StartDate: 2020-09-19 21:58:11+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: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay Trying to pull image cp2k-toolchain-cuda-pascal... success :-) Trying to pull image cp2k-cuda-pascal... success :-) #################### Running Image cp2k-cuda-pascal #################### ========== Fetching Git Commit ========== CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay ========== Cleaning Build Cache ========== Discovering programs ... rm -rf /workspace/cp2k/obj/precommit rm -rf /workspace/cp2k/obj/prettified rm -rf /workspace/cp2k/obj/doxified rm -rf /workspace/cp2k/regtesting/local/ssmp/TEST-* rm -rf /workspace/cp2k/regtesting/local/ssmp/LAST-* rm -rf /workspace/cp2k/exe /workspace/cp2k/obj /workspace/cp2k/lib /workspace/cp2k/regtesting ========== 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 19 Sep 2020 10:10:59 PM UTC configuration: local_cuda-psmp regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59 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: 4ce1476d1f83614fefa1252d0f999b9c8796171b 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: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: grid: Check floating point exceptions in grid_collocate_replay --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 362338 362338 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__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-0.9.12/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-1.15.1/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-0.9.12/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-1.15.1/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-0.9.12/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.12/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-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/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 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 9.3.0-10ubuntu2) 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 9.3.0-10ubuntu2) 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 3.8.2 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc17 (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-2020-09-19_22-10-59/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 (0x00007ffec82c6000) libcusolver.so.10 => /usr/local/cuda/lib64/libcusolver.so.10 (0x00007f26b6026000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f26b5b11000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f26b5ac1000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f26b57f8000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f26b57bc000) libdl.so.2 => /usr/lib/x86_64-linux-gnu/libdl.so.2 (0x00007f26b57b0000) libpthread.so.0 => /usr/lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f26b578d000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.12/lib/libspfft.so.0 (0x00007f26b34be000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f26b3299000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f26b328f000) libmpich.so.12 => /usr/lib/x86_64-linux-gnu/libmpich.so.12 (0x00007f26b2f40000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_scalapack_lp64.so (0x00007f26b2638000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_gf_lp64.so (0x00007f26b1ac8000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.so (0x00007f26b052f000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.so (0x00007f26ac258000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x00007f26ac016000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f26abd52000) libm.so.6 => /usr/lib/x86_64-linux-gnu/libm.so.6 (0x00007f26abc03000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f26aba22000) libcudart.so.11.0 => /usr/local/cuda/lib64/libcudart.so.11.0 (0x00007f26ab7a4000) libnvrtc.so.11.0 => /usr/local/cuda/lib64/libnvrtc.so.11.0 (0x00007f26a9fb7000) libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f26a8b04000) libcufft.so.10 => /usr/local/cuda/lib64/libcufft.so.10 (0x00007f269ec40000) libcublas.so.11 => /usr/local/cuda/lib64/libcublas.so.11 (0x00007f2698df0000) libmpichfort.so.12 => /usr/lib/x86_64-linux-gnu/libmpichfort.so.12 (0x00007f2698d6f000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f2698d2d000) libgcc_s.so.1 => /usr/lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f2698d10000) libc.so.6 => /usr/lib/x86_64-linux-gnu/libc.so.6 (0x00007f2698b1e000) /lib64/ld-linux-x86-64.so.2 (0x00007f26dc270000) librt.so.1 => /usr/lib/x86_64-linux-gnu/librt.so.1 (0x00007f2698b13000) libz.so.1 => /usr/lib/x86_64-linux-gnu/libz.so.1 (0x00007f2698af7000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f2698aad000) libcublasLt.so.11 => /usr/local/cuda/lib64/libcublasLt.so.11 (0x00007f268d91c000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack acc pw_cuda xsmm dbcsr_acc spglib mkl sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/test/UNIT/parallel_rng_types_unittest (1 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/UNIT/parallel_rng_types_unittest (1 of 259) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/test/UNIT/libcp2k_unittest (2 of 259) Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/test/UNIT/grid_collocate_unittest (3 of 259) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-corr_dipm (4 of 259) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-gapw (5 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/UNIT/grid_collocate_unittest (3 of 259) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rs-dhft (6 of 259) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sos-mp2-lr (7 of 259) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rpa-lr (8 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/UNIT/libcp2k_unittest (2 of 259) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-lr (9 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.85 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 10.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-corr_dipm (4 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-xastdp (10 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144168 OK ( 11.45 sec) H2O-srLDAlrMP2.inp -14.953293495364390 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rs-dhft (6 of 259) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-negf (11 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660483 OK ( 29.95 sec) H2O-sos-mp2-lr.inp -16.861066997406564 OK ( 12.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sos-mp2-lr (7 of 259) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-negf-fft (12 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261821 OK ( 6.79 sec) H2O-mp2-gpw-lr.inp -16.964068900722367 OK ( 7.78 sec) H2O-ri-mp2-lr.inp -16.861821881784433 OK ( 9.19 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031792 OK ( 20.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-lr (9 of 259) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-rpa-axk (13 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-negf li_chain.inp - OK ( 45.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-negf (11 of 259) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-rpa-rse (14 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774936 OK ( 10.73 sec) Cubic_RPA_RSE_H2.inp -1.174785704119250 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-rpa-rse (14 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-hirshfeld-2 (15 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 50.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-negf-fft (12 of 259) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-hirshfeld (16 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621200 OK ( 10.75 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017381 OK ( 14.16 sec) H2O-rpa-axk-lr.inp -16.840956522838930 OK ( 18.87 sec) H2O-rpa-cubic-lr.inp -16.867724875642473 OK ( 26.05 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752497 OK ( 24.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rpa-lr (8 of 259) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SIRIUS/regtest-1 (17 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411404808 OK ( 26.02 sec) RPA_AXK_H2O_svd.inp -17.230359328505127 OK ( 23.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-rpa-axk (13 of 259) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-embed (18 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.91 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.38 sec) HeH-cdft-state-2.inp 1.849710969997 OK ( 2.40 sec) HeH-mixed-cdft-1.inp 204.357138289254 OK ( 1.17 sec) HeH-mixed-cdft-2.inp 154.149819064075 OK ( 1.21 sec) HeH-mixed-cdft-3.inp -2.80477609770115 OK ( 1.22 sec) HeH-mixed-cdft-8.inp 204.357138289254 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-hirshfeld-2 (15 of 259) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pod (19 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 2.16 sec) He+-noconstraint.inp -2.05007934458370 OK ( 1.01 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.09 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.87 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.87 sec) HeH-cdft-3.inp 1.197176182546 OK ( 1.07 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-hirshfeld (16 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-debug-1 (20 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918403 OK ( 14.93 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918417 OK ( 12.52 sec) CH3-BP-CAUCHY.inp -7.34857884918411 OK ( 14.25 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959359 OK ( 10.92 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 6.43 sec) H2O-ADMMP-OPTX.inp -16.84585714177489 OK ( 6.33 sec) O2-triplet-ADMMS.inp -31.32005439241478 OK ( 31.45 sec) MD-1.inp -8.05212222472201 OK ( 22.41 sec) H2-geo-ALL.inp -1.15560300364771 OK ( 14.44 sec) MD-2-ALL.inp -8.05318571796011 OK ( 20.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-gapw (5 of 259) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-debug-2 (21 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 8.10 sec) hellium-pbe-4A.inp -4.96152027219930 OK ( 13.35 sec) hellium-pbe-5A.inp -4.96149931116332 OK ( 11.04 sec) ethylene-pbe-4A.inp -26.56120428945596 OK ( 12.20 sec) furane-pbe-4A.inp -80.83277823390860 OK ( 24.