( 6.20 sec) s-almo-no-deloc.inp -376.100811039360735 OK ( 19.90 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340311 OK ( 17.75 sec) FH-chain.inp -98.108319996508030 OK ( 8.42 sec) ion-pair.inp -115.006279639492988 OK ( 39.18 sec) LiF.inp -127.539319485675776 OK ( 20.46 sec) zero-electron-frag.inp -98.728605260075398 OK ( 14.66 sec) matrix-iterate.inp -127.379124535160571 OK ( 27.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-2 (93 of 261) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-periodic (99 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-1 Ac.inp -24338.791030113964 OK ( 0.13 sec) Ag.inp -5315.691187428830 OK ( 0.38 sec) Al.inp -242.815232497784 OK ( 0.28 sec) Am.inp -30427.792798441718 OK ( 0.44 sec) Ar.inp -526.694446799818 OK ( 0.27 sec) As.inp -2260.822276847682 OK ( 0.35 sec) At.inp -21838.167125322703 OK ( 0.09 sec) Au.inp -19017.203789898162 OK ( 0.17 sec) Ba.inp -8135.267022793043 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252438 OK ( 0.55 sec) B.inp -24.642996122822 OK ( 0.30 sec) Bk.inp -29092.102935137078 OK ( 0.25 sec) Br.inp -2573.230344502085 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.08 sec) Cd.inp -4755.162250522539 OK ( 0.04 sec) Ce.inp -7580.953295739574 OK ( 0.20 sec) Cf.inp -32945.088998310588 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.26 sec) Cl.inp -12.014421996940 OK ( 0.06 sec) Cm.inp -32145.587504855102 OK ( 0.15 sec) Co.inp -1380.064008932945 OK ( 0.22 sec) Cr.inp -1048.280115347611 OK ( 0.24 sec) Cs.inp -7783.852858866951 OK ( 0.33 sec) Cu.inp -1660.947580362258 OK ( 0.37 sec) Dy.inp -12424.359254432246 OK ( 0.28 sec) Er.inp -13365.376348109579 OK ( 0.28 sec) Es.inp -28975.418149043006 OK ( 0.04 sec) Eu.inp -11038.900942216122 OK ( 0.27 sec) Fe.inp -1269.185907354047 OK ( 0.08 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344703 OK ( 0.27 sec) Fr.inp -24256.533496930100 OK ( 0.25 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791562 OK ( 0.20 sec) Ge.inp -2076.605271023538 OK ( 0.50 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084746 OK ( 0.15 sec) Hg.inp -18489.969415112202 OK ( 0.45 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656380 OK ( 0.30 sec) I.inp -6277.337937891365 OK ( 0.03 sec) In.inp -5742.002592064510 OK ( 0.35 sec) Ir.inp -16809.392853649322 OK ( 0.34 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503371 OK ( 0.08 sec) La.inp -8907.178393448157 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558696 OK ( 0.20 sec) Lu.inp -13847.754838319992 OK ( 0.14 sec) Md.inp -32034.920390459109 OK ( 0.20 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992358 OK ( 0.18 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.54 sec) Nb.inp -3788.706944734588 OK ( 0.21 sec) Nd.inp -9285.360557295482 OK ( 0.48 sec) Ne.inp -128.741292431383 OK ( 0.41 sec) Ni.inp -1507.584369129010 OK ( 0.41 sec) N.inp -54.324392743876 OK ( 0.12 sec) No.inp -32781.062987846948 OK ( 0.15 sec) Np.inp -26324.227023421874 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.14 sec) Os.inp -16293.593739778877 OK ( 0.16 sec) Pa.inp -25009.637645804265 OK ( 0.20 sec) Pb.inp -19523.620036653563 OK ( 0.40 sec) Pd.inp -4937.941493761916 OK ( 0.38 sec) P.inp -341.025422074613 OK ( 0.71 sec) Pm.inp -9651.249736044894 OK ( 0.24 sec) Po.inp -20670.502303047509 OK ( 0.21 sec) Pr.inp -8895.969300207920 OK ( 0.12 sec) Pt.inp -16995.855824396462 OK ( 0.15 sec) Pu.inp -27028.459891878851 OK ( 0.39 sec) Ra.inp -14723.104398983753 OK ( 0.08 sec) Rb.inp -2936.319637163683 OK ( 0.38 sec) Re.inp -15779.783125021491 OK ( 0.12 sec) Rh.inp -4682.991529519676 OK ( 0.09 sec) Rn.inp -21819.776384259469 OK ( 0.51 sec) Ru.inp -4438.882360361491 OK ( 0.20 sec) Sb.inp -6310.230407621420 OK ( 0.22 sec) Sc.inp -758.665287388329 OK ( 0.17 sec) Se.inp -2401.120959563852 OK ( 0.29 sec) Si.inp -289.360567005379 OK ( 0.26 sec) S.inp -398.093297681921 OK ( 0.21 sec) Sm.inp -10038.122558654808 OK ( 0.36 sec) Sn.inp -6019.814831869668 OK ( 0.24 sec) Sr.inp -3129.388218546491 OK ( 0.22 sec) Ta.inp -14795.474901677373 OK ( 0.22 sec) Tb.inp -11229.649115708393 OK ( 0.16 sec) Tc.inp -4206.714144398864 OK ( 0.11 sec) Te.inp -6614.277191170419 OK ( 0.33 sec) Th.inp -24362.665311389963 OK ( 0.36 sec) Ti.inp -849.069869775763 OK ( 0.26 sec) Tl.inp -18964.980392422658 OK ( 0.20 sec) Tm.inp -12943.673231341223 OK ( 0.38 sec) U.inp -25598.130377186142 OK ( 0.74 sec) V.inp -941.660675122608 OK ( 0.10 sec) W.inp -15283.018032218415 OK ( 0.26 sec) Xe.inp -5307.534782330836 OK ( 0.17 sec) Yb.inp -13395.794054369197 OK ( 0.13 sec) Y.inp -3333.557345854178 OK ( 0.17 sec) Zn.inp -1699.535304184784 OK ( 0.09 sec) Zr.inp -3536.662607697577 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-1 (88 of 261) done in 276.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-4 (100 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 2.30 sec) mol.inp -0.713831957463E+02 OK ( 15.93 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.52 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.52 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.99 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.71 sec) water_3_fdbg.inp -348.94150458005095 OK ( 3.88 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 5.83 sec) water_3_full.inp -12.8190719912 OK ( 3.96 sec) water_3_full_num.inp -12.8190719693 OK ( 3.21 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 11.82 sec) water_3_walls.inp -0.127764135533E+02 OK ( 22.73 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 18.61 sec) zwitt.inp -0.336338875788E+02 OK ( 7.80 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 6.29 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 6.45 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.97 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/SE/regtest (96 of 261) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw (101 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-4 CO.inp -111.98853660284628 OK ( 2.22 sec) CO_xastpxfh.inp -92.34078808085998 OK ( 9.90 sec) CO_xastpxfh_locall.inp -92.76703520816197 OK ( 9.07 sec) CO_xastpxfh_150Ry.inp -92.84739365620223 OK ( 10.66 sec) CO_xastpxfh_pdos.inp -92.34078808085901 OK ( 14.58 sec) H2O_gpw.inp -17.10774257570905 OK ( 7.64 sec) Ne-BP.inp -128.04346037104082 OK ( 1.97 sec) H2O_gpw_full_gapw.inp -17.10774257570923 OK ( 6.96 sec) H2O_Onopaw.inp -17.10774257570934 OK ( 7.77 sec) H2O_allnopaw.inp -16.14000416639828 OK ( 46.99 sec) H2O_Hnopaw_pp.inp -14.67461500143777 OK ( 3.87 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.58 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.59 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.38 sec) H2O_Onopaw_gop.inp -17.10699808931180 OK ( 6.11 sec) Fe.inp -1169.32261586005416 OK ( 3.79 sec) H2O_constant_extpot_GAPW.inp -17.15693243216147 OK ( 4.45 sec) H2O_uniform_efield_GAPW.inp -17.15696477358698 OK ( 5.37 sec) O2_xas_beta_spin.inp -20.79715367779690 OK ( 8.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-4 (95 of 261) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-6 (102 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.23 sec) CH4-PBE0_TC.inp -7.94392207394992 OK ( 5.72 sec) CH3-PBE0_TC.inp -7.34351803811810 OK ( 8.16 sec) CH3-PBE0_TC_LRC.inp -7.35848767039031 OK ( 9.39 sec) CH4-PBE0_TC_LRC.inp -7.96099821193443 OK ( 6.24 sec) farming-1.inp - OK ( 11.10 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853409 OK ( 3.96 sec) Ne-periodic-shortrange.inp -772.98184640121076 OK ( 7.03 sec) wB97X-V.inp -1.11098988553848 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-4 (100 of 261) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-1 (103 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.40 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422960 OK ( 0.46 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.60 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310740 OK ( 0.60 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.73 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839964 OK ( 0.75 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.73 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.70 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.73 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.80 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.76 sec) UO2-switch2binary_restart-1.inp -77.426302152735062 OK ( 0.56 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 1.29 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 1.89 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 1.51 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 1.31 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.31 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958191 OK ( 1.50 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616871 OK ( 1.85 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 1.12 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.86 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.73 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 0.85 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 0.72 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.70 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 0.81 sec) UO2-2x2x2-cascade-1.inp -77.223324647988363 OK ( 2.01 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114723 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089582 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232794 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915550 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.61 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070523 OK ( 0.59 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.50 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070594 OK ( 0.50 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 0.90 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851665 OK ( 0.45 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854791 OK ( 0.51 sec) UO2-4x4x4-fixd.inp -619.588154772238909 OK ( 0.81 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.97 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.00 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.13 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-7-2 (97 of 261) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-cdft (104 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501108 OK ( 5.55 sec) H2O-trunc-auto.inp -75.99943504501104 OK ( 5.40 sec) H2O-coul-0.inp -76.02314790926948 OK ( 3.54 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 7.00 sec) CH3-trunc-auto.inp -39.13005530688505 OK ( 5.74 sec) CH3-trunc-1.inp -39.36116309718752 OK ( 7.64 sec) CH3-trunc-auto-md.inp -0.387264302008E+02 OK ( 11.33 sec) CH3-coul-0.inp -39.39910229689171 OK ( 7.18 sec) h2o-respa.inp -76.02310918726197 OK ( 24.04 sec) h2o-respa_restart.inp -76.02267217092279 OK ( 17.01 sec) H2O-id-auto.inp -88.00800458675084 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-periodic (99 of 261) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-2-2 (105 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940747 OK ( 5.97 sec) HeH-water-cdft-state-1.inp - OK ( 11.00 sec) HeH-water-cdft-state-2.inp - OK ( 7.61 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 2.29 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 4.74 sec) HeH-water-mixed-cdft-3.inp -2.564762048164935 OK ( 5.45 sec) HeH-water-mixed-cdft-4.inp -2.564762048088458 OK ( 12.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-cdft (104 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-1 (106 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681177E+03 OK ( 14.41 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 24.36 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 23.32 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 6.71 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 14.10 sec) O2-UKS-NMR-6.inp 0.681850E+03 OK ( 15.23 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 14.91 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 18.80 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 15.43 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 17.28 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 15.58 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 17.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-uks-1 (98 of 261) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-1-1 (107 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414026 OK ( 2.24 sec) H2O-gapw-all.inp -75.88129901177513 OK ( 2.23 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 2.18 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 2.41 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 3.52 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 3.14 sec) H2S-gapw.inp -11.26886317831710 OK ( 1.72 sec) HF_gapw_all_LB.inp -98.78814781393071 OK ( 1.96 sec) OF_gapw_all_lsd_LB.inp -174.10093735008684 OK ( 4.33 sec) H-gapw-all.inp -0.49303180665609 OK ( 1.08 sec) He2-all.inp -5.00398521082510 OK ( 2.38 sec) He2-all-md.inp -5.02915069972221 OK ( 5.01 sec) H2O-gapw-gth-pvh.inp -17.16034506414025 OK ( 2.26 sec) H2O-gapw-all_noortho.inp -75.88145710711740 OK ( 2.43 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.37 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.72 sec) Be_GAPW.inp -14.78558413889717 OK ( 1.52 sec) Na_atom.inp -154.80563563672527 OK ( 7.06 sec) h2o_dist.inp -17.10541211309396 OK ( 2.44 sec) H2S-gapw-gop.inp -11.25667348799374 OK ( 3.73 sec) H2S-gapw-ot.inp -11.03318649928834 OK ( 4.44 sec) H2S-gapw-gop-ot.inp -11.25777225805281 OK ( 5.66 sec) xrd.inp - OK ( 2.09 sec) HF_gapw_TPSS.inp -100.48684877583548 OK ( 26.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw (101 of 261) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-4 (108 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725459841 OK ( 7.27 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 7.97 sec) Ar_mixed_cuboidal.inp -21.07447022552225 OK ( 10.10 sec) Ar_mixed_cylindrical.inp -21.07447169544773 OK ( 9.76 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 4.76 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 4.45 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-1-1 (107 of 261) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kind (109 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.20 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.79 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 7.11 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.61 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 4.16 sec) no-gapw-1.inp 0.239535E+04 OK ( 15.13 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.79 sec) no-gapw-3.inp 0.135134E+05 OK ( 8.12 sec) no-gapw-4.inp 0.329468E+03 OK ( 13.22 sec) no-gapw-5.inp 0.163574E+05 OK ( 5.26 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.12 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 5.69 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 14.82 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 15.16 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.48 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.69 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.50 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.67 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 7.77 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.64 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.67 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-6 (102 of 261) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-polar (110 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kind ch2o_1.inp -22.56644338703119 OK ( 2.68 sec) ch2o_2.inp -22.56644338703119 OK ( 2.77 sec) ch2o_3.inp -59.93603129436926 OK ( 3.23 sec) ch2o_4.inp -59.93603129436876 OK ( 2.38 sec) ch2o_5.inp -22.56644338703119 OK ( 2.50 sec) ch2o_6.inp -59.93603129436876 OK ( 2.84 sec) ch2o_7.inp -22.56644338703122 OK ( 2.76 sec) ch2o_8.inp -22.56644338703119 OK ( 2.36 sec) ch2o_9.inp -22.56644338703119 OK ( 2.54 sec) H2_upf.inp -1.13501865515241 OK ( 5.08 sec) H2O_upf.inp -17.11481219574884 OK ( 9.60 sec) CH2O_upf.inp -22.74202809109260 OK ( 13.