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pod (19 of 259) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-debug-3 (22 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SIRIUS/regtest-1 Au.inp -147.225566682683507 OK ( 14.67 sec) Fe.inp -253.637351900084781 OK ( 10.24 sec) Fe_dos.inp -253.637351900084781 OK ( 10.41 sec) He-full-potential.inp -2.834735471075783 OK ( 33.07 sec) SrVO.inp -156.376729565309063 OK ( 15.96 sec) LiF.inp -36.658529534343273 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SIRIUS/regtest-1 (17 of 259) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-diag (23 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 6.49 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.49 sec) H2O-B3LYP-full.inp 519.822873 OK ( 12.34 sec) H2O-B3LYP-full-restart.inp - OK ( 2.42 sec) CO-PBE0.inp 519.471902 OK ( 7.64 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 11.51 sec) H2O-32-ot_solver.inp 500.422869 OK ( 23.92 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.11 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.71 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 5.97 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.90 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.81 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 24.60 sec) CH3-PBE-uks.inp 265.243341 OK ( 23.44 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.75 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 7.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-xastdp (10 of 259) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-1 (24 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 13.47 sec) h2o_polar.inp 0.164538039002E+02 OK ( 16.49 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 12.95 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 16.59 sec) h2o_gga.inp 0.163373158129E+02 OK ( 36.01 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 36.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-debug-1 (20 of 259) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-2 (25 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 41.01 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 39.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-debug-3 (22 of 259) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-3 (26 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331314880E+02 OK ( 38.08 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 36.13 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 20.15 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 42.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-debug-2 (21 of 259) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-4 (27 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 6.17 sec) ch2o_geo.inp -7.84652942485171 OK ( 2.56 sec) ch2o_lsd.inp -7.19650182424155 OK ( 11.48 sec) ch2o_smear.inp -7.19650182424155 OK ( 8.00 sec) tmol.inp -41.90853885813241 OK ( 5.33 sec) h2.inp -1.03458111733093 OK ( 1.70 sec) h2_kab.inp -0.99816595710837 OK ( 1.57 sec) h2o-md.inp -185.14802701162787 OK ( 11.70 sec) h2o_str.inp -5.76547341028038 OK ( 4.88 sec) h2o-atprop.inp -185.16704903779495 OK ( 10.47 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.95 sec) si_geo.inp -14.55678348978413 OK ( 4.30 sec) si_kp.inp -14.75431646565682 OK ( 16.45 sec) h2o_dimer.inp -11.54506384130838 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-1 (24 of 259) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-5 (28 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846775 OK ( 6.18 sec) He2-cdft-diag-1.inp -4.526329437291769 OK ( 4.21 sec) He2-cdft-diag-2.inp -4.526329530761116 OK ( 4.26 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 4.18 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 3.80 sec) He2-mixed-cdft-diag-3.inp 444.493471275989 OK ( 3.53 sec) He2-mixed-cdft-diag-5.inp 444.493471275989 OK ( 3.78 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 3.67 sec) He2-mixed-cdft-diag-7.inp 535.869873289157 OK ( 3.65 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112435498 OK ( 3.87 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417585625 OK ( 4.21 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790124834 OK ( 4.01 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521362 OK ( 12.75 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335493636 OK ( 11.49 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075426888 OK ( 14.56 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176549 OK ( 13.08 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401488 OK ( 9.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-diag (23 of 259) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-debug (29 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.82 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 4.50 sec) H2O-field.inp - OK ( 12.79 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.68 sec) HF-field.inp -5.62817044142137 OK ( 2.65 sec) HF-field-gopt.inp -5.66007154660014 OK ( 2.37 sec) HF-field-debug.inp - OK ( 10.18 sec) HF-dfilter-debug.inp - OK ( 5.44 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 2.66 sec) HF-dfield.inp -5.66099020966660 OK ( 1.54 sec) HF-dfield-debug.inp - OK ( 5.02 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.93 sec) HF-loc-field-gopt.inp -5.66976248354727 OK ( 3.42 sec) HF-loc-field-debug.inp - OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-2 (25 of 259) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-strong (30 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 3.54 sec) H2O-32-xtb-ls-2.inp -46.150675466617486 OK ( 1.80 sec) H2O-32-xtb-ls-3.inp -92.315985244652182 OK ( 1.47 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 2.20 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 2.33 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 2.29 sec) H2O-32-xtb-ls-7.inp -92.315984880279302 OK ( 2.57 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 2.37 sec) H2O-xtb-tc2-1.inp -92.315984177510856 OK ( 2.27 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 2.39 sec) H2O-32-xtb-trs4.inp -46.150675498649143 OK ( 2.13 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649143 OK ( 2.00 sec) h2o_vib.inp 1465.664690 OK ( 3.97 sec) tmol.inp -41.908538858132424 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-4 (27 of 259) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-5 (31 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 1.88 sec) h2o_rtp.inp -5.76549019124212 OK ( 7.31 sec) h2o_emd.inp -5.76683221354591 OK ( 5.50 sec) si8_wan.inp -14.36403406802526 OK ( 3.67 sec) si_kp.inp -14.75266668155248 OK ( 2.56 sec) tmol.inp -41.90853885813241 OK ( 8.86 sec) ch2o.inp -7.84456570305607 OK ( 1.10 sec) ch2o_print.inp -7.84456570305607 OK ( 2.87 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.98 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.17 sec) ch2o_loc.inp -13.55045387785802 OK ( 7.03 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.92 sec) si_print.inp -14.75266668154359 OK ( 2.12 sec) si_band.inp -14.75266668154359 OK ( 1.88 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 1.51 sec) graphite-stm.inp -7.91352193418835 OK ( 12.22 sec) si_dos.inp -14.75266668154359 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-3 (26 of 259) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Pimd/regtest-1 (32 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 2.39 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 2.38 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 3.59 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.24 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 2.47 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-debug (29 of 259) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Pimd/regtest-2 (33 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385555241 OK ( 20.55 sec) H2O_H2_pbe_mp2.inp -18.317851247002775 OK ( 35.30 sec) H2O_H2_pbe_rpa_restart.inp -18.361085684017205 OK ( 27.13 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932468 OK ( 56.26 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711875 OK ( 8.56 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558135 OK ( 8.32 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244822 OK ( 13.84 sec) H2O_H2_pbe_grid.inp -18.324624975505166 OK ( 18.98 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387243 OK ( 7.77 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378164 OK ( 6.71 sec) H_H_given_embed.inp -0.490806789474782 OK ( 3.12 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765633 OK ( 27.07 sec) H2O_H2_pbe_FAB.inp -18.382658543409967 OK ( 27.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-embed (18 of 259) done in 292.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-grad (34 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716640 OK ( 9.22 sec) bn.inp -50.599959228811841 OK ( 9.06 sec) BNH2-sheet.inp -13.641848377424139 OK ( 14.00 sec) FH-chain.strong.inp -98.638850796748187 OK ( 7.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-strong (30 of 259) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kp-2 (35 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 1.95 sec) He2H-cdft-state-1a.inp 1.594524947122 OK ( 2.26 sec) He2H-cdft-state-1b.inp 0.515235783272 OK ( 3.30 sec) He2H-cdft-state-2a.inp 1.994632273725 OK ( 3.00 sec) He2H-cdft-state-2b.inp 1.852668458848 OK ( 2.19 sec) He2H-mixed-cdft-1.inp -6.84813719597368 OK ( 2.10 sec) He2H-mixed-cdft-2.inp -7.90368524007341 OK ( 1.86 sec) He2H-mixed-cdft-3.inp -5.78009324695746 OK ( 1.95 sec) He2H-mixed-cdft-4.inp -6.73674733945494 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-5 (31 of 259) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-2 (36 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 55.28 sec) ice.inp -46.31849039724638 OK ( 10.72 sec) ice2.inp -46.30633640910416 OK ( 17.10 sec) Ru_geo.inp -7.01246011343624 OK ( 11.