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-kind (109 of 261) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-5 (111 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005918 OK ( 13.23 sec) H2_dist_0.9_pao.inp -1.153696829899790 OK ( 16.26 sec) H2_dist_1.2_pao.inp -1.105593015895766 OK ( 11.63 sec) H2_dist_0.9_GP.inp -1.153605590906704 OK ( 1.47 sec) H2_dist_0.9_NN.inp -1.153602373738539 OK ( 3.43 sec) H2_dist_0.9_LAZY.inp -1.153510619361267 OK ( 1.42 sec) H2_GP_pot_checkforces.inp - OK ( 6.75 sec) H2_GP_overlap_checkforces.inp - OK ( 6.25 sec) H2_GP_r12_checkforces.inp - OK ( 7.31 sec) H2_LAZY_checkforces.inp - OK ( 7.75 sec) H2_NN_r12_checkforces.inp - OK ( 8.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-4 (108 of 261) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-1 (112 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 2.16 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 7.53 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.02 sec) H2O_md_polar.inp 0.635637722131 OK ( 21.73 sec) xTB_LRraman.inp 0.804852847403 OK ( 1.26 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 1.38 sec) h2o_LRraman_LRI.inp 0.004262713952 OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-polar (110 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-2 (113 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-1 H2O.inp -17.13993294347303 OK ( 4.75 sec) H2O-print.inp -17.13993294347304 OK ( 10.75 sec) H2O-OT-1.inp -17.13993288711869 OK ( 5.34 sec) H2O-OT-2.inp -17.13993271169263 OK ( 5.46 sec) H2O-OT-3.inp -17.14010565296131 OK ( 8.15 sec) H2O-OT-4.inp -17.13983663796187 OK ( 4.86 sec) H2O-OT-5.inp -17.14028120016563 OK ( 4.03 sec) H2O-OT-6.inp -17.14023441038942 OK ( 6.68 sec) H2-1.inp -0.81434928939897 OK ( 2.47 sec) H2-2.inp -0.80551808334131 OK ( 2.29 sec) H2-3.inp -0.81893458480549 OK ( 2.39 sec) Ar-14.inp -20.95260103651520 OK ( 1.26 sec) Ar-15.inp -20.94915328744419 OK ( 2.77 sec) Ar-16.inp -20.95260103651520 OK ( 1.19 sec) Ar-17.inp -20.94915310647787 OK ( 2.93 sec) Ar-18.inp -20.95260103651520 OK ( 1.40 sec) Ar-19.inp -20.94915329488904 OK ( 2.82 sec) Ar-20.inp -20.95260103651520 OK ( 1.50 sec) Ar-21.inp -20.94915329581136 OK ( 2.73 sec) H2O-7.inp -16.61131960956056 OK ( 3.04 sec) H2O-8.inp -16.81098263922692 OK ( 6.96 sec) H2O-9.inp -16.81101028393629 OK ( 6.17 sec) H2O-10.inp -16.81101154661030 OK ( 6.26 sec) H2O-OT-ASPC-1.inp -17.13993294752100 OK ( 7.16 sec) H2O-OT-ASPC-2.inp -17.13994191008375 OK ( 5.47 sec) H2O-OT-ASPC-3.inp -17.13994199189052 OK ( 6.29 sec) H2O-OT-ASPC-4.inp -17.13994198373839 OK ( 6.45 sec) H2O-OT-ASPC-5.inp -17.13993068768178 OK ( 5.04 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 5.28 sec) H2O-bs_input.inp -17.13993294347305 OK ( 4.52 sec) H2O-broyden-1.inp -17.16150836032280 OK ( 7.09 sec) H2O-broyden-2.inp -17.16049547946147 OK ( 8.72 sec) H2O-inverse_up.inp -17.14017488222621 OK ( 8.38 sec) H2O-magnetic.inp 0.00000000 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-1 (103 of 261) done in 250.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-1 (114 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258178 OK ( 18.64 sec) ZrF2-PM6.inp -986.05934590959873 OK ( 6.73 sec) Hg_cat.inp -17.60873200000000 OK ( 0.58 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.12 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.16 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.20 sec) Fe2.inp -841.18110698087833 OK ( 1.33 sec) FeC.inp -545.05816363206463 OK ( 1.43 sec) FeH_1cat.inp -427.83088810217509 OK ( 1.18 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.82 sec) FeH_8cat.inp -46.77363824958213 OK ( 1.02 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341988 OK ( 17.30 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257587 OK ( 16.78 sec) CH3Cl2.inp -675.24590158166950 OK ( 4.62 sec) c2h5cl.inp -567.95662868872773 OK ( 26.43 sec) sio2.inp -655.26147156431875 OK ( 10.20 sec) stp1.inp -1789.84713338782717 OK ( 3.23 sec) stp2.inp -1866.80999960498229 OK ( 3.15 sec) stp3.inp -1830.57737362865964 OK ( 2.96 sec) stp4.inp -1855.59205973408052 OK ( 3.13 sec) stp6.inp -1789.84713338782717 OK ( 2.92 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 5.07 sec) zn_1w_debug.inp -329.29454943667679 OK ( 23.76 sec) H2O-32.inp -10178.11028409520804 OK ( 3.13 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 1.17 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.98 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 1.02 sec) 2h2o_disp3.inp -649.14047694570991 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-2-2 (105 of 261) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-4 (115 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-1 CO.inp -110.24233125201376 OK ( 1.88 sec) CO_xastphh.inp -100.25171072116517 OK ( 8.63 sec) CO_xastphh_r.inp -90.51322995242288 OK ( 7.48 sec) CO_xastpfh.inp -79.09997117400145 OK ( 9.17 sec) CH3SH_xastpfh_overlap.inp -430.51912534155150 OK ( 33.65 sec) CH3SH_xastpfh_list.inp -430.51907934798260 OK ( 16.88 sec) c8_pmix_gapw_all.inp -302.63376739633389 OK ( 7.66 sec) c8_pmix_gapw_all_xashh.inp -297.77088288770824 OK ( 20.14 sec) c8_broy_gapw_all.inp -303.76231051465845 OK ( 2.25 sec) c8_broy_gapw_all_xashh.inp -296.95066303779890 OK ( 25.93 sec) CO_xastpfh_gsot.inp -79.09997113686457 OK ( 12.06 sec) CO_xastpflex.inp -104.77564814878532 OK ( 9.89 sec) CO_xastpflex_c0.3l0.7.inp -96.35027440903991 OK ( 7.32 sec) CO_xastpflex_c0.3.inp -96.24333752598312 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-1 (106 of 261) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-4 (116 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 9.55 sec) JAC_us.inp -0.123302841454E+03 OK ( 8.79 sec) JAC_gen.inp -0.125331681881E+03 OK ( 9.32 sec) arginine.inp 0.109450724370E+00 OK ( 0.21 sec) arginine0.inp 0.115267385339E+00 OK ( 0.22 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.15 sec) water_reord.inp 0.183700943310E-02 OK ( 1.29 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.58 sec) liquid.inp -0.857747949868E+02 OK ( 1.48 sec) wat125.inp -0.201482786158E+01 OK ( 0.68 sec) wat125_Tanneal.inp 125.766658 OK ( 0.61 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.55 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.66 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.37 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.43 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.28 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.79 sec) acn-2.inp - OK ( 0.95 sec) H2OFe-5_75-2.inp - OK ( 0.62 sec) I3.inp 0.130398739829E+02 OK ( 0.45 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-5 (111 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-3 (117 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 6.31 sec) almo-guess.inp -137.653042892982569 OK ( 10.67 sec) almo-scf.inp -137.652214083391300 OK ( 10.44 sec) almo-d.inp -85.963944792954067 OK ( 21.40 sec) almo-fullx.inp -137.653899517152894 OK ( 6.78 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 8.76 sec) almo-then-wannier.inp -137.653091045559279 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-1 (114 of 261) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sccs-2 (118 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276519 OK ( 9.41 sec) CH3_GPW.inp -7.299545357478634 OK ( 15.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-3 (117 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-3 (119 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703100 OK ( 12.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sccs-2 (118 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hole-funct (120 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.71 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.46 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.21 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.90 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.04 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 1.62 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.35 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.35 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.42 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.43 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.19 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 1.40 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 0.68 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.61 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.21 sec) multipole_dip_qu.dbg_st.inp 0.000000032581 OK ( 0.69 sec) multipole_dipole.dbg_st.inp 0.000000010656 OK ( 1.38 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 1.76 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.36 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.36 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.73 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.59 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.52 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.63 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.02 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.00 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.82 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-4 (115 of 261) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/MC/regtest (121 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 7.47 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 4.75 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 8.06 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 8.32 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 5.25 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.38 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 8.90 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 6.90 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 8.35 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 8.65 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 6.51 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 7.98 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.68 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 8.33 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 17.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-1 (112 of 261) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-2 (122 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 6.67 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832575 OK ( 7.45 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 2.44 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 2.04 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241294 OK ( 1.22 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729965 OK ( 4.06 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822991 OK ( 1.60 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835399 OK ( 5.96 sec) CH_GV09_1.0.inp -4.43307760725316 OK ( 8.33 sec) H2O_GV09_1.0.inp -13.36025091212551 OK ( 8.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hole-funct (120 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-bs (123 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 4.62 sec) MC_QS_restart.inp -51.34909000 OK ( 5.21 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.16 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.18 sec) GEMC_swap_box1.inp 0.55872200 OK ( 1.65 sec) canonical.inp 0.55333815 OK ( 0.12 sec) canonical_bias.inp 0.38566238 OK ( 0.38 sec) virial.inp -.723498E+03 OK ( 0.53 sec) hmc.inp -2.49775342 OK ( 9.07 sec) MC_QS_cluster.inp -123.50714373283103 OK ( 21.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/MC/regtest (121 of 261) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-filtermat (124 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167739 OK ( 2.52 sec) N3-2.inp -29.65932125326031 OK ( 5.76 sec) N3-3.inp -29.49104040649691 OK ( 6.47 sec) N3-4.inp -29.21393266856845 OK ( 5.61 sec) N3-5.inp -29.50636857428031 OK ( 7.59 sec) N3-6.inp -29.47155900754259 OK ( 5.62 sec) N3-7.inp -29.34245996479222 OK ( 6.97 sec) N3-8.inp -27.49588880543810 OK ( 6.85 sec) N3-9.inp -29.51854995507009 OK ( 5.55 sec) N3-10.inp -29.76885496566681 OK ( 5.34 sec) H2O-sic-ad-1.inp -16.09479367271420 OK ( 2.81 sec) H2O-sic-ad-2.inp -16.19211475613396 OK ( 4.13 sec) H-1.inp -0.48747822927139 OK ( 1.21 sec) H-2.inp -0.48747588716604 OK ( 0.99 sec) H2O-1.inp -15.42239209735925 OK ( 3.76 sec) H2O.inp -17.16150637179242 OK ( 5.39 sec) H2O-dist-1.inp -34.28553811389405 OK ( 2.49 sec) H2O-dist-2.inp -34.28553811389405 OK ( 3.01 sec) H2O-dist-3.inp -34.28553811389405 OK ( 2.95 sec) H2O-dist-4.inp -34.28553811389403 OK ( 2.93 sec) H2O-dist-8.inp -33.47012389901272 OK ( 1.33 sec) H2_trip.inp -0.71619563505474 OK ( 1.70 sec) C-sic-1.inp -5.25260234791283 OK ( 2.84 sec) C-sic-2.inp -5.28420620593522 OK ( 2.06 sec) C_ot.inp -5.33746454516260 OK ( 1.92 sec) C_fermi.inp -5.34109284627951 OK ( 1.20 sec) Al_fermi.inp -8.17296838739047 OK ( 4.63 sec) H2O-plan-2.inp - OK ( 5.99 sec) H2O-plan-3.inp - OK ( 7.44 sec) H2O-broy.inp -15.92280592863557 OK ( 6.29 sec) H2O-dist-17.inp -33.47012389901272 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-2 (113 of 261) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-4 (125 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668813051 OK ( 8.10 sec) Al2O3.inp -202.455703790501275 OK ( 17.17 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 9.22 sec) Co_complex.inp -134.129933981637805 OK ( 12.79 sec) N3_rp_md.inp -270.165560049582496 OK ( 33.08 sec) N3_dp_md.inp -270.165693708853496 OK ( 29.21 sec) N3_rp_dp_md.inp -270.165612978418778 OK ( 35.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-4 (116 of 261) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-7 (126 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 2.00 sec) H2O-32-dftb-ls-8.inp -65.156509052448328 OK ( 2.00 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 2.07 sec) H2_curvy-1.inp -27.808687287776763 OK ( 2.04 sec) H2_curvy-2.inp -27.808687287776756 OK ( 4.82 sec) H2_curvy-3.inp -27.808687287776763 OK ( 2.23 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 3.93 sec) H2O-ewindow-01.inp -17.178459065026136 OK ( 7.54 sec) H2O-dft-ecube.inp -51.496123149380828 OK ( 7.45 sec) H2O-dipole.inp 0.48621123 OK ( 4.89 sec) H2O-restart-write.inp -51.496123149380821 OK ( 6.07 sec) H2O-restart-read.inp -51.496123418413518 OK ( 4.87 sec) H2O-restart-read-curvy.inp -51.496124073690225 OK ( 4.93 sec) H2O-curvy-prop.inp -17.163926787928439 OK ( 9.37 sec) H2O-dftb-tc2-1.inp -65.156509348969891 OK ( 2.12 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 2.74 sec) ch4_DIIS-TRS4.inp -7.995026750654161 OK ( 6.14 sec) cho_DIIS-TRS4.inp -22.137028020221479 OK ( 7.38 sec) C_TRS4.inp -5.308473393512798 OK ( 18.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-3 (119 of 261) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-pol (127 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641287360 OK ( 11.78 sec) Si_bulk8-2.inp -31.297821641274936 OK ( 10.61 sec) Si_bulk8-3.inp -31.297821641249616 OK ( 11.23 sec) Si_bulk8-4.inp -31.297821641256160 OK ( 11.63 sec) Si_bulk8-5.inp -31.297821640301645 OK ( 11.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-filtermat (124 of 261) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-6 (128 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833893740 OK ( 20.82 sec) cu2cl6_m3_std.inp -169.43148332492390 OK ( 20.63 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859421 OK ( 20.67 sec) cu2cl6_m3_clp6cud9.inp -183.76051965974381 OK ( 18.13 sec) o2.inp -31.67129696553178 OK ( 18.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-bs (123 of 261) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-1-2 (129 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400327 OK ( 11.22 sec) si8_broy_kry.inp -31.06534449717562 OK ( 10.19 sec) si8_broy_kry_r.inp -31.06537126808292 OK ( 25.99 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 9.32 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 8.64 sec) si8_broy_lsd.inp -31.14863007679910 OK ( 6.94 sec) md-01.inp -0.116386167908E+01 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-7 (126 of 261) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-2-1 (130 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 8.44 sec) deca_cg.inp -0.710872118265617 OK ( 0.33 sec) deca_sc.inp -0.252779471272457 OK ( 0.41 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.06 sec) nacl_cg.inp -160.303854183954741 OK ( 1.26 sec) nacl_sc.inp -160.303854183864075 OK ( 2.44 sec) quartz_cg.inp 0.110910625643E+02 OK ( 11.94 sec) quartz_sc.inp 0.110910625668E+02 OK ( 11.71 sec) flibe.inp -0.117512040363E+01 OK ( 0.14 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.06 sec) fli_small3.inp -0.204261021617205 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-pol (127 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-vdw-corr-2 (131 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743435 OK ( 5.94 sec) H2O-3.inp -23.374149178307562 OK ( 16.84 sec) N3-rp_colvar.inp -270.215634431175772 OK ( 35.38 sec) Periclase.inp -44.998481897029251 OK ( 11.52 sec) Periclase_2.inp -42.823082270928126 OK ( 22.08 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 7.05 sec) LM-KSDO.inp -5270.28169316256208 OK ( 18.07 sec) LM-KSDO-D.inp -5270.37710158089885 OK ( 19.37 sec) SiO2.inp -2190.75485629192099 OK ( 10.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-2 (122 of 261) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sparsity (132 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797683 OK ( 8.52 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672599 OK ( 9.05 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209148 OK ( 9.92 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 3.21 sec) Ar_neumann.inp -21.07453252008573 OK ( 9.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-1-2 (129 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-2 (133 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.21 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.41 sec) JAC_distr.inp -0.123353543684E+03 OK ( 9.52 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.66 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.54 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.75 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.37 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.35 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.59 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.19 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.11 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.80 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.96 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.77 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.39 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.99 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.21 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.15 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.26 sec) cubane_15.inp 0.1143720633 OK ( 0.79 sec) cubane_0.inp 0.1143720633 OK ( 0.91 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.85 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.18 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.43 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.35 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.33 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.27 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.30 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-6 (128 of 261) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-double-hybrid-2 (134 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507773 OK ( 5.00 sec) H2O_DSD-BLYP.inp -76.311305833142129 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-double-hybrid-2 (134 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest (135 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587655 OK ( 3.66 sec) Ar-ref-2.inp -42.09263109461510 OK ( 4.00 sec) Ar-ref-3.inp -42.11488990470008 OK ( 10.61 sec) Ar-ref-4.inp -42.28547136845746 OK ( 12.41 sec) Ar-ref-5.inp -42.11488990470009 OK ( 5.30 sec) Ar-ref-6.inp -42.28547136845738 OK ( 6.09 sec) Ar-ref-7.inp -42.28547136845746 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sparsity (132 of 261) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-1 (136 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.89 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 10.59 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 8.51 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 26.29 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.76 sec) c2h2_list-1.inp 0.287924E+03 OK ( 7.67 sec) no_list-1.inp 0.105739E+04 OK ( 16.96 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 21.23 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 24.55 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 11.17 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 5.97 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 6.61 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 17.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-4 (125 of 261) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-dm (137 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.26 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.80 sec) dftd3_t6.inp -84.2986351038 OK ( 6.13 sec) dftd3_t7.inp -84.2986244998 OK ( 6.35 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.88 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.84 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.29 sec) dftd3_t11.inp -84.2986400085 OK ( 6.09 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.70 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.53 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.66 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.64 sec) argon-vdW-DF1.inp -85.04054534692295 OK ( 2.37 sec) argon-vdW-DF2.inp -85.20254545255038 OK ( 2.37 sec) argon-vdW-DF-cx.inp -84.54205188165942 OK ( 2.20 sec) argon-vdW-DF1-C09.inp -84.50117957603446 OK ( 1.85 sec) argon-vdW-DF-optB88.inp -84.83650261177556 OK ( 3.03 sec) argon-vdW-DF-optPBE.inp -84.83934531956027 OK ( 3.68 sec) argon-vdW-DF2-b86r.inp -84.62927314676057 OK ( 2.05 sec) argon-vdW-DF-cx0p.inp -42.30331559084037 OK ( 10.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-vdw-corr-2 (131 of 261) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-md-extrap (138 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287986 OK ( 12.30 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371469 OK ( 13.15 sec) CH3-BP-CAUCHY.inp -7.36936246287987 OK ( 12.34 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371469 OK ( 13.54 sec) CH4-BP-MO_DIAG.inp -8.07859057522824 OK ( 10.18 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522826 OK ( 9.59 sec) CH4-BP-NONE.inp -8.07630758920519 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-2 (133 of 261) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-double-hybrid-3 (139 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273352 OK ( 0.88 sec) c2h4.inp -311.78373390456755 OK ( 1.10 sec) ch2o.inp -475.58698781898659 OK ( 1.29 sec) ch4.inp -180.05471494670985 OK ( 0.89 sec) ch4-restart.inp -180.05471494670979 OK ( 0.89 sec) h2o.inp -348.56201315272000 OK ( 1.39 sec) h2o_lsd.inp -348.56201315083575 OK ( 2.00 sec) h2op.inp -325.35457974557704 OK ( 1.32 sec) hcn.inp -346.49686119222827 OK ( 0.90 sec) hf.inp -499.98506659307861 OK ( 1.75 sec) nh4.inp -256.98965446201584 OK ( 1.09 sec) st.inp -2068.33296097918992 OK ( 3.26 sec) ch4-ot.inp -180.05385433113011 OK ( 1.44 sec) h2o_lsd-ot.inp -348.56201309940371 OK ( 9.90 sec) O-ROKS.inp -316.09951999999998 OK ( 0.66 sec) O2-ROKS.inp -641.56947944509795 OK ( 1.92 sec) NO2-ROKS.inp -746.41195758854042 OK ( 1.59 sec) hf_z.inp -499.28113628477752 OK ( 1.43 sec) h2o_meta.inp -0.127588615393E+02 OK ( 8.71 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.95 sec) b2h6_pm6.inp -191.26932146375464 OK ( 1.63 sec) ch2o_pm6.inp -440.23051289700743 OK ( 1.75 sec) hcn_pm6.inp -314.52868313880822 OK ( 1.67 sec) md.inp -233.396761017515018 OK ( 3.96 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 2.16 sec) hcl.inp -279.22122951626665 OK ( 9.18 sec) hcl_ot.inp -279.22471953353391 OK ( 21.62 sec) hcl_z.inp -279.21403016786422 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-2-1 (130 of 261) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-2-3 (140 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319571 OK ( 5.37 sec) CH3_B2PLYP_allelec.inp -39.834792818663715 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-double-hybrid-3 (139 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-2-2 (141 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039312 OK ( 1.81 sec) H2-big-2.inp -27.808422055526435 OK ( 1.69 sec) H2-big-3.inp -27.808586398678528 OK ( 1.70 sec) H2-big-4.inp -27.808505168773564 OK ( 1.63 sec) H2-big-5.inp -18.233645147453348 OK ( 1.05 sec) H2-big-6.inp -18.233645147453345 OK ( 0.60 sec) H2-big-7.inp -27.808422055039312 OK ( 2.54 sec) H2-big-8.inp -27.808422055039316 OK ( 2.68 sec) H2-big-9.inp -27.808395635729653 OK ( 1.53 sec) H2-big-10.inp -27.861568527701632 OK ( 5.26 sec) H2-big-11.inp -27.861590371826413 OK ( 9.08 sec) H2-big-12.inp -27.808422055039312 OK ( 1.60 sec) H2O-32-se-ls-2.inp -91.844809918084721 OK ( 3.02 sec) H2-big-nimages.inp -27.808422055039316 OK ( 1.67 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 2.03 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 2.77 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-1 (136 of 261) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-epr-1 (142 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523590 OK ( 18.59 sec) CH3-BP-NONE_DM.inp -7.36784986947986 OK ( 15.37 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149085 OK ( 16.36 sec) CH4-BP-NONE_DM.inp -8.07630758920537 OK ( 12.74 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364832 OK ( 13.83 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826018 OK ( 7.67 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 7.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-dm (137 of 261) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-4 (143 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 38.76 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042431 OK ( 22.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ps-implicit-2-3 (140 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-3 (144 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842985 OK ( 8.79 sec) H2O-meta.inp -17.16168353866055 OK ( 8.89 sec) H2O-meta_res0.inp -17.16173774136898 OK ( 5.01 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 2.87 sec) H2O-meta_res2.inp -17.16019189141381 OK ( 5.99 sec) H2O-meta_res3.inp -17.16211383662710 OK ( 5.56 sec) H2O-tpss.inp -34.47564039700802 OK ( 4.28 sec) H2O-tpss_new.inp -34.47564039700802 OK ( 4.43 sec) farming.inp - OK ( 3.36 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 8.10 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 6.17 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-2-2 (141 of 261) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-3 (145 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest H2O-MNDO.inp -351.41062851273352 OK ( 0.83 sec) c2h4.inp -311.78373390456755 OK ( 1.03 sec) ch2o.inp -475.58698781898789 OK ( 0.99 sec) ch4.inp -180.05471494670985 OK ( 1.05 sec) ch4-restart.inp -180.05471494670979 OK ( 0.83 sec) h2o.inp -348.56201315272006 OK ( 1.48 sec) h2o_lsd.inp -348.56201315083575 OK ( 1.53 sec) h2op.inp -325.35457974557704 OK ( 1.44 sec) hcn.inp -346.49686119222827 OK ( 1.05 sec) hf.inp -499.98506659307861 OK ( 1.43 sec) nh4.inp -256.98965446201572 OK ( 1.00 sec) st.inp -2068.33296096667664 OK ( 2.39 sec) ch4-ot.inp -180.05385433113011 OK ( 1.43 sec) h2o_lsd-ot.inp -348.56201309940394 OK ( 11.39 sec) O-ROKS.inp -316.09951999999998 OK ( 0.56 sec) O2-ROKS.inp -641.56947944509830 OK ( 1.78 sec) NO2-ROKS.inp -746.41195754911439 OK ( 1.53 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.98 sec) h2op_2.inp -329.25843415922435 OK ( 3.03 sec) h2po4.inp -2630.34613336648363 OK ( 7.71 sec) geom.inp -5484.98115383715412 OK ( 13.87 sec) b2h6_pm6.inp -191.26932146375486 OK ( 2.15 sec) ch2o_pm6.inp -440.23051289700788 OK ( 1.58 sec) hcn_pm6.inp -314.52868313880754 OK ( 1.71 sec) H2O-MNDOD.inp -351.41062850631937 OK ( 1.49 sec) hcl.inp -277.98253318495540 OK ( 1.15 sec) brcl.inp -421.70439235431598 OK ( 0.87 sec) sih_x.inp -96.26092844300440 OK ( 0.78 sec) sih_y.inp -96.26092844300447 OK ( 0.68 sec) tio.inp -349.24954119989440 OK ( 1.41 sec) tio_noheader.inp -349.24954119989440 OK ( 1.19 sec) H2O-MNDO-si.inp -351.41062850810079 OK ( 0.78 sec) H2O-MNDO-si-nc.inp -351.41062851273352 OK ( 0.83 sec) h2o_gks.inp -312.50238362395930 OK ( 0.80 sec) h2o_gks_p.inp -312.50255232278835 OK ( 2.47 sec) h2o_gks_e.inp -312.28506268669207 OK ( 2.03 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.99 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 1.46 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 1.39 sec) dimer_atprop.inp -697.08211512091975 OK ( 4.33 sec) h2o_vib.inp 1922.908914 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest (135 of 261) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-excl-R (146 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 19.86 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 23.55 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 23.24 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 17.88 sec) H2Om.inp -75.90112324269104 OK ( 8.