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/xTB/regtest-5 (28 of 259) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt-2 (37 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034555 OK ( 14.82 sec) H2O_grad_gpw.inp -16.990049412165419 OK ( 15.69 sec) H2_H2_no_freeHFX.inp -2.307711033963799 OK ( 5.37 sec) O2_dyn.inp -31.519148246528570 OK ( 13.62 sec) O2_dyn_mme.inp 0.50585576 OK ( 27.37 sec) CH_dyn_screen.inp -5.700371246969450 OK ( 12.25 sec) MOM_MP2_geoopt.inp -13.969020198865362 OK ( 19.50 sec) H2O_MD_mme.inp -17.056807611793552 OK ( 24.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-grad (34 of 259) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt-3 (38 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 20.52 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 17.83 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 23.75 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 20.35 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 24.13 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 21.36 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 15.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt-2 (37 of 259) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-p-efield (39 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 49.40 sec) Ar_2.inp -1055.79170847234286 OK ( 3.53 sec) Ar_3.inp -1055.30526447111220 OK ( 3.13 sec) Al_1_4.inp -8.27931596226241 OK ( 17.02 sec) H_sym.inp - OK ( 1.60 sec) cc1.inp -45.64761389790397 OK ( 14.12 sec) cc2.inp -46.03625569798458 OK ( 14.43 sec) C_bs.inp -11.26359819446578 OK ( 3.20 sec) C_band1.inp -45.08915810850812 OK ( 6.55 sec) C_band2.inp -45.08915810850809 OK ( 6.69 sec) C_band3.inp -45.08903830921253 OK ( 10.49 sec) ccn1.inp 12.8455 OK ( 6.17 sec) ccn2.inp 12.8456 OK ( 8.24 sec) ccn3.inp 3.7586 OK ( 3.80 sec) ccn4.inp 3.7586 OK ( 4.71 sec) cc2_lri.inp -55.63725190142428 OK ( 8.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kp-2 (35 of 259) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-stress (40 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 14.98 sec) ch2o_t2.inp 0.241502E+00 OK ( 18.23 sec) ch2o_t3.inp 0.182932E+00 OK ( 12.96 sec) ch2o_t4.inp 0.241502E+00 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt-3 (38 of 259) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-rpa (41 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190781E-003 OK ( 33.84 sec) water-micro-helium-therminit.inp 1.0713749938279448E-003 OK ( 35.92 sec) w512_pint_nose.inp 9.5780711530209430 OK ( 1.74 sec) w512_pint_gle.inp -3.5646497002018793 OK ( 2.50 sec) w512_pint_pile.inp 3.1079980573540862 OK ( 3.89 sec) w512_pint_piglet.inp 218.99114652708764 OK ( 23.47 sec) w512_pint_qtb_fp0.inp 3.1097152626529470 OK ( 3.92 sec) w512_pint_qtb_fp1.inp 3.1102704018034952 OK ( 4.07 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050727 OK ( 4.84 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.50 sec) he32_density.inp -2.1415575929544179E-005 OK ( 2.87 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 23.33 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 8.08 sec) water-in-helium-worm.inp -4.2435303435784814E-004 OK ( 20.85 sec) water-in-helium-striding.inp 9.2149634888323020E-002 OK ( 21.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Pimd/regtest-2 (33 of 259) done in 238.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kg (42 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718041E-002 OK ( 0.40 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629465E-002 OK ( 0.41 sec) h2o_pint_qs_nve.inp -17.137404051037066 OK ( 7.96 sec) h2o_pint_qs_nose.inp -17.129537082566635 OK ( 8.08 sec) h2o_pint_qs_nose_restart.inp -17.129536882732708 OK ( 8.34 sec) h2o_pint_exact_harm.inp 2.8542777100475144E-003 OK ( 0.27 sec) h2o_pint_rpmd.inp 1.1503487725277888E-002 OK ( 0.33 sec) h2o_pint_constraints_nose.inp 9.7527488124538285E-003 OK ( 0.31 sec) h2o_pint_constraints_exact.inp 2.8127812079331610E-003 OK ( 0.36 sec) he32_only.inp -2.1415575929544179E-005 OK ( 37.90 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 38.71 sec) water-in-helium.inp 1.0717546824070682E-003 OK ( 38.40 sec) water-in-helium-restart.inp 1.0716120146125670E-003 OK ( 37.41 sec) water-in-helium-lastforce.inp 1.0708166830831400E-003 OK ( 37.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Pimd/regtest-1 (32 of 259) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ec (43 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550163E-01 OK ( 6.56 sec) H2O_stress_numdiag_mme.inp 7.69447589E-02 OK ( 13.81 sec) H2_stress_num.inp -3.92969741E+00 OK ( 16.34 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 11.58 sec) CH3_stress_an.inp 1.66383002E+01 OK ( 14.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-stress (40 of 259) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-4 (44 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375785 OK ( 9.50 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243472 OK ( 8.93 sec) RI_RPA_CH3.inp -7.415612316027765 OK ( 12.39 sec) RI_RPA_H2O_SYRK.inp -17.145691221375785 OK ( 10.35 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 4.46 sec) RI_RPA_H2O_minimax.inp -17.145691263470983 OK ( 11.03 sec) RI_RPA_H2O_PBE0.inp -17.122863632433315 OK ( 11.24 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055305 OK ( 14.68 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743963 OK ( 13.37 sec) RI_RPA_H2O_svd.inp -17.145632690184591 OK ( 10.16 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845153 OK ( 9.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-rpa (41 of 259) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-8 (45 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kg H2_MD.inp -3.154884549530056 OK ( 11.04 sec) H2_MD-2.inp -3.154887386249657 OK ( 9.65 sec) H2_MD-3.inp -2.128219668106001 OK ( 6.11 sec) H2-libxc.inp -3.045353063882920 OK ( 1.18 sec) H2-libxc-ot.inp -3.045353063674082 OK ( 3.08 sec) H2-libxc-diag.inp -3.045353063886826 OK ( 1.55 sec) geo-phase-1.inp -2.229629660505264 OK ( 17.59 sec) geo-phase-2.inp - OK ( 0.11 sec) H2_KG-1.inp -3.085715087444325 OK ( 1.60 sec) H2_KG-2.inp -3.226998424453599 OK ( 3.81 sec) H2_H2O-xcLC.inp -18.143825548681043 OK ( 2.69 sec) H2_H2O-xcLLP.inp -18.143534965542116 OK ( 2.90 sec) H2_H2O-xcPW86.inp -18.143043341041881 OK ( 2.63 sec) H2_H2O-xcPW91.inp -18.142668217740244 OK ( 2.95 sec) H2_H2O-xcT92.inp -18.143724635395149 OK ( 3.09 sec) H2_H2O_ks.inp -18.130229623675433 OK ( 3.07 sec) H2_H2O_lsks.inp -18.130225855669231 OK ( 3.38 sec) H2-none.inp -3.359679763578783 OK ( 2.92 sec) H2_H2O-vdW.inp -18.149003391709424 OK ( 2.94 sec) H2_H2O-lri.inp 0.00011458 OK ( 9.83 sec) H2_H2O-kglri.inp -18.315742743875994 OK ( 9.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kg (42 of 259) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-2-3 (46 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328118 OK ( 3.73 sec) H2O_pao_exp.inp -17.202700832967238 OK ( 17.56 sec) H2O_pao_fock.inp -17.202700809207641 OK ( 37.60 sec) H2O_pao_rotinv.inp -17.202692125265493 OK ( 80.72 sec) H2O_pao_eq_prim.inp -17.202700829853740 OK ( 3.17 sec) H2O_pao_gth.inp -17.202684748190009 OK ( 40.59 sec) H2O_pao_exp_cluster.inp -17.202700830166116 OK ( 4.84 sec) H2O_pao_exp_cluster_sp.inp -17.202700556108795 OK ( 3.66 sec) H2O_pao_exp_sp.inp -17.202700608460958 OK ( 3.96 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 32.98 sec) H2O_pao_exp_hybrid.inp -17.202700830086069 OK ( 11.82 sec) H2O_pao_fock_hybrid.inp -17.202700806800479 OK ( 17.06 sec) H2O_pao_rotinv_hybrid.inp -17.202694082971739 OK ( 37.68 sec) H2O_pao_gth_hybrid.inp -17.202681595946530 OK ( 13.14 sec) H2O_ref2.inp -17.202822380855665 OK ( 4.02 sec) H2O_pao_rotinv_restart.inp -17.202811345555219 OK ( 5.03 sec) H2O_pao_check_grad.inp - OK ( 25.52 sec) H2O_pao_mixing.inp -17.204697953018282 OK ( 20.60 sec) H2O_pao_minimal.inp -17.140031230470626 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-2 (36 of 259) done in 410.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sccs-3 (47 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861122 OK ( 6.35 sec) H2O-field-gopt-lsd.inp -16.84348812829899 OK ( 7.87 sec) H2O-field.inp -15.90320150373300 OK ( 4.11 sec) H2O-field-lsd.inp -15.92914916395198 OK ( 4.96 sec) HF-field.inp -24.70767796237146 OK ( 9.47 sec) HF-field-gopt.inp -24.70292863028888 OK ( 19.91 sec) HF-field-debug.inp - OK ( 35.20 sec) HF-dfilter-debug.inp - OK ( 21.92 sec) HF-dfield-gopt.inp -24.70417205608735 OK ( 16.35 sec) HF-dfield.inp -24.70404339826438 OK ( 9.96 sec) HF-dfield-debug.inp - OK ( 32.43 sec) HF-loc-field.inp -24.70412191165775 OK ( 9.89 sec) HF-loc-field-gopt.inp -24.72100063320918 OK ( 19.87 sec) HF-loc-field-debug.inp - OK ( 16.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-p-efield (39 of 259) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-5 (48 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049034 OK ( 8.81 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110929 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sccs-3 (47 of 259) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx (49 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153576 OK ( 3.15 sec) H2_H2O_ec.inp -18.464108628179293 OK ( 7.19 sec) H2_H2O_ecprim.inp -18.407102543305850 OK ( 10.57 sec) 2H2O_ecmao.inp -34.083890171069804 OK ( 23.18 sec) 2H2O_ecmao2.inp -34.502458683397137 OK ( 145.96 sec) H2O_ec.inp -17.262953794247291 OK ( 7.84 sec) HF_ec_dipole.inp -24.891706036835384 OK ( 9.60 sec) HF_ec_field.inp -24.890870603139501 OK ( 10.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ec (43 of 259) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-2 (50 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 2.40 sec) H2O-sl.inp -16.68704759379985 OK ( 3.14 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 3.70 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 4.27 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 3.68 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-2 (50 of 259) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-7-1 (51 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650720 OK ( 3.73 sec) si8_kerker.inp -31.15224294859120 OK ( 3.82 sec) si8_pulay.inp -31.16058546019452 OK ( 3.62 sec) si8_broy.inp -31.14863007620938 OK ( 3.58 sec) si8_pulay_md.inp -31.16148751713608 OK ( 10.69 sec) si8_pulay_skip.inp -31.16145405092693 OK ( 5.61 sec) si8_pulay_reduce.inp -31.16058546019448 OK ( 3.60 sec) si8_pulay_restore.inp -31.16058546019447 OK ( 3.65 sec) si8_pulay_inverse.inp -31.16058546019441 OK ( 3.51 sec) si8_pulay_inv_dbcsr.inp -31.16058546018970 OK ( 5.34 sec) si8_pulay_off.inp -33.01431207828464 OK ( 3.19 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986724 OK ( 3.11 sec) si8_pulay_mocubes.inp -31.16058546019444 OK ( 3.67 sec) si7c_kerker_test4.inp -32.89092890929141 OK ( 4.25 sec) si7c_kerker_test4_nopmix.inp -32.96309487122829 OK ( 4.49 sec) si7c_pulay_gapw.inp -32.83710556026529 OK ( 5.08 sec) si7c_broy_gapw.inp -32.76991775845812 OK ( 5.89 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208429 OK ( 6.85 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739005 OK ( 3.35 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873961 OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-5 (48 of 259) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mom-2 (52 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 3.71 sec) si8_broy_stm.inp -30.92831595126397 OK ( 4.36 sec) si8_broy_wc.inp 1902.3464674987 OK ( 7.38 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 7.85 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 8.58 sec) si8_broy_dav_t300.inp -30.97124289405392 OK ( 8.66 sec) si8_broy_dav_t300_r.inp -31.06536104797081 OK ( 11.35 sec) si8_broy_dav_t5000_r.inp -31.15851464350562 OK ( 10.95 sec) si8_broy_dav_t300_lsd.inp -30.97300207097189 OK ( 9.61 sec) si8_broy_std_md.inp -31.06548770703476 OK ( 7.44 sec) si8_broy_dav_md.inp -31.07283550686781 OK ( 10.82 sec) si8_broy_davsparse_md.inp -31.06607603274069 OK ( 9.82 sec) si8_broy_ch.inp -30.95911274385517 OK ( 5.88 sec) mao_1.inp -34.30168601758712 OK ( 15.04 sec) mao_2.inp -34.30168601758712 OK ( 18.53 sec) mao_3.inp -34.30168601758712 OK ( 19.79 sec) mao_4.inp -16.76483187199745 OK ( 18.86 sec) mao_5.inp -17.15424637321067 OK ( 10.91 sec) local_energy.inp -34.30165995965542 OK ( 6.26 sec) local_stress.inp -31.06560242697216 OK ( 9.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-8 (45 of 259) done in 252.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gw (53 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 8.47 sec) hcn_ts_r.inp 0.0841824027 OK ( 8.87 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 8.27 sec) hcn_ts_fix_e.inp -0.0641024984 OK ( 13.72 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 13.66 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 13.96 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 12.74 sec) hcn_md.inp -16.50121471895403 OK ( 9.18 sec) hcn_meta_coord.inp -16.65113632013815 OK ( 10.15 sec) hcn_meta_chaincoord.inp -16.64019903493730 OK ( 10.12 sec) hcn_meta_chaincoord_kind.inp -16.64019903493688 OK ( 10.70 sec) H2O_meta_pop.inp -17.15519748813657 OK ( 9.94 sec) H2O_meta_langevin.inp -17.16840574262823 OK ( 12.53 sec) Au13ico_mtd.inp -433.32355790138848 OK ( 27.94 sec) Au12_rmsd_AB_mtd.inp -397.79481882170569 OK ( 11.22 sec) Au12_rmsd_A_mtd.inp -397.77606915974053 OK ( 11.17 sec) H2O-tpss_lsd.inp -34.34058398103668 OK ( 9.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-2-3 (46 of 259) done in 243.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rel (54 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 3.93 sec) H2O-6.inp -17.14603641519600 OK ( 1.97 sec) H2-geo-1.inp -0.58531808517120 OK ( 1.82 sec) H2-geo-2.inp -1.12365243716354 OK ( 3.65 sec) H2-geo-3.inp -1.12364549811055 OK ( 3.28 sec) H2-geo-4.inp -1.09108573600836 OK ( 7.26 sec) H2-geo-5.inp -1.15154865140327 OK ( 15.82 sec) Cu.inp -64.51883502594858 OK ( 6.59 sec) H2O-debug-1.inp -8.12084591824421 OK ( 5.37 sec) H2O-debug-2.inp -16.00183627257294 OK ( 7.66 sec) H2O-debug-3.inp -15.74262975093195 OK ( 3.29 sec) H2O-debug-4.inp -15.74262975093195 OK ( 3.91 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 7.56 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 11.22 sec) H2O-debug-7.inp -34.01122049555138 OK ( 10.60 sec) C2H4-meta.inp -14.34735860769572 OK ( 3.90 sec) test-pdb.inp -115.77996962544586 OK ( 4.84 sec) H2O+SC.inp - OK ( 5.79 sec) spin_restraint.inp -4.63868802467167 OK ( 4.31 sec) H2O-meta_g.inp -17.16168353866058 OK ( 7.01 sec) H2O-meta_hydro.inp -77.65379785769143 OK ( 10.30 sec) H2O-7.inp -17.14737299451046 OK ( 4.61 sec) H2O_wavelet_free.inp -16.59417144640914 OK ( 2.77 sec) H2O_wavelet_free2.inp -16.58217277110849 OK ( 2.56 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 2.29 sec) NO2-EFG-1.inp 0.2895206349768156E+00 OK ( 2.96 sec) H2O-8.inp -16.99998002341538 OK ( 2.38 sec) H2O-9.inp -17.16151288983692 OK ( 6.13 sec) H.inp -0.40345508311902 OK ( 1.37 sec) basis_none_1.inp -17.10569678759868 OK ( 17.48 sec) basis_none_2.inp -17.11076726695865 OK ( 14.60 sec) cell-1.inp -21.0495583581 OK ( 2.00 sec) cell-2.inp -21.0496558677 OK ( 1.66 sec) He3_multi_ddapc.inp -7.33496694412005 OK ( 2.43 sec) N.inp -9.66927782045850 OK ( 1.28 sec) N_notfixedMM.inp -9.66080047890002 OK ( 1.38 sec) h2o-otdiag.inp -17.09951347030278 OK ( 8.61 sec) h2o-diag.inp -16.10105776251689 OK ( 2.69 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 3.00 sec) h2o-otdiag-lsd.inp -12.43939517338367 OK ( 8.38 sec) H2O-extpot.inp -17.140002715569487 OK ( 7.15 sec) H-extpot.inp 0.367583149161542 OK ( 1.63 sec) H2O-analytic_vee.inp -17.165089831920117 OK ( 8.77 sec) H2O-read_cube.inp -17.165069594407289 OK ( 5.93 sec) 2H2O_meta_welltemp.inp -34.16302155139788 OK ( 6.67 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 3.44 sec) H2O-gapw.inp -17.13880431623732 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-4 (44 of 259) done in 362.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-qps (55 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089176 OK ( 2.80 sec) H2O-hfx-2.inp -75.88215405089176 OK ( 3.37 sec) H2O-hfx-3.inp -75.90339016479437 OK ( 4.27 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 8.03 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 8.37 sec) H2O_pw.inp -3.7204188635 OK ( 4.37 sec) H2O_pw_a.inp -3.7270114713 OK ( 4.57 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.55 sec) 4H2O-disk.inp -301.75610704463031 OK ( 9.93 sec) 4H2O-mix-disk-ram.inp -301.75610704462900 OK ( 8.17 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462133 OK ( 11.46 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 21.99 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 15.38 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 16.11 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 3.99 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.82 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 9.05 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 9.33 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.06 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx (49 of 259) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sccs-1 (56 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 17.40 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505700 OK ( 16.98 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146386 OK ( 19.25 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349953 OK ( 28.13 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153636 OK ( 26.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mom-2 (52 of 259) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kp-1 (57 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408549 OK ( 9.64 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606968 OK ( 10.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sccs-1 (56 of 259) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kp-3 (58 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rel h2o-1.inp -75.93975427735703 OK ( 8.19 sec) h2o-2.inp -75.93978939364126 OK ( 7.10 sec) h2o-3.inp -75.94409355580157 OK ( 15.21 sec) h2o-4.inp -75.95928403996200 OK ( 15.92 sec) h2o-5.inp -75.51398967163937 OK ( 18.42 sec) Hg_rel.inp -19596.66535581786957 OK ( 25.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rel (54 of 259) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-slab (59 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kp-3 cc1.inp -45.38964266770516 OK ( 19.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kp-3 (58 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-pseudo (60 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.84 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.90 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.73 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.37 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.50 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.73 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.89 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.57 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.50 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.51 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.81 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.40 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.94 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.05 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.85 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.01 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.02 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.17 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.25 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.93 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.21 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.08 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.09 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.86 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.90 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.04 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.83 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.86 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.00 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.37 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.16 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.02 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.06 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.07 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 3.96 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 3.41 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.36 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.47 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.78 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 7.05 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.47 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.64 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.97 sec) UO2-4x4x4-core-shell-debug.inp 0.0000022667 OK ( 1.43 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.98 sec) UO2-4x4x4-autofit.inp -948.240950200010502 OK ( 1.11 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.42 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.49 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.41 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.35 sec) UO2-2x2x2-coord-2.inp -77.461096471996441 OK ( 0.42 sec) UO2-2x2x2-coord-3.inp -77.461096471996257 OK ( 0.51 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422832 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-7-1 (51 of 259) done in 218.