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-epr-1 (142 of 261) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-3 (147 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021468 OK ( 4.19 sec) extrap-2.inp -34.29743946995571 OK ( 4.38 sec) extrap-3.inp -34.29743946992080 OK ( 6.12 sec) extrap-4.inp -23.96820620699225 OK ( 4.38 sec) extrap-5.inp -34.29743946992269 OK ( 6.42 sec) extrap-6.inp -34.29743970375856 OK ( 4.34 sec) extrap-7.inp -24.76638357918299 OK ( 5.29 sec) extrap-8.inp -34.29743792263023 OK ( 4.61 sec) extrap-9.inp -34.29743942804876 OK ( 5.26 sec) extrap-10.inp -34.29743946992107 OK ( 5.86 sec) extrap-1-far.inp -34.03789069166160 OK ( 4.72 sec) extrap-2-far.inp -34.03789067208663 OK ( 4.13 sec) extrap-3-far.inp -34.03789067213837 OK ( 5.31 sec) extrap-4-far.inp -34.03789067210323 OK ( 4.10 sec) extrap-5-far.inp -34.03789067213832 OK ( 5.38 sec) extrap-6-far.inp -34.03789055570331 OK ( 4.53 sec) extrap-7-far.inp -34.03789064672601 OK ( 4.05 sec) extrap-8-far.inp -34.03789067213754 OK ( 3.65 sec) extrap-9-far.inp -34.03789088339533 OK ( 4.80 sec) extrap-10-far.inp -34.03789067213843 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-md-extrap (138 of 261) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-excl-G (148 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.16 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.22 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.19 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.38 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 ( 0.77 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.57 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.38 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.31 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.39 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.44 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.18 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.23 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.37 sec) NaCl.inp -0.754271873807E+02 OK ( 0.60 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.61 sec) water_2_TS.inp -0.0007023080 OK ( 1.81 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.73 sec) argon.inp -0.0001787063 OK ( 1.76 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 1.51 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 1.05 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.10 sec) agpt.inp -0.292077327941E+01 OK ( 0.51 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.05 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-3 (144 of 261) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-2 (149 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223449 OK ( 7.10 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401865 OK ( 3.86 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312679 OK ( 3.85 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702212 OK ( 9.32 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245503953 OK ( 5.33 sec) Li-hybrid-MCY3.inp -7.46323602712930 OK ( 13.06 sec) Ne-hybrid-MCY3.inp -128.86159937475566 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-3 (145 of 261) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lrigpw (150 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.25 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.95 sec) nh3-meta-ref.inp - OK ( 0.33 sec) nh3-meta-ref2.inp - OK ( 0.11 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.01 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.01 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.12 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.93 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.87 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.94 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.02 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.35 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.41 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.49 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.47 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.38 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.29 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.20 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.24 sec) loop.inp -0.110975214201E+01 OK ( 0.35 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.15 sec) cycbut.inp 0.146699955633E+00 OK ( 0.21 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.38 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.42 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.30 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.38 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.43 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.83 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.63 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.24 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.20 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.23 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.02 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.03 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.45 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.40 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.77 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.95 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.84 sec) nh3-meta-walks_2r.inp 0.146633526521E-01 OK ( 0.91 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.41 sec) lewis.inp -25.423499443424973 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-4 (143 of 261) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lrigpw-2 (151 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.85 sec) C4H10-qmmm-gauss-1.inp -27.99615935897852 OK ( 1.74 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 2.06 sec) C4H10-qmmm-gauss-3.inp -16.28646466174850 OK ( 3.41 sec) C4H10-qmmm-gauss-4.inp -14.20640099563078 OK ( 3.56 sec) C4H10-qmmm-gauss-5.inp -14.20640099563048 OK ( 3.20 sec) C4H10-qmmm-gauss-6.inp -14.20640099562898 OK ( 2.90 sec) C4H10-qmmm-gauss-7.inp -14.93841856837046 OK ( 3.60 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 2.16 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 1.95 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 3.75 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 3.55 sec) sio2-qmmm-gauss-1.inp -487.25602648636436 OK ( 2.45 sec) sio2-qmmm-gauss-2.inp -487.31898448595268 OK ( 2.46 sec) sio2-qmmm-gauss-3.inp -488.02714102071309 OK ( 1.95 sec) constr.inp -28.2314151411 OK ( 5.97 sec) C4H10-qmmm-gauss-12.inp -14.20640099562921 OK ( 3.11 sec) constr_hb_mm.inp -30.72831524249985 OK ( 4.41 sec) constr_hb_qm.inp -30.55019251858400 OK ( 4.50 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-3 (147 of 261) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-3 (152 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285427 OK ( 5.45 sec) H2_tz2p_lri_diag.inp -1.05776908392606 OK ( 2.40 sec) H2_tz2p_lri_ot.inp -1.10263848159317 OK ( 2.54 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.45 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.42 sec) O2_debug_ints.inp - OK ( 2.63 sec) H2O_lri_stress.inp -17.14960221356045 OK ( 4.06 sec) H2O_lri_inv_autoselect.inp -17.14529622380701 OK ( 2.63 sec) H2O_lri_shg.inp -10.25090613732713 OK ( 2.86 sec) H2O_lri_molopt.inp -17.16069063158693 OK ( 5.93 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lrigpw (150 of 261) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-3 (153 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600786512115 OK ( 6.78 sec) 2H2O_dpa_2.inp -34.38595900683277 OK ( 6.56 sec) 2H2O_dpa_3.inp -34.38555796529068 OK ( 7.18 sec) 2H2O_dpa_4.inp -34.32111664484304 OK ( 6.16 sec) 2H2O_dpa_5.inp -34.38555806680228 OK ( 10.70 sec) 2H2O_dpa_6.inp -34.32111651887131 OK ( 9.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lrigpw-2 (151 of 261) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gw-cubic (154 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.33 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.18 sec) F_4.inp -23.517790822115 OK ( 0.12 sec) F_5.inp -23.437623684262 OK ( 0.10 sec) U.inp -25598.253318868814 OK ( 5.14 sec) Ru.inp -15.9518066199 OK ( 1.60 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.00 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.12 sec) atom_3.inp -0.462506882641 OK ( 0.08 sec) atom_4.inp -0.146531730136 OK ( 0.13 sec) atom_5.inp -0.462506882641 OK ( 0.11 sec) atom_c1.inp -0.460470116001 OK ( 0.08 sec) atom_c2.inp -0.348633649362 OK ( 0.10 sec) atom_c3.inp -0.460470116001 OK ( 0.07 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.03 sec) slater_1.inp -526.292493965898 OK ( 0.03 sec) slater_2.inp -24.243036046114 OK ( 0.22 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0614917898 OK ( 0.16 sec) slater_7.inp -2.8616551247 OK ( 0.65 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.23 sec) slater_10.inp -2.841058209720 OK ( 0.04 sec) Hg.inp -19601.624766751003 OK ( 2.57 sec) C.inp -37.799871796427 OK ( 0.22 sec) C_ADMM.inp -37.758721798836 OK ( 0.15 sec) C_tpss.inp -37.801438870459 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-2 (149 of 261) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-double-hybrid-1 (155 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/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 ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.15 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 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-2020-12-05_11-15-55/tests/Fist/regtest-excl-R (146 of 261) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-4 (156 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.12 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.12 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 ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.20 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.12 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-excl-G (148 of 261) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-3 (157 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346211243501 OK ( 11.10 sec) H2O_B2PLYP.inp -76.294872753304531 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-double-hybrid-1 (155 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-6-4 (158 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462372 OK ( 9.51 sec) H2O_ADMM_MP2.inp -17.098151921339497 OK ( 20.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-4 (156 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/LIBTEST (159 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615106 OK ( 2.06 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 2.72 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 2.85 sec) HeH-mixed-cdft-1.inp 509.054275708139 OK ( 1.00 sec) HeH-mixed-cdft-2.inp 509.054275708139 OK ( 0.99 sec) HeH-mixed-cdft-3.inp 544.950180203747 OK ( 0.98 sec) HeH-mixed-cdft-11.inp 616.641603573615 OK ( 0.89 sec) HeH-mixed-cdft-4.inp -2.432588089627033 OK ( 1.02 sec) HeH-mixed-cdft-5.inp -2.432588089627033 OK ( 1.17 sec) HeH-mixed-cdft-6.inp -2.438344396868294 OK ( 2.18 sec) HeH-mixed-cdft-7.inp -2.438344396867494 OK ( 2.78 sec) HeH-mixed-cdft-12.inp -2.84548287253482 OK ( 1.11 sec) HeH-mixed-cdft-8.inp 509.054275708139 OK ( 1.32 sec) HeH-mixed-cdft-9.inp -2.432588089627032 OK ( 1.84 sec) HeH-mixed-cdft-10.inp -2.438344396866872 OK ( 3.92 sec) HeH-mixed-cdft-13.inp -2.84548287253482 OK ( 1.11 sec) HeH-mixed-cdft-14.inp -2.432588089627032 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-3 (153 of 261) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-5-vib (160 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 9.21 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522825 OK ( 10.13 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 9.03 sec) CH4-BP-CAUCHY.inp -8.07859057522825 OK ( 9.66 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 9.43 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 6.25 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003720630 OK ( 6.23 sec) admm_dbcsr_thread_dist.inp -217.92580529126977 OK ( 15.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-3 (152 of 261) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-stress (161 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664187 OK ( 2.08 sec) c8_broy.inp -43.77621008751809 OK ( 2.93 sec) c8_broy_gop.inp -44.22132785400998 OK ( 5.49 sec) c8_broy_gapw.inp -41.31719460954778 OK ( 3.16 sec) c8_broy_gapw_gop.inp -41.82739236900814 OK ( 6.08 sec) Ne_nlcc_md.inp -70.15254024270236 OK ( 7.67 sec) c8_broy_elpa.inp -43.77621008751312 OK ( 2.62 sec) Ne_GAPW_nlcc_md.inp -70.17028025545511 OK ( 6.