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-scc (61 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083895256 OK ( 12.00 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460369 OK ( 25.96 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 5.69 sec) H2O-ADMMS.inp -16.85334183947314 OK ( 8.28 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905325 OK ( 28.74 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257250 OK ( 48.25 sec) O2-triplett-ADMMS.inp -31.21968910671463 OK ( 12.67 sec) H2O-ADMMS-OPTX.inp -16.85655784132823 OK ( 7.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-qps (55 of 259) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-scc-2 (62 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kp-1 c_1.inp -45.10384660417722 OK ( 5.89 sec) c_2.inp -45.68042106170540 OK ( 12.57 sec) c_3.inp -45.66762356227683 OK ( 7.18 sec) c_4.inp -45.66762356227683 OK ( 7.05 sec) c_5.inp -46.02680478900010 OK ( 4.13 sec) c_6.inp -45.65758013574273 OK ( 3.92 sec) c_gapw.inp -302.06260708585836 OK ( 6.85 sec) c_gapwxc.inp -45.66746891467091 OK ( 7.08 sec) cn_1.inp -49.27303752714246 OK ( 8.98 sec) c_dos.inp -45.65699752126638 OK ( 27.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kp-1 (57 of 259) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-debug (63 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 2.02 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 1.99 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 2.52 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-debug (63 of 259) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-3 (64 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564054 OK ( 20.54 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855212 OK ( 22.59 sec) evGW_H2O_PBE.inp -17.052437673843286 OK ( 22.26 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855183191 OK ( 27.91 sec) evGW_OH_PBE.inp -16.414920515704484 OK ( 19.71 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185082187 OK ( 20.54 sec) G0W0_H2O_PBE_periodic.inp -17.144843116456656 OK ( 37.65 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 19.96 sec) evGW_OH_PBE_svd.inp -16.452864482248355 OK ( 18.25 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671199834 OK ( 16.21 sec) scGW0_H2O_PBE.inp -17.118441200805186 OK ( 20.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gw (53 of 259) done in 271.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot (65 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 30.96 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 30.09 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 29.53 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 30.77 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 27.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-slab (59 of 259) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-1 (66 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227362 OK ( 7.53 sec) C-HF-q4-semi.inp 7.4532331096 OK ( 8.60 sec) C-rsPBE-q4-semi.inp 7.3738760267 OK ( 9.05 sec) C-rsPBE-q4-num.inp 7.3738759923 OK ( 3.20 sec) C-rsPBE-q4-num-herm.inp 7.3738759723 OK ( 1.86 sec) H-B3LYP-q1.inp 2.5428629305 OK ( 7.84 sec) O-B97-q6.inp 30.4819187811 OK ( 8.05 sec) O-PBE0-q6.inp 2055.4451020954 OK ( 14.84 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.35 sec) C_nlcc_3.inp 21.5235569978 OK ( 5.30 sec) C_nlcc_4.inp 1463.9206642846 OK ( 29.75 sec) upf1.inp -5.352864657647 OK ( 0.56 sec) upf2.inp -5.363886120382 OK ( 0.65 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.16 sec) ecp3.inp -14.882766372377 OK ( 0.15 sec) C_basis1.inp -37.747721651890 OK ( 0.24 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.28 sec) C_grb.inp -5.360945665362 OK ( 0.43 sec) Li_NLCC.inp 0.5527955347 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-pseudo (60 of 259) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-2-1 (67 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.57 sec) base2.inp -4.08611630192434 OK ( 7.16 sec) base3.inp -4.08519715577319 OK ( 9.10 sec) str1.inp -4.08612900850098 OK ( 6.45 sec) str2.inp -32.67544573650540 OK ( 31.50 sec) str3.inp -4.08521550626912 OK ( 30.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-scc-2 (62 of 259) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rtp-3 (68 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672730 OK ( 28.91 sec) H2plus2_implicit_md.inp -0.480570779548451 OK ( 13.05 sec) Hplus_dbl_cstr_md.inp -0.240556884154154 OK ( 10.14 sec) H2O_dbl_cstr_otcg.inp -17.21985837789022 OK ( 16.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-2-1 (67 of 259) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-vdw-corr-3 (69 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 2.23 sec) ch2o-2.inp -5.75087368892707 OK ( 1.21 sec) ch2o-3.inp -5.75463060809440 OK ( 2.42 sec) H+.inp 0.23499952945092 OK ( 0.61 sec) ch2o-4.inp -5.75087369849482 OK ( 3.21 sec) ch2o-5.inp -5.75463063389095 OK ( 4.18 sec) ch2o.inp -5.75087391751537 OK ( 1.69 sec) ch2o-r.inp -5.75087391754637 OK ( 1.56 sec) ch2o-p.inp -5.75087391754637 OK ( 1.01 sec) co.inp -5.04980895105760 OK ( 1.30 sec) h2o-1.inp -130.55701160134808 OK ( 4.04 sec) h2o-2.inp -130.54671457543003 OK ( 3.17 sec) h2o-3.inp -130.53135445145838 OK ( 4.63 sec) h2o-4.inp -130.55701202522698 OK ( 3.69 sec) h2o.inp -130.41378131485652 OK ( 2.44 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.86 sec) ch2o-ot1.inp -5.75817760657272 OK ( 2.72 sec) ch2o-ot2.inp -5.60300975790436 OK ( 2.65 sec) ch2o-ot3.inp -5.74238713882779 OK ( 2.88 sec) ch2o-ot4.inp -5.71482283252281 OK ( 2.62 sec) ch2o-ot6.inp -5.72519022607777 OK ( 2.83 sec) h2o-5.inp -130.55701160134808 OK ( 4.30 sec) test-lsd.inp -5.75878702495202 OK ( 3.58 sec) fa_atprop.inp -5.75463073188988 OK ( 2.10 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.97 sec) h2o_atprop.inp -130.55609411129302 OK ( 8.61 sec) h2o_md.inp -130.43511524968503 OK ( 5.88 sec) h2o_emd.inp -4.06522754234820 OK ( 6.48 sec) h2o_rtp.inp -4.06552855730937 OK ( 3.80 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 10.44 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 6.49 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 7.14 sec) h2o_disp1.inp -130.41378131485649 OK ( 3.48 sec) h2o_disp2.inp -130.75835613183926 OK ( 2.46 sec) h2o_disp3.inp -130.76542984866680 OK ( 6.48 sec) h2o-6.inp -131.25337252595816 OK ( 7.80 sec) h2o-7.inp -131.26536755467671 OK ( 8.56 sec) h2o-atprop1.inp -130.77763634728421 OK ( 7.84 sec) h2o-atprop2.inp -131.68099550861831 OK ( 7.95 sec) h2o-atprop3.inp -131.33465894123017 OK ( 6.31 sec) c_kp1.inp -13.76936383448731 OK ( 6.04 sec) c_kp2.inp -13.76786043591555 OK ( 5.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-scc (61 of 259) done in 271.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-opt (70 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903223 OK ( 6.59 sec) argon06.inp -85.18920856558555 OK ( 3.79 sec) argon07.inp -85.02497817793937 OK ( 5.90 sec) argon08.inp -85.02306261372559 OK ( 5.35 sec) argon09.inp -85.02787775598858 OK ( 4.15 sec) argon10.inp -85.02786470427048 OK ( 4.33 sec) argon11.inp -84.67837136855300 OK ( 5.53 sec) argon12.inp -84.67843111945332 OK ( 7.99 sec) argon13.inp -84.81673425603371 OK ( 6.08 sec) argon14.inp -84.69943317947224 OK ( 2.60 sec) argon-beef.inp -42.46387625350557 OK ( 9.26 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.32 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.39 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.68 sec) dftd3bj_t4.inp -84.2983390350 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-vdw-corr-3 (69 of 259) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-block (71 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.72 sec) H+.TI.inp 0.01842623370778 OK ( 0.80 sec) He2H-.inp -0.64219584509855 OK ( 0.69 sec) H+-bloechl.inp 0.01842328533401 OK ( 0.51 sec) He2H-bloechl-md.inp -0.53855807719472 OK ( 0.87 sec) He2H-bloechl.inp -0.33998448719791 OK ( 0.63 sec) H2O-bloechl.inp -17.15579833528827 OK ( 3.73 sec) H2O-bloechl-Spl.inp -17.15578542650907 OK ( 3.67 sec) H2O-bloechl-restraint.inp -17.14839328266181 OK ( 3.84 sec) CN.inp 0.751382 OK ( 2.22 sec) rsgrid-dist-1.inp -1.71460241037699 OK ( 3.14 sec) 2H2O_bsse.inp -0.000221 OK ( 5.17 sec) 2H2O_bsse_r.inp -0.000221 OK ( 4.74 sec) 3H2O_bsse.inp -1.271011 OK ( 9.01 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 8.74 sec) OH-H2O-bsse.inp -0.112213 OK ( 21.44 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 3.65 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 3.29 sec) H2O-ref-1.inp -17.14023455320297 OK ( 3.02 sec) H2O-ref-2.inp -17.14023455845740 OK ( 2.74 sec) H2O-ata.inp -17.14619637010695 OK ( 3.89 sec) CN-lowdin.inp 1.000000 OK ( 2.84 sec) H-ROKS.inp -0.47437344093798 OK ( 1.65 sec) N-ROKS.inp -9.72861898224371 OK ( 1.64 sec) O2-ROKS.inp -31.86289250218325 OK ( 5.91 sec) H+solv1.inp -0.10460403923659 OK ( 1.62 sec) H2O-solv.inp -14.76967241543437 OK ( 5.10 sec) H2O-solv2.inp -14.76967241543437 OK ( 4.80 sec) H2O-xc_none.inp -13.34544293762803 OK ( 3.19 sec) dynamics.inp -15.53408184303389 OK ( 3.07 sec) CH3OH.inp - OK ( 6.23 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 4.69 sec) rsgrid-dist-3.inp -16.47649111001141 OK ( 8.25 sec) dynamics-2.inp -17.19699427513620 OK ( 4.50 sec) ghost_overlap.inp -17.10554013359493 OK ( 3.36 sec) ghost_overlap_vdw.inp -17.10561530430222 OK ( 3.31 sec) NO2-mulliken.inp 1.000000 OK ( 4.26 sec) NO2-lowdin.inp 1.000000 OK ( 5.29 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053506 OK ( 2.94 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 6.79 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 27.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-3 (64 of 259) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ls-rtp (72 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 14.73 sec) wfn_mix_1.inp -16.04727679179801 OK ( 10.58 sec) wfn_mix_2.inp -17.19408422718460 OK ( 18.83 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 17.67 sec) wfn_mix_loc-1.inp -16.86459883778792 OK ( 7.18 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 17.60 sec) wfn_mix_loc_mark-1.inp -16.75084004876587 OK ( 7.11 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 22.56 sec) H2O-delta-01.inp -16.81088193411486 OK ( 17.25 sec) H2O-delta-02.inp -17.17819891050900 OK ( 10.64 sec) H2O-delta-03.inp -16.81088185881687 OK ( 17.46 sec) H2O-delta-04.inp -17.17819854564586 OK ( 10.47 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 21.64 sec) H2O_added_mos_emd.inp -17.16616425765391 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rtp-3 (68 of 259) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/SE/regtest-force-mixing (73 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395060 OK ( 1.81 sec) NO2_lsd.inp -41.80953286582695 OK ( 3.97 sec) Ar-2.inp -21.04944231395060 OK ( 2.02 sec) Ar-3.inp -21.04610871679241 OK ( 1.68 sec) H2O_tddfpt.inp - OK ( 14.73 sec) H2O-tddfpt-saop.inp -17.25120086999121 OK ( 22.51 sec) Ar-4.inp -21.02354170107188 OK ( 2.57 sec) Ar-5.inp -20.99356122928003 OK ( 1.37 sec) pyridine.inp -57.88808976772813 OK ( 3.72 sec) Ar-12.inp -20.98454527375587 OK ( 1.11 sec) Ar-6.inp -63.10192148105369 OK ( 1.57 sec) Ar-7.inp -63.10192148105189 OK ( 1.52 sec) Ar-8.inp -63.10192148105188 OK ( 1.23 sec) Ar-9.inp -63.29915444324213 OK ( 1.42 sec) Ar-10.inp -63.29916456439327 OK ( 1.39 sec) Ar-11.inp -63.29916456439327 OK ( 1.36 sec) Ar-13.inp -21.19887770475346 OK ( 2.36 sec) K2.inp -0.37652979317666 OK ( 2.12 sec) H2.inp -1.06345574964567 OK ( 1.07 sec) H2O-geoopt.inp -17.15265559026891 OK ( 2.36 sec) H2O-fixed.inp -17.15247383327703 OK ( 2.17 sec) h2o_dip_berry.inp 2.91646301 OK ( 3.95 sec) h2o_dip_iso.inp 2.88539751 OK ( 4.19 sec) H2-inpp.inp - OK ( 1.02 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.52 sec) core_pp_1.inp -17.06757316686475 OK ( 1.34 sec) core_pp_2.inp -16.52445511182577 OK ( 1.94 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.92 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.59 sec) Ar-fine-1.inp -21.10344502369167 OK ( 1.19 sec) H2O-none.inp -17.64549062000266 OK ( 1.28 sec) H2O-noheader.inp -17.64549062000266 OK ( 1.26 sec) h4.t1.inp -2.09271001057907 OK ( 0.84 sec) h4.t2.inp -1.16908577343929 OK ( 0.90 sec) h4.t3.inp -2.02728809228923 OK ( 0.96 sec) h4.t4.inp 2.20545334174384 OK ( 1.00 sec) h4.t5.inp -2.09271001057907 OK ( 1.05 sec) h2.t1.inp -1.13667556232085 OK ( 6.41 sec) h2.t2.inp -1.13667556232085 OK ( 6.07 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 15.34 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.12 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.99 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.89 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 2.05 sec) Ne_debug.inp -34.33457110264327 OK ( 4.60 sec) ghost_md.inp 0.00000000000000 OK ( 1.47 sec) hf.inp -19.51410572363792 OK ( 5.70 sec) He_PBE.inp -1.14398524502663 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-1 (66 of 259) done in 257.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-xc (74 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418935 OK ( 10.06 sec) H2-block-02.inp -5.92585104418936 OK ( 9.68 sec) H2-block-03.inp -5.92585104418936 OK ( 9.76 sec) H2-block-04.inp -5.92585104418936 OK ( 10.18 sec) H2-block-05.inp -6.05772455352280 OK ( 3.44 sec) H2-block-06.inp -5.79943194410609 OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-block (71 of 259) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-wfn-fitting (75 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 4.78 sec) C2H4.inp -13.40449179131762 OK ( 9.04 sec) He2_ddapc_constraint.inp -5.12409717641117 OK ( 4.49 sec) He2_ddapc_constraint-2.inp -45.93924974233670 OK ( 4.39 sec) He2_ddapc_constraint-3.inp -6.83736408142197 OK ( 5.42 sec) He2_none.inp -5.14307655580281 OK ( 3.15 sec) He2_none_full_all.inp -5.14633419449069 OK ( 5.68 sec) He2_none_full_single.inp -5.14635296460566 OK ( 5.45 sec) He2_none_full_inverse.inp -5.14635321490433 OK ( 4.89 sec) He2_lumos.inp - OK ( 15.75 sec) H2O-geo-ot-evals.inp -16.79779859561356 OK ( 5.22 sec) H2O-geo-ot-mols.inp -33.56384349082586 OK ( 8.82 sec) H2O-geo-ot-pdos.inp -17.11010057083331 OK ( 8.70 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 6.33 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 12.55 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083333 OK ( 16.33 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 12.23 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 17.57 sec) sic_ddapc_rt.inp -13.49756236388626 OK ( 8.82 sec) He2_ddapc_constraint-4.inp -5.11306984458345 OK ( 4.20 sec) H2-BECKE-MD.inp -1.22343353229863 OK ( 10.69 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 6.81 sec) sic_energy.inp -16.68885651353231 OK ( 5.05 sec) C2H4-elf.inp -13.40989428421622 OK ( 5.92 sec) He_a_xyz.inp -2.79892971636457 OK ( 1.32 sec) He_a_xz.inp -2.79892418663775 OK ( 1.35 sec) He_a_yz.inp -2.79892418663775 OK ( 1.25 sec) He_a_xy.inp -2.79892418663775 OK ( 1.24 sec) He_a_x.inp -2.79892988624896 OK ( 1.26 sec) He_a_y.inp -2.79892988624896 OK ( 0.90 sec) He_a_z.inp -2.79892988624896 OK ( 1.27 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 6.01 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot (65 of 259) done in 289.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt (76 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.78 sec) geo_opt_cg_2pnt.inp -35.282422123859696 OK ( 0.69 sec) geo_opt_cg_fit.inp -35.282422125840114 OK ( 1.26 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 1.09 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.40 sec) cell_opt_direct_bfgs.inp -35.644084205321590 OK ( 1.10 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340675 OK ( 0.93 sec) cell_opt_direct_cg_gold.inp -35.644084195146640 OK ( 2.57 sec) cell_opt_direct_lbfgs.inp -35.644084204189461 OK ( 0.62 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653536 OK ( 5.74 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084166090387 OK ( 1.72 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938370 OK ( 3.52 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204337304 OK ( 2.62 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084202297414 OK ( 1.58 sec) cs_geo_opt_bfgs.inp -34.165775691654972 OK ( 0.87 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242022 OK ( 0.68 sec) cs_geo_opt_cg_fit.inp -34.165775838192253 OK ( 1.26 sec) cs_geo_opt_cg_gold.inp -34.165775835825642 OK ( 1.40 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.46 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.13 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048999 OK ( 0.82 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578740 OK ( 2.32 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212178 OK ( 0.59 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.80 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701580073 OK ( 1.20 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859425898 OK ( 1.98 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865577358 OK ( 1.83 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395820663710 OK ( 1.25 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266412 OK ( 0.66 sec) cell_sym_cubic.inp -129.122479135755384 OK ( 1.73 sec) cell_sym_hexagonal.inp -129.052065330000744 OK ( 2.19 sec) cell_sym_monoclinic.inp -129.286370322206125 OK ( 2.09 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702923796 OK ( 1.76 sec) cell_sym_none.inp -129.286370292035485 OK ( 2.14 sec) cell_sym_orthorhombic.inp -129.286369453571410 OK ( 1.93 sec) cell_sym_rhombohedral.inp -129.034371050831538 OK ( 1.76 sec) cell_sym_tetragonal_ab.inp -129.236924353960262 OK ( 1.83 sec) cell_sym_tetragonal_ac.inp -129.221951282593182 OK ( 1.72 sec) cell_sym_tetragonal_bc.inp -129.123186086819430 OK ( 1.61 sec) cell_sym_tetragonal.inp -129.236924324209127 OK ( 1.91 sec) cell_sym_triclinic.inp -129.286370318047943 OK ( 2.12 sec) cell_opt_constraint_none.inp -1210.562919202165403 OK ( 1.40 sec) cell_opt_constraint_xy.inp -1210.460826328480380 OK ( 1.31 sec) cell_opt_constraint_z.inp -1210.524637046904900 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-opt (70 of 259) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt-stda (77 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 60.56 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/SE/regtest-force-mixing (73 of 259) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-libxc (78 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/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 ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.04 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.04 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195058 OK ( 13.35 sec) 3H2_PBE.inp -0.79527067237622 OK ( 22.81 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 13.49 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 24.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-xc (74 of 259) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-2-2 (79 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055962 OK ( 7.88 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 6.97 sec) H2O-ls-emd-ngs.inp -17.02550719537817 OK ( 5.09 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 3.16 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 6.75 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 2.88 sec) H2O-ls-emd-scf-restart.inp -17.08906866055962 OK ( 3.15 sec) H2O-ls-emd-mcweeny.inp -17.08906866055962 OK ( 7.84 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336597 OK ( 2.98 sec) emd-KG.inp -18.11820168769539 OK ( 3.88 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 3.40 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.93 sec) H2O-ls-emd-mixing.inp -17.08894042536570 OK ( 12.46 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816928 OK ( 32.