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-6-4 (158 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-1 (162 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.32 sec) wat_freq_norot.inp 1736.710173 OK ( 0.28 sec) wat_freq_freeze.inp -37.593284 OK ( 0.32 sec) wat_mode_sel.inp - OK ( 0.27 sec) wat_mode_sel_range.inp - OK ( 0.36 sec) wat_md_vib_init.inp 165.643771 OK ( 0.34 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.43 sec) N3dye_geoopt.inp 0.5616272352 OK ( 18.46 sec) N3dye_vib_bfgs.inp 1503.831603 OK ( 2.12 sec) N3dye_vib_bfgs2.inp 1721.151822 OK ( 0.96 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.99 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.94 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.45 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.96 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-5-vib (160 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-4 (163 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679320E+00 OK ( 19.24 sec) ch3.inp 2.83902801612E+01 OK ( 6.79 sec) ch4-admm.inp -7.10694505411E+00 OK ( 12.56 sec) h2o.inp 1.26297506406E+01 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-stress (161 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-2 (164 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.12 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.06 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.08 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.05 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.05 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.05 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.10 sec) c_27_MgB4.inp - OK ( 0.08 sec) c_27_MnP.inp - OK ( 0.04 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.08 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.09 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.09 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.05 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.05 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.18 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.06 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.08 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.05 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.05 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-3 (157 of 261) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-3 (165 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287985 OK ( 11.20 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287987 OK ( 11.41 sec) CH3-BP-NONE.inp -7.36784986947988 OK ( 11.53 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 12.48 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702656 OK ( 11.69 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348710 OK ( 17.47 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 14.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-admm-1 (162 of 261) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-5 (166 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-3 CO.inp -113.27555193628835 OK ( 3.88 sec) CO_xastpxhh.inp -103.60211898341093 OK ( 12.12 sec) CO_xastpval.inp -113.27555193676081 OK ( 2.51 sec) CO_xastpxhh_loclist.inp -89.94440214378508 OK ( 7.30 sec) CO_xes_core1homo0.inp -112.77416154443667 OK ( 5.06 sec) CO_xes_core0.5.inp -103.51266887220271 OK ( 10.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-3 (165 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-laplace-mp2 (167 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/LIBTEST test_01.inp - OK ( 4.71 sec) test_02.inp - OK ( 0.74 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.06 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 5.88 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.15 sec) test_cp_fm_gemm_02.inp - OK ( 0.21 sec) eig.inp - OK ( 0.07 sec) dbcsr_mm_blas.inp - OK ( 4.03 sec) dbcsr_multistack.inp - OK ( 1.02 sec) dbcsr_types.inp - OK ( 3.14 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 11.70 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 11.77 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 6.11 sec) dbcsr_blocks_04.inp 21304439095.777744 OK ( 3.90 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 5.58 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 8.97 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 8.78 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 9.03 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 8.91 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 8.40 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.54 sec) test_eri_mme_accuracy.inp - OK ( 0.78 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.88 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.65 sec) test_eri_mme_performance.inp - OK ( 1.57 sec) test_minimax.inp - OK ( 0.47 sec) test_shg_integrals_01.inp - OK ( 1.31 sec) test_shg_integrals_02.inp - OK ( 0.49 sec) grid_ref_backend_ortho.inp -21.04944231395038 OK ( 2.14 sec) grid_validate_ortho.inp -21.04944231395038 OK ( 2.01 sec) grid_ref_backend_nonortho.inp -18.04976254477386 OK ( 2.51 sec) grid_validate_nonortho.inp -18.04976254477386 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/LIBTEST (159 of 261) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-1 (168 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.14 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.15 sec) c_32_Ca33Ge.inp - OK ( 0.13 sec) c_32_Ca7Ge.inp - OK ( 0.20 sec) c_32_causterite.inp - OK ( 0.12 sec) c_32_cferrite.inp - OK ( 0.46 sec) c_32_Cr23C6.inp - OK ( 0.40 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.23 sec) c_32_fcc.inp - OK ( 0.10 sec) c_32_ferrite.inp - OK ( 0.11 sec) c_32_fluorite.inp - OK ( 0.16 sec) c_32_Ga4Ni3.inp - OK ( 0.19 sec) c_32_hausterite.inp - OK ( 0.10 sec) c_32_Heusler.inp - OK ( 0.27 sec) c_32_hferrite16.inp - OK ( 0.10 sec) c_32_hferrite54.inp - OK ( 0.12 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.16 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.20 sec) c_32_Pt3O4.inp - OK ( 0.07 sec) c_32_Sb2Tl7.inp - OK ( 0.09 sec) c_32_Si34.inp - OK ( 0.23 sec) c_32_Si46.inp - OK ( 0.17 sec) c_32_spinel.inp - OK ( 0.20 sec) c_32_UB12.inp - OK ( 0.19 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.07 sec) c_5_AlCl3.inp - OK ( 0.10 sec) c_5_AsCu3S4.inp - OK ( 0.08 sec) c_5_aSe.inp - OK ( 0.12 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.13 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.08 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.08 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.08 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.04 sec) c_5_P84.inp - OK ( 0.21 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.07 sec) c_7_cubane.inp - OK ( 0.08 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.12 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-4 (163 of 261) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rpa-cubic-scaling (169 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.12 sec) c_17_sCrFe.inp - OK ( 0.14 sec) c_17_SeTl.inp - OK ( 0.10 sec) c_17_Si2U3.inp - OK ( 0.09 sec) c_17_SiU3.inp - OK ( 0.09 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.09 sec) c_21_Mg2Ni.inp - OK ( 0.10 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.12 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.11 sec) c_23_KAgCN2.inp - OK ( 0.07 sec) c_24_aLa.inp - OK ( 0.09 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.06 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.05 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.09 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.12 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.11 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-2 (164 of 261) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-4-3 (170 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483174 OK ( 7.75 sec) RI_laplace_MP2_CH3.inp -7.261764758835333 OK ( 10.20 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493822 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-laplace-mp2 (167 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-2 (171 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.77 sec) HeH-cdft-newton-fd1.inp -2.432124886053430 OK ( 5.79 sec) HeH-cdft-md-newton-1-1.inp -2.438122049145022 OK ( 3.67 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478381 OK ( 4.60 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478594 OK ( 4.83 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302591 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-4-3 (170 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-3 (172 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.25 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.07 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.19 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.40 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.37 sec) ethene.inp 0.300193181240E-02 OK ( 0.61 sec) butane.inp 0.465913117368E-01 OK ( 1.27 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.67 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.31 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.42 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.32 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.24 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.20 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.29 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.19 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.20 sec) h2po4.inp -0.793833783008E+01 OK ( 0.56 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.48 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.51 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.78 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.14 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.09 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.10 sec) h2_parse.inp 0.0031286159 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-2 (171 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rtp-2 (173 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.04 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.04 sec) G_C2.inp - OK ( 0.04 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.04 sec) G_C3v.inp - OK ( 0.04 sec) G_C4h.inp - OK ( 0.06 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.04 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.07 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.04 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.04 sec) G_D2d.inp - OK ( 0.03 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.03 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.10 sec) G_D3.inp - OK ( 0.04 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 ( 0.05 sec) G_D5h.inp - OK ( 0.07 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.03 sec) G_D6h.inp - OK ( 0.10 sec) G_D6.inp - OK ( 0.05 sec) G_D7d.inp - OK ( 0.03 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 ( 0.08 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.05 sec) G_I.inp - OK ( 0.12 sec) G_Kh.inp - OK ( 0.03 sec) G_Oh.inp - OK ( 0.03 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.03 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.10 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-5 (166 of 261) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-6-3 (174 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 31.79 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 30.68 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 39.45 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 24.60 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 39.78 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005368721 OK ( 29.80 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644235725 OK ( 29.82 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 46.11 sec) G0W0_OH_PBE.inp 11.80 OK ( 27.13 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 30.95 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 27.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gw-cubic (154 of 261) done in 385.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-15 (175 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.94 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.18 sec) H+.inp 0.016349647995117 OK ( 0.70 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.68 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.09 sec) multipole_charge.inp -15.287642442896628 OK ( 0.14 sec) multipole_charge_check.inp -15.287641646632421 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 ( 0.06 sec) multipole_zero.inp 0.113890035603410 OK ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.87 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.94 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.07 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 1.83 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.56 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.52 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.38 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.54 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.15 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.98 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-3 (172 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-2 (176 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137085680 OK ( 5.74 sec) si8_lsd_broy_wc_list.inp 992.1693046138 OK ( 6.09 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824207 OK ( 5.60 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.87 sec) c8_kerker.inp -44.11857062837743 OK ( 1.75 sec) c8_pmix.inp -43.56688833744249 OK ( 1.87 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-6-3 (174 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-2 (177 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.05 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.05 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.34 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.09 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.06 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.05 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.16 sec) c_14_ST12.inp - OK ( 0.11 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.07 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.05 sec) c_17_AsCuSiZr.inp - OK ( 0.07 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.21 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.05 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.06 sec) c_17_bU.inp - OK ( 0.07 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.08 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.10 sec) c_17_In.inp - OK ( 0.05 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.12 sec) c_17_MoB.inp - OK ( 0.10 sec) c_17_MoSi2.inp - OK ( 0.07 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.12 sec) c_17_PPr4.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sym-1 (168 of 261) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-4-2 (178 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 2.27 sec) HeH-cdft-newton-fd1backward.inp -2.80099283403642 OK ( 1.90 sec) HeH-cdft-newton-fd2.inp -2.71319717180149 OK ( 2.17 sec) HeH-cdft-newton-fd1central.inp -2.76357446719476 OK ( 2.30 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852799886660 OK ( 5.04 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516549 OK ( 1.68 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811926512 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-4-2 (178 of 261) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-nonscc (179 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581155 OK ( 3.73 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728387 OK ( 5.94 sec) CH3-hybrid-handh-lsd.inp -39.50416074421457 OK ( 6.46 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535651 OK ( 6.32 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303303 OK ( 6.35 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 3.55 sec) NE-hybrid-HSE06-lda.inp -128.80112152310460 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-2 (176 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-2 (180 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.60 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.55 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.57 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 2.71 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 2.85 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.69 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 2.08 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 3.08 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 2.06 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 3.32 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.27 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.00 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 4.08 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 2.71 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469264 OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rtp-2 (173 of 261) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-4 (181 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.25 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.34 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.26 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.32 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.29 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.37 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.29 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.24 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452924E-02 OK ( 4.71 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.41 sec) mtd_test0_cuthill.inp -0.876148634889E-02 OK ( 4.54 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 4.92 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-15 (175 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-5 (182 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 1.82 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 3.43 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.63 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.78 sec) ace_ala_nme_pm6_04.inp -67.527160019356643 OK ( 16.73 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 11.88 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 11.93 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 2.16 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.38 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.32 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.54 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.54 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.72 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 1.96 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 1.93 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-2 (177 of 261) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-shell-pol (183 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.04 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 5.98 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 5.25 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 13.91 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 15.22 sec) o2-gapw-uks-4.inp 0.766313E+03 OK ( 14.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-5 (182 of 261) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-stress (184 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-4 4ring1.inp -596.99320519285129 OK ( 5.39 sec) 4ring2.inp -596.99253755888935 OK ( 5.54 sec) 5ring1.inp -747.21035426294532 OK ( 5.90 sec) 5ring2.inp -747.21035426294532 OK ( 5.44 sec) 5ring3.inp -747.20965558443902 OK ( 5.88 sec) 6ring1.inp -896.90110401255401 OK ( 5.75 sec) 6ring2.inp -896.90118006226976 OK ( 5.05 sec) 6ring3.inp -896.90058084917450 OK ( 5.71 sec) 6ring4.inp -896.90057395780821 OK ( 6.28 sec) 6ring5.inp -896.90289382793458 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-4 (181 of 261) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hirshfeld (185 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.16 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.43 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.50 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.32 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.28 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.36 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.38 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.34 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.51 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.37 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.57 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.32 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.36 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.48 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.66 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.66 sec) sod.inp 0.119421504330E+02 OK ( 0.19 sec) sod2.inp 0.119421504330E+02 OK ( 0.22 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.09 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.03 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.73 sec) H2O-ST_debug.inp 0.000001978361 OK ( 2.39 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.80 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.81 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.85 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.26 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-2 (180 of 261) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-image (186 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.80 sec) ch2o-2.inp -5.82159061359820 OK ( 1.58 sec) ch2o-3.inp -5.81373413468792 OK ( 1.63 sec) ch2o-r.inp -5.81373413468792 OK ( 1.47 sec) h2-1.inp -0.70875565358819 OK ( 0.32 sec) h2-2.inp -0.70875565358819 OK ( 0.40 sec) h2-3.inp -0.70875565358819 OK ( 0.38 sec) h2-4.inp -0.71042952969308 OK ( 0.45 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.79 sec) h2o-32_2.inp -131.07999691054360 OK ( 2.04 sec) h2o-32_3.inp -131.07520911566399 OK ( 1.20 sec) h2o-32_4.inp -131.07520911521169 OK ( 4.58 sec) MoS.inp -2.99616182900092 OK ( 1.44 sec) n2.inp -4.86560729572791 OK ( 4.04 sec) s2.inp -4.83731808711857 OK ( 1.59 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.87 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.28 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 2.22 sec) co2_1.inp -8.55586246566686 OK ( 1.22 sec) co2_2.inp -8.55586246566686 OK ( 1.02 sec) co2_3.inp -8.55586246566686 OK ( 1.33 sec) si_kp1.inp -10.06358203475392 OK ( 1.68 sec) si_kp2.inp - OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/DFTB/regtest-nonscc (179 of 261) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-4 (187 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846595321 OK ( 20.02 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828299108 OK ( 19.25 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269155 OK ( 6.82 sec) Cubic_RPA_CH3.inp -7.414901056475402 OK ( 20.47 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386951070 OK ( 21.77 sec) RPA_kpoints_H2O.inp -17.384612021186165 OK ( 44.68 sec) RPA_kpoints_H2O_batched.inp -17.384612021219006 OK ( 87.61 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519147 OK ( 25.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rpa-cubic-scaling (169 of 261) done in 267.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-meta (188 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429570427 OK ( 16.36 sec) input_shell.inp -178.836492433117257 OK ( 15.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-shell-pol (183 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-2 (189 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976302 OK ( 3.09 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 3.55 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 3.85 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 4.40 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-image (186 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-refine-2 (190 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260891 OK ( 2.06 sec) 2gly_IT-NEB-CV.inp -1.78745287535929 OK ( 3.08 sec) 2gly_IT-NEB-CV-res.inp -1.79824935484576 OK ( 1.25 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294842165 OK ( 4.88 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84448558902085 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-4 (187 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-2-1 (191 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494824 OK ( 19.34 sec) H2O-02.inp -17.157097357546629 OK ( 11.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-2 (189 of 261) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-vdw-corr-1 (192 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 21.92 sec) acid_water_meta.inp -79.84585655596932 OK ( 11.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-meta (188 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/DFTB/regtest (193 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316820E-02 OK ( 3.18 sec) LiH-stress-lda-uks.inp -5.41331233594E-02 OK ( 6.42 sec) LiH-stress-pbe-rks.inp 3.10592428843E-01 OK ( 5.36 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 9.86 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 3.09 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 18.46 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490020E-01 OK ( 9.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-stress (184 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/xTB/regtest (194 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 4.82 sec) H2-vib_tc.inp -5.75138548 OK ( 6.31 sec) H2O-2.inp -17.14619644944921 OK ( 4.08 sec) H2O-3.inp -17.14553123442888 OK ( 3.14 sec) H2O-4.inp -17.14677584577017 OK ( 3.15 sec) ZrO.inp -62.20520122490170 OK ( 2.25 sec) Ar-12.inp -21.04251999575883 OK ( 1.94 sec) Ar-13.inp -21.12624107439686 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-2-1 (191 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-9 (195 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 1.79 sec) htest_2.inp -17.14603641519601 OK ( 1.77 sec) htest_3.inp -17.14603641519601 OK ( 1.99 sec) htest_4.inp -17.14603641519601 OK ( 1.79 sec) htest_5.inp -17.14603641519601 OK ( 2.00 sec) htest_6.inp -17.14603641519601 OK ( 2.15 sec) htest_7.inp -17.13771713041176 OK ( 1.96 sec) htest_8.inp -17.13771713041178 OK ( 1.83 sec) htest_9.inp -17.13771713041175 OK ( 2.05 sec) hlsd_1.inp -16.81101156813314 OK ( 3.59 sec) hlsd_2.inp -16.81101156813314 OK ( 4.52 sec) hlsd_3.inp -16.81101156813314 OK ( 3.30 sec) hlsd_4.inp -16.81101156813314 OK ( 2.94 sec) hlsd_5.inp -16.81101156813314 OK ( 2.78 sec) hlsd_6.inp -16.80070757658132 OK ( 2.72 sec) hlsd_7.inp -16.80070757658132 OK ( 2.81 sec) hlsd_8.inp -16.80070757658131 OK ( 3.17 sec) hlsd_9.inp -16.80070757658131 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hirshfeld (185 of 261) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-gapw (196 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113772 OK ( 7.53 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.23 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.68 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.67 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.16 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.29 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.72 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.81 sec) dftd3src1.inp -0.02610167828267 OK ( 7.56 sec) dftd3src2.inp -0.01190472610032 OK ( 10.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dft-vdw-corr-1 (192 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-4-1 (197 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730750 OK ( 4.02 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 3.31 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 9.37 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-gapw (196 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-4 (198 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 1.33 sec) wdim_nonscc.inp -4.10498450145550 OK ( 1.01 sec) wdimmc_scc.inp -4.07060757309577 OK ( 1.16 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 1.10 sec) epc_1.inp -4.07357205844602 OK ( 1.09 sec) epc_2.inp -4.07355023693330 OK ( 0.99 sec) epc_3.inp -4.10500910796087 OK ( 1.08 sec) epc_4.inp -4.07358020377115 OK ( 1.27 sec) fdeb_1.inp - OK ( 4.03 sec) fdeb_2.inp - OK ( 4.23 sec) fdeb_3.inp - OK ( 4.62 sec) fdeb_4.inp - OK ( 4.63 sec) fdeb_5.inp - OK ( 4.09 sec) fdeb_6.inp - OK ( 4.63 sec) fdeb_7.inp - OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/DFTB/regtest (193 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/TMC/regtest (199 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566767 OK ( 17.07 sec) C2H4_GRRM.inp -13.92453880694721 OK ( 2.99 sec) h2o_GRRM.inp 1465.664690 OK ( 4.09 sec) C2H4_frozen_GRRM.inp -13.92453880694721 OK ( 2.94 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.81 sec) C2H4_SCINE.inp -13.13721155240738 OK ( 2.89 sec) h2o_SCINE.inp 1465.664690 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gpw-9 (195 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-1 (200 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.01 sec) HeH-cdft-secant.inp -2.43380161367021 OK ( 2.70 sec) HeH-cdft-broyden-bt1.inp -2.43247404298246 OK ( 3.84 sec) HeH-cdft-broyden-bt2.inp -2.43226496743155 OK ( 3.88 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270793863663 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-4-1 (197 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-chi-1 (201 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 1.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 1.25 sec) wdimmc_scc.inp -5.76659939309740 OK ( 1.30 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 1.02 sec) epc_1.inp -5.77019903377017 OK ( 1.23 sec) epc_2.inp -5.77017237051011 OK ( 0.84 sec) epc_3.inp -5.77019903377017 OK ( 1.19 sec) epc_4.inp -5.77021119370205 OK ( 1.32 sec) fdeb_1.inp - OK ( 4.35 sec) fdeb_2.inp - OK ( 5.04 sec) fdeb_3.inp - OK ( 3.91 sec) fdeb_4.inp - OK ( 4.75 sec) fdeb_5.inp - OK ( 3.82 sec) fdeb_6.inp - OK ( 5.42 sec) fdeb_7.inp - OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/xTB/regtest (194 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-14 (202 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.08 sec) TMC_prot_reorder.inp 4.7761910846989641 OK ( 0.56 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.19 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.12 sec) TMC_NPT.inp 4.4183527090890635 OK ( 0.23 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 0.53 sec) TMC_NPT_2pot_2.inp 4.7658426157334608 OK ( 0.59 sec) TMC_NPT_2pot_PT.inp 4.7855708318741712 OK ( 0.25 sec) TMC_sub_box.inp - OK ( 0.46 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.07 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/TMC/regtest (199 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-10 (203 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.13 sec) crys_per_qmmm_anal.inp -0.03306937253977 OK ( 2.22 sec) crys_per_qmmm_spln.inp -0.03306936689271 OK ( 2.33 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.56 sec) acn-qmmm-re.inp -14.78512402427967 OK ( 2.92 sec) acn-conn-1.inp -291.98859224773531 OK ( 11.65 sec) wat_nacl.inp -16.691503876245207 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-4 (198 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-refine (204 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 3.77 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 3.85 sec) h2o_ot_lwdn_1.inp -17.09607220197872 OK ( 5.12 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601363 OK ( 4.14 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 4.54 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 4.35 sec) o2_ot_lwdn_1.inp -31.70373819277472 OK ( 4.97 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 5.09 sec) h2o_ot_precond_2.inp -15.99989407904097 OK ( 1.46 sec) h2o_ot_precond_3.inp -15.99989407904096 OK ( 1.53 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 1.37 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 1.42 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 1.37 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 1.47 sec) h2o_ot_precond_10.inp -16.03148125390916 OK ( 1.42 sec) h2o_ot_precond_11.inp -16.03148125390917 OK ( 1.54 sec) no_ot_precond_2.inp -24.42342773822944 OK ( 4.66 sec) no_ot_precond_3.inp -24.42342773822943 OK ( 4.88 sec) no_ot_precond_5.inp -24.52785846600652 OK ( 4.37 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 4.47 sec) no_ot_precond_7.inp -24.50843741735983 OK ( 4.71 sec) no_ot_precond_8.inp -24.50843741735983 OK ( 4.46 sec) no_ot_precond_10.inp -24.51330398781547 OK ( 4.54 sec) no_ot_precond_11.inp -24.51330398781547 OK ( 4.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-refine-2 (190 of 261) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-1 (205 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.16 sec) pot_input.inp 0.427871243040E-01 OK ( 0.32 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.36 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.32 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.41 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.30 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.28 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.42 sec) gmax.inp -0.108299222629E+01 OK ( 0.35 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.69 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.92 sec) argon.inp -0.211229963864E+00 OK ( 0.59 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.54 sec) water_1.inp 0.374760458659E-02 OK ( 1.43 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.39 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.42 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.47 sec) water_2.inp 0.268336530288E-02 OK ( 1.29 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-1-1 (200 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/SE/regtest_2 (206 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 6.11 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 6.36 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 14.81 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 16.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-chi-1 (201 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-1 (207 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.72 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.80 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.67 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.85 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.70 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.808816509404E+00 OK ( 2.17 sec) imp_test_11.inp 0.804574647188983 OK ( 0.03 sec) imp_test_12.inp 0.804574647188983 OK ( 0.05 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.07 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.33 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.23 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.30 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.35 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.24 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.30 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.27 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.36 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-14 (202 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-2 (208 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.12 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 ( 0.11 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.19 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.97 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.86 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.85 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.88 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.29 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.11 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.21 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.19 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.59 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.67 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-10 (203 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-2-erf (209 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235006953 OK ( 6.98 sec) Li.inp -7.442887463667542 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mp2-1 (207 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-md-lgvregion (210 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668600 OK ( 2.68 sec) water-cdft-1.inp 7.980507208154 OK ( 1.58 sec) water-cdft-2.inp 7.980507208154 OK ( 1.62 sec) water-cdft-3.inp 7.980507208154 OK ( 1.60 sec) water-cdft-4.inp 7.980507208154 OK ( 1.64 sec) water-cdft-5.inp 7.980507208154 OK ( 1.68 sec) water-cdft-6.inp 7.980507208154 OK ( 1.73 sec) water-cdft-9.inp 9.993315307080 OK ( 6.86 sec) water-cdft-7.inp 7.895327942825 OK ( 1.72 sec) water-cdft-8.inp 7.980463707323 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-1 (205 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-2-swave (211 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 2.35 sec) NO2-ROKS.inp -203.77833570926830 OK ( 5.43 sec) C-levelshift.inp -37.44694658478144 OK ( 2.35 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.16 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-gapw-2 (208 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-8 (212 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 4.18 sec) h2o_ot_refine_2.inp -17.09533893327908 OK ( 4.25 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 4.40 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 4.04 sec) o2_ot_refine_1.inp -31.50322326962602 OK ( 6.09 sec) o2_ot_refine_2.inp -31.29867256671335 OK ( 6.00 sec) o2_ot_refine_diis_1.inp -31.68975974949758 OK ( 5.96 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 6.16 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 5.19 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 5.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-refine (204 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-2 (213 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 2.94 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 2.96 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 2.48 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 3.11 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.68 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 3.24 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 2.22 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 3.26 sec) Si_tersoff_qmmm.inp -3418.06809308961238 OK ( 15.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/SE/regtest_2 (206 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-eda (214 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.11 sec) G87_2.inp -0.145433971013E+01 OK ( 2.24 sec) G96.inp -0.136974966200E+01 OK ( 2.46 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.11 sec) water.inp -0.217671791223E-04 OK ( 1.26 sec) water_vel.inp 0.326955141887E-03 OK ( 1.31 sec) water_2.inp 0.210987116850E-02 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-8 (212 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-gauss (215 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053308 OK ( 22.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-eda (214 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-3 (216 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030236 OK ( 5.70 sec) langevin_regions-2.inp -34.29678091855058 OK ( 5.78 sec) langevin_regions-3.inp -34.28350497030361 OK ( 5.13 sec) langevin_regions-4.inp -34.28727330165428 OK ( 5.42 sec) langevin_regions-5.inp -34.36743843099326 OK ( 7.40 sec) langevin_regions-6.inp -34.36335813031022 OK ( 7.28 sec) langevin_regions-7.inp -34.37404120268154 OK ( 7.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-md-lgvregion (210 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-epr-2 (217 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 1.19 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 1.33 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 1.45 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 1.40 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 1.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 1.36 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 1.21 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125532 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164519 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554816 OK ( 1.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093018 OK ( 1.16 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138501 OK ( 1.68 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773296 OK ( 2.98 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146001 OK ( 2.67 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 2.94 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-2-erf (209 of 261) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-1-vib (218 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 1.06 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 1.41 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744068 OK ( 1.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 1.22 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 1.27 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301399 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 1.33 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 1.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 1.36 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 1.34 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616843 OK ( 1.30 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 1.71 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799045 OK ( 6.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-2-swave (211 of 261) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-all-electron (219 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 2.20 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.93 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.92 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.01 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.08 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.19 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.08 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.19 sec) HeH-cdft-5.inp 0.1451730892926 OK ( 1.22 sec) HeH-cdft-6.inp 0.1451730892933 OK ( 1.28 sec) HeH-cdft-7.inp 0.1451730892928 OK ( 1.31 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.93 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-2 (213 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-1 (220 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.19 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.31 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-all-electron (219 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FARMING/regtest-1 (221 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088585 OK ( 3.59 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104167 OK ( 3.28 sec) H2O-hybrid-pbe0.inp -76.31995335312675 OK ( 3.56 sec) H2O-hybrid-b3lyp.inp -76.37338940401860 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hybrid-1 (220 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/TMC/regtest_ana_post_proc (222 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880781 OK ( 4.94 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.85 sec) wfn_ex3.inp -636.12635356502608 OK ( 5.42 sec) wfn_ex4.inp -636.12635359100420 OK ( 5.59 sec) H2O-4.inp -636.04298707893008 OK ( 7.36 sec) LiH.inp 1.04528094398E+01 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-3 (216 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FE/regtest-1 (223 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 19.34 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 6.99 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 10.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-epr-2 (217 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-9 (224 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.03 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.07 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.02 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.02 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.02 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.08 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.05 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.02 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.03 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.03 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.02 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.04 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.02 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.03 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.02 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.03 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.02 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.05 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-gauss (215 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-refine-3 (225 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 4.06 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 4.24 sec) vib-mixed.inp 2160.693948 OK ( 8.00 sec) dip-mixed.inp -17.248506334912982 OK ( 5.41 sec) vib-int-mixed.inp 2284.489403 OK ( 16.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-1-vib (218 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-11 (226 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.32 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.15 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.06 sec) TMC_ana_dip_cl.inp - OK ( 0.05 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.05 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.10 sec) TMC_ana_extend_trajectory.inp - OK ( 0.40 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/TMC/regtest_ana_post_proc (222 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-as (227 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.66 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.82 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FE/regtest-1 (223 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rtp-1 (228 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.83 sec) farming-2.inp - OK ( 1.81 sec) farming-3.inp - OK ( 0.78 sec) farming-4.inp - OK ( 1.84 sec) farming-5.inp - OK ( 1.86 sec) farming-6.inp - OK ( 0.72 sec) farming-7.inp - OK ( 1.28 sec) farming-8.inp - OK ( 1.34 sec) farming-9.inp - OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FARMING/regtest-1 (221 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-13 (229 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 3.74 sec) be.inp -14.49107600944470 OK ( 5.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-as (227 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-3 (230 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.79 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.68 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.62 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.46 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.60 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.42 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.59 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-9 (224 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-2 (231 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 3.36 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 2.27 sec) H2-rtp.inp -0.90223968349592 OK ( 2.79 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.38 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.40 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-rtp-1 (228 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-3-1 (232 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 4.05 sec) check_ex_14.inp 0.005020140884419 OK ( 0.09 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.03 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.02 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-13 (229 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mom-1 (233 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.73 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.53 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.55 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.44 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-11 (226 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-1 (234 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 0.81 sec) 2gly_DIIS-NEB.inp -2.62726002521103 OK ( 0.74 sec) 2gly_DIIS-SD-NEB.inp -0.92697352468452 OK ( 0.57 sec) 2gly_DIIS-SD-2.inp -1.06490775486849 OK ( 0.94 sec) 2gly_DIIS-DNEB.inp -1.91989337360664 OK ( 0.81 sec) 2gly_DIIS-SM.inp 1.75820641299316 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-2 (231 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-3 (235 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 11.01 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.82 sec) no-gapw-nics.inp 0.165144E+05 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-3 (230 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/optimize_input/regtest-1 (236 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775034 OK ( 0.97 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 1.05 sec) 2gly_EB-NEB.inp 49.32408422891158 OK ( 0.88 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-1 (234 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-spin-spin-1 (237 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.81 sec) HeH-cdft-state-1.inp 0.048406444572 OK ( 2.34 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.79 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573387 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-cdft-3-1 (232 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-properties/resp (238 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.38 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.68 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/optimize_input/regtest-1 (236 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-2 (239 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 3.97 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 3.96 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232898 OK ( 5.33 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232891 OK ( 5.26 sec) h2o_ot_refine_3.inp -17.08884672065215 OK ( 4.46 sec) h2o_ot_refine_4.inp -17.11857283464190 OK ( 3.77 sec) o2_ot_refine_3.inp -31.60858514413054 OK ( 5.06 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 5.10 sec) h2o_ot_precond_1.inp -16.05766867329451 OK ( 1.36 sec) h2o_ot_precond_2.inp -16.06790080254982 OK ( 1.56 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 1.50 sec) h2o_ot_precond_4.inp -15.85782186391539 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ot-refine-3 (225 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-1 (240 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153418 OK ( 1.48 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 1.20 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 1.31 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 1.41 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-pao-3 (235 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-field (241 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-field efield.inp - OK ( 0.37 sec) dfield.inp - OK ( 0.39 sec) efield_md.inp 0.374760458659E-02 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-field (241 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FE/regtest-3 (242 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.61 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nmr-2 (239 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-optbas (243 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 1.06 sec) H-0.inp -0.319258384771667 OK ( 0.38 sec) H2-0.inp -0.993280881213762 OK ( 0.70 sec) H2.inp -0.037305167769230 OK ( 0.16 sec) H2O-MNDO.inp -12.913048351744976 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SE/regtest-3-1 (240 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-linearscaling (244 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.76 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FE/regtest-3 (242 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SWARM/regtest-glbopt-1 (245 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 3.39 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 3.31 sec) h2o_pbe_mom_s2.inp -16.85959056543658 OK ( 3.54 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 3.16 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 4.53 sec) h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 5.52 sec) h2o_pbe_mom_t3.inp -16.82720533371029 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-mom-1 (233 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/TAMC/regtest (246 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 3.42 sec) ch4-gapw-issc-2.inp 0.1124131341943618E+01 OK ( 4.83 sec) no-gapw-issc-1.inp 0.2411285287584155E+03 OK ( 5.74 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.12 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 3.49 sec) he-polar-1.inp 0.136258E+02 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-spin-spin-1 (237 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS (247 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 5.50 sec) CH3OH_periodic.inp 2.456029 OK ( 5.79 sec) graphite.inp -1.073313 OK ( 1.90 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 5.67 sec) graphite_REPEAT.inp 0.006058 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-properties/resp (238 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-3 (248 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.26 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.20 sec) LJ10_mincrawl_1.inp -0.28422178E-01 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/SWARM/regtest-glbopt-1 (245 of 261) done in 10.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845309 OK ( 4.56 sec) opt-1.inp -.46916008E+03 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-optbas (243 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lsroks (249 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-lrigpw (250 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS C.inp -5.33863059845551 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS (247 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FE/regtest-2 (251 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.51 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NEB/regtest-3 (248 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-fftw (252 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097085 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QMMM/QS/regtest-lrigpw (250 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-libxc (253 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/FE/regtest-2 (251 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sto (254 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983240 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-fftw (252 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-laplace-mp2-cubic (255 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/TAMC/regtest dimer.inp -31.336010765902913 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/TAMC/regtest (246 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-4 (256 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 3.10 sec) w3-filter.inp -51.14051793253750 OK ( 6.25 sec) w3-filter-2.inp -78.30555080313488 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-linearscaling (244 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-trustr (257 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lsroks O2.inp -31.43642997434298 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-lsroks (249 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nlmo (258 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/ATOM/regtest-libxc (253 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-ri (259 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sto H2O_t1.inp -75.65968909943281 OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-sto (254 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-gal19 (260 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171459 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/Fist/regtest-gal19 (260 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NNP/regtest-1 (261 of 261) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 16.06 sec) Si-nlmos.inp 118.5296581662 OK ( 12.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-nlmo (258 of 261) done in 34.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 2.75 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.21 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 3.51 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 3.09 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/NNP/regtest-1 (261 of 261) done in 25.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910473 OK ( 1.39 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910473 OK ( 1.81 sec) H2O-dft-ls-PROOT3.inp -17.031737715858107 OK ( 1.58 sec) H2O-dft-ls-PROOT4.inp -17.031737702676054 OK ( 1.34 sec) H2O-dft-ls-PROOT5.inp -17.031737600350329 OK ( 1.61 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 1.49 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 1.44 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 1.51 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154274 OK ( 1.25 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160790 OK ( 1.14 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910473 OK ( 1.19 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910473 OK ( 1.05 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 1.17 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 1.16 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154338 OK ( 1.01 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154352 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-dm-ls-scf-4 (256 of 261) done in 56.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782828 OK ( 8.77 sec) FHchain-dogleg.inp -99.282984855903976 OK ( 27.65 sec) water-ionic-md-cauchy.inp -33.942337065603468 OK ( 5.21 sec) ice-block-diag-trustr.inp -137.557304501038288 OK ( 13.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-almo-trustr (257 of 261) done in 64.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719752 OK ( 23.86 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943485 OK ( 20.69 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943474 OK ( 17.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-ri-laplace-mp2-cubic (255 of 261) done in 70.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359153 OK ( 38.78 sec) H2O-hfx-identity.inp -75.70775582870915 OK ( 29.36 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303462945 OK ( 20.29 sec) H2O-hybrid-b3lyp.inp -76.15358900494003 OK ( 24.89 sec) CH-hfx-ri-mo.inp -37.91967383840004 OK ( 7.83 sec) CH-hfx-ri-rho.inp -38.26006228356430 OK ( 28.27 sec) CH3-ADMM.inp -7.36918928538459 OK ( 11.80 sec) CH3-hfx-converged.inp -7.21317273068289 OK ( 36.52 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949209468 OK ( 25.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/tests/QS/regtest-hfx-ri (259 of 261) done in 239.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-12-05_11-15-55 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=185.57, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=38.044500000000006, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=29.28299999999997, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=20.485, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=14.02, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.24, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3386 Total number of tests 3386 GREPME 0 0 3386 0 3386 X Summary: correct: 3386 / 3386; 74min Status: OK -------------------------------------------------------------------------- Regtest took 4437.00 seconds. -------------------------------------------------------------------------- Sat Dec 5 12:29:51 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-12-05 12:29:51+00:00