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ls-rtp (72 of 259) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-1 (80 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 4.45 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 4.26 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 9.57 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 9.98 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 4.42 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 4.73 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 10.27 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 4.52 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 4.90 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 7.94 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 10.46 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 8.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt (76 of 259) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-6-2 (81 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071329 OK ( 14.93 sec) CH3-PBE0.inp -7.36936246287984 OK ( 13.69 sec) CH3-PBE0_TC.inp -7.35880126707155 OK ( 19.25 sec) CH4-HSE06.inp -8.07752172778828 OK ( 11.26 sec) CH4-HSE06_2.inp -8.07752172778826 OK ( 12.31 sec) CH4-HSE06_TC_2.inp -8.07752172778827 OK ( 15.51 sec) CH4-rsLDA.inp -8.07876568953460 OK ( 12.04 sec) CH4-PBE0.inp -8.07859057522795 OK ( 11.61 sec) CH4-PBE0_TC.inp -8.06493647354342 OK ( 14.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-wfn-fitting (75 of 259) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-12 (82 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886991 OK ( 34.74 sec) H2O_mixed_periodic_planar.inp -17.23057683721644 OK ( 37.55 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 15.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-2-2 (79 of 259) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lvlshift (83 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 13.55 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 12.82 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 13.36 sec) si8_noort_broy_wc_direct_ene.inp 555.1771778350 OK ( 13.36 sec) si8_lsd_broy_stm.inp -30.92831595126390 OK ( 6.17 sec) si8_lsd_broy_wc_ene.inp 1440.4655686889 OK ( 5.34 sec) si8_lsd_broy_wc.inp 2032.3788482328 OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-6-2 (81 of 259) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-plus_u (84 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 16.75 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 28.88 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 15.97 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 2.95 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 2.96 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 8.90 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 14.54 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 7.97 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 10.01 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 9.48 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 7.02 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 8.36 sec) water_xTB.inp 0.185374E+00 OK ( 11.20 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 11.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-tddfpt-stda (77 of 259) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-1-3 (85 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 5.58 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 14.70 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 13.60 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 19.39 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 3.67 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997484 OK ( 4.28 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455845 OK ( 18.60 sec) H2O-tpssx_libxc.inp -33.88300963208538 OK ( 3.96 sec) diamond_br89_libxc_uks.inp -11.06581614908340 OK ( 33.37 sec) diamond_br89_libxc.inp -11.06581614908339 OK ( 16.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-libxc (78 of 259) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-4 (86 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 8.00 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.49 sec) c2h2-gpw-off.inp -12.47387109223792 OK ( 8.29 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.55 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 8.26 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.16 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 8.79 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lvlshift (83 of 259) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-1 (87 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 10.96 sec) Ar_mixed_planar.inp -21.07446762463940 OK ( 10.00 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739740 OK ( 4.26 sec) Ar_spatial_dep_dielec.inp -33.08869360711058 OK ( 11.74 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132742 OK ( 18.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-1-3 (85 of 259) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gw-ic-model (88 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205331123 OK ( 1.41 sec) H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 7.09 sec) H2O-qmmm-gauss-2.inp -16.86188849952071 OK ( 2.29 sec) H2O-qmmm-gauss-3.inp -16.83342020737314 OK ( 2.48 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 4.32 sec) H2O-qmmm-gauss-5.inp -16.86188849952041 OK ( 1.87 sec) H2O-qmmm-gauss-6.inp -16.78375982393499 OK ( 2.13 sec) H2O-qmmm-gauss-7.inp -16.89896479548592 OK ( 2.19 sec) H2O-qmmm-gauss-8.inp -16.87501328403119 OK ( 2.20 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 1.95 sec) H2O-qmmm-gauss-10.inp -16.76034008277608 OK ( 1.90 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.61 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 1.98 sec) H2O-qmmm-gauss-13.inp -16.67363982385173 OK ( 2.75 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 3.78 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 5.94 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.15 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.13 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.91 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 4.57 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 3.86 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136609 OK ( 30.75 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358948 OK ( 40.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-1 (80 of 259) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-md (89 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 16.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gw-ic-model (88 of 259) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-1 (90 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.33 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.31 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.38 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.43 sec) water_massive.inp -0.643671130284E+01 OK ( 0.75 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.60 sec) acn-3.inp - OK ( 1.02 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.45 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.50 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.38 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.38 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.98 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.36 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.78 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.03 sec) test_ub2.inp 2.580760859555949 OK ( 0.03 sec) mfi.inp 0.433855168086E+00 OK ( 0.73 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.17 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.12 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.12 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.37 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.41 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.34 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.29 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.91 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.12 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.97 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.91 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.95 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.95 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.91 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.50 sec) interface.inp -0.582242994901E+00 OK ( 0.30 sec) interface-2.inp - OK ( 0.30 sec) mfi_geo.inp 0.1229559807 OK ( 0.61 sec) mfi_geo2.inp 0.0119785072 OK ( 1.05 sec) mfi_geo3.inp 0.0000039863 OK ( 1.64 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.56 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.50 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.62 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.54 sec) argon_opt_cell.inp -0.1961397981 OK ( 15.85 sec) argon_opt_cell_ks.inp -0.1951755690 OK ( 11.47 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.80 sec) Si_tersoff.inp -4.9278652447 OK ( 4.47 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.61 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.61 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.03 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-12 (82 of 259) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-mp2 (91 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 7.07 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825750 OK ( 7.13 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541993 OK ( 7.44 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825750 OK ( 7.43 sec) MD-1.inp -8.09070010053867 OK ( 22.11 sec) MD-2_OT.inp -8.08815690682739 OK ( 18.48 sec) MD-2_no_OT.inp -8.08817594705228 OK ( 17.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-4 (86 of 259) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-2 (92 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 5.67 sec) H2O-rks-otcg.inp 0.00810424619690 OK ( 5.67 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 5.21 sec) H2O-uks-otcg.inp 0.00708256744960 OK ( 7.40 sec) H2O-rks-diag-mulliken.inp 0.04016461164817 OK ( 6.07 sec) H2O-rks-otcg-mulliken.inp 0.04016161480752 OK ( 5.98 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 5.81 sec) H2O-uks-otcg-mulliken.inp 0.04340807277285 OK ( 7.03 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 5.05 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 5.99 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 5.86 sec) H2O-uks-otcg-lowdin.inp 0.03279099850965 OK ( 6.83 sec) H2O-rks-u_ramping.inp 0.04016157906614 OK ( 9.33 sec) H2O-uks-u_ramping.inp 0.04016672556372 OK ( 13.28 sec) H2O-rks-u_ramping_reset.inp 0.04016030371660 OK ( 10.97 sec) H2O-uks-u_ramping_reset.inp 0.04016518517958 OK ( 14.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-plus_u (84 of 259) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nonortho (93 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207358777 OK ( 13.83 sec) almo-md-full-x-then-scf.inp -136.986095054993484 OK ( 20.75 sec) almo-md-no-aspc.inp -136.473484272131628 OK ( 8.88 sec) xalmo-scf-md.inp -136.705599283543108 OK ( 13.26 sec) almo-md.inp -136.622582484212671 OK ( 9.08 sec) almo-md-wannier.inp -136.473478973447357 OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-md (89 of 259) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-4 (94 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324503 OK ( 11.21 sec) RI_MP2_H2O_MME.inp -17.054236987682280 OK ( 7.23 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837360 OK ( 14.13 sec) RI_MP2_CH3.inp -7.284101370683596 OK ( 10.09 sec) opt_basis_O_ext_init.inp -0.09704622632118 OK ( 9.85 sec) opt_basis_O_auto_gen.inp -0.09700205136708 OK ( 9.48 sec) opt_basis_O_num_func.inp -0.09706589278163 OK ( 9.12 sec) RI_MP2_CH3_auto.inp -7.283986189880860 OK ( 9.89 sec) RI_MP2_H2O_svd.inp -17.049450983956834 OK ( 7.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-mp2 (91 of 259) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/SE/regtest (95 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916424 OK ( 1.72 sec) H2_pao_exp.inp -1.160920889695198 OK ( 24.78 sec) H2_pao_fock.inp -1.160920879047705 OK ( 21.50 sec) H2_pao_rotinv.inp -1.160920882476108 OK ( 5.72 sec) H2_pao_gth.inp -1.160920853941132 OK ( 12.91 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 6.98 sec) H2_pao_exp_checkgrad.inp - OK ( 3.81 sec) H2_pao_fock_checkgrad.inp - OK ( 6.50 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.45 sec) H2_pao_gth_checkgrad.inp - OK ( 13.69 sec) H2_pao_fock_checkforces.inp - OK ( 4.58 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.97 sec) H2O_hybrid_ML.inp -17.187378917570705 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-1 (90 of 259) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-7-2 (96 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nonortho graphite.inp -0.195249325147E+02 OK ( 3.42 sec) graphite2.inp -0.197272966927E+02 OK ( 3.98 sec) graphite3.inp -0.195249325155E+02 OK ( 3.67 sec) graphite-stm.inp - OK ( 18.53 sec) graphite-lumo.inp -15.517030 OK ( 7.00 sec) graph_b111.inp 2.15956188E+01 OK ( 15.13 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 16.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nonortho (93 of 259) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-uks-1 (97 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562438 OK ( 7.04 sec) almo-no-deloc.inp -137.557304847840413 OK ( 6.06 sec) s-almo-no-deloc.inp -376.100811039361759 OK ( 18.72 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343508 OK ( 16.75 sec) FH-chain.inp -98.108319996509096 OK ( 8.14 sec) ion-pair.inp -115.006279639495489 OK ( 39.06 sec) LiF.inp -127.539319485673545 OK ( 17.47 sec) zero-electron-frag.inp -98.728605260076549 OK ( 14.42 sec) matrix-iterate.inp -127.379124535159349 OK ( 17.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-2 (92 of 259) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-periodic (98 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-1 Ac.inp -24338.791030113938 OK ( 0.12 sec) Ag.inp -5315.691187428847 OK ( 0.41 sec) Al.inp -242.815232497790 OK ( 0.26 sec) Am.inp -30427.792798441536 OK ( 0.42 sec) Ar.inp -526.694446799818 OK ( 0.23 sec) As.inp -2260.822276847672 OK ( 0.34 sec) At.inp -21838.167125322696 OK ( 0.08 sec) Au.inp -19017.203789898002 OK ( 0.16 sec) Ba.inp -8135.267022793051 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252278 OK ( 0.51 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137078 OK ( 0.23 sec) Br.inp -2573.230344502083 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522522 OK ( 0.04 sec) Ce.inp -7580.953295739583 OK ( 0.18 sec) Cf.inp -32945.088998310457 OK ( 0.13 sec) C.inp -37.800453482379 OK ( 0.24 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504854855 OK ( 0.12 sec) Co.inp -1380.064008932944 OK ( 0.21 sec) Cr.inp -1048.280115347599 OK ( 0.27 sec) Cs.inp -7783.852858866917 OK ( 0.35 sec) Cu.inp -1660.947580362261 OK ( 0.38 sec) Dy.inp -12424.359254432286 OK ( 0.29 sec) Er.inp -13365.376348109574 OK ( 0.25 sec) Es.inp -28975.418149043067 OK ( 0.04 sec) Eu.inp -11038.900942216123 OK ( 0.29 sec) Fe.inp -1269.185907354047 OK ( 0.10 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344768 OK ( 0.23 sec) Fr.inp -24256.533496930024 OK ( 0.26 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791554 OK ( 0.20 sec) Ge.inp -2076.605271023546 OK ( 0.53 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084755 OK ( 0.14 sec) Hg.inp -18489.969415112191 OK ( 0.48 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656379 OK ( 0.28 sec) I.inp -6277.337937891358 OK ( 0.03 sec) In.inp -5742.002592064529 OK ( 0.32 sec) Ir.inp -16809.392853649337 OK ( 0.38 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503372 OK ( 0.07 sec) La.inp -8907.178393447979 OK ( 0.11 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558718 OK ( 0.17 sec) Lu.inp -13847.754838319994 OK ( 0.14 sec) Md.inp -32034.920390459200 OK ( 0.18 sec) Mg.inp -199.838235999809 OK ( 0.04 sec) Mn.inp -1148.426745992359 OK ( 0.22 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.58 sec) Nb.inp -3788.706944734593 OK ( 0.22 sec) Nd.inp -9285.360557295480 OK ( 0.54 sec) Ne.inp -128.741292431383 OK ( 0.40 sec) Ni.inp -1507.584369129009 OK ( 0.39 sec) N.inp -54.324392743876 OK ( 0.15 sec) No.inp -32781.062987846963 OK ( 0.20 sec) Np.inp -26324.227023421845 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.12 sec) Os.inp -16293.593739778868 OK ( 0.20 sec) Pa.inp -25009.637645804323 OK ( 0.22 sec) Pb.inp -19523.620036653563 OK ( 0.37 sec) Pd.inp -4937.941493761921 OK ( 0.39 sec) P.inp -341.025422074613 OK ( 0.66 sec) Pm.inp -9651.249736044907 OK ( 0.27 sec) Po.inp -20670.502303047528 OK ( 0.20 sec) Pr.inp -8895.969300207918 OK ( 0.16 sec) Pt.inp -16995.855824396451 OK ( 0.14 sec) Pu.inp -27028.459891878854 OK ( 0.49 sec) Ra.inp -14723.104398983774 OK ( 0.10 sec) Rb.inp -2936.319637163680 OK ( 0.47 sec) Re.inp -15779.783125021513 OK ( 0.12 sec) Rh.inp -4682.991529519683 OK ( 0.13 sec) Rn.inp -21819.776384259414 OK ( 0.51 sec) Ru.inp -4438.882360361503 OK ( 0.19 sec) Sb.inp -6310.230407621431 OK ( 0.20 sec) Sc.inp -758.665287388329 OK ( 0.22 sec) Se.inp -2401.120959563852 OK ( 0.29 sec) Si.inp -289.360567005379 OK ( 0.25 sec) S.inp -398.093297681922 OK ( 0.22 sec) Sm.inp -10038.122558654837 OK ( 0.38 sec) Sn.inp -6019.814831869676 OK ( 0.24 sec) Sr.inp -3129.388218546494 OK ( 0.20 sec) Ta.inp -14795.474901677399 OK ( 0.22 sec) Tb.inp -11229.649115708396 OK ( 0.17 sec) Tc.inp -4206.714144398883 OK ( 0.13 sec) Te.inp -6614.277191170426 OK ( 0.30 sec) Th.inp -24362.665311390025 OK ( 0.38 sec) Ti.inp -849.069869775764 OK ( 0.33 sec) Tl.inp -18964.980392422687 OK ( 0.14 sec) Tm.inp -12943.673231341283 OK ( 0.41 sec) U.inp -25598.130377186186 OK ( 0.69 sec) V.inp -941.660675122607 OK ( 0.09 sec) W.inp -15283.018032218424 OK ( 0.28 sec) Xe.inp -5307.534782330845 OK ( 0.21 sec) Yb.inp -13395.794054369208 OK ( 0.15 sec) Y.inp -3333.557345854179 OK ( 0.14 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697584 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-1 (87 of 259) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-4 (99 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-4 CO.inp -111.98853660284649 OK ( 2.32 sec) CO_xastpxfh.inp -92.34078808086271 OK ( 9.49 sec) CO_xastpxfh_locall.inp -92.76703520816095 OK ( 8.98 sec) CO_xastpxfh_150Ry.inp -92.84739365620356 OK ( 9.63 sec) CO_xastpxfh_pdos.inp -92.34078808086271 OK ( 16.00 sec) H2O_gpw.inp -17.10774257570860 OK ( 6.51 sec) Ne-BP.inp -128.04346037104088 OK ( 2.47 sec) H2O_gpw_full_gapw.inp -17.10774257570860 OK ( 6.94 sec) H2O_Onopaw.inp -17.10774257570860 OK ( 6.66 sec) H2O_allnopaw.inp -16.14000416642343 OK ( 17.81 sec) H2O_Hnopaw_pp.inp -14.67461500143777 OK ( 4.24 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.57 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.72 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.55 sec) H2O_Onopaw_gop.inp -17.10699808931152 OK ( 5.86 sec) Fe.inp -1169.32261586005825 OK ( 3.67 sec) H2O_constant_extpot_GAPW.inp -17.15693243216068 OK ( 4.45 sec) H2O_uniform_efield_GAPW.inp -17.15696477358628 OK ( 6.09 sec) O2_xas_beta_spin.inp -20.79715367779688 OK ( 7.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-4 (94 of 259) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw (100 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 2.25 sec) mol.inp -0.713831957463E+02 OK ( 15.07 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.46 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.45 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.85 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.58 sec) water_3_fdbg.inp -348.94150458005095 OK ( 4.58 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 4.35 sec) water_3_full.inp -12.8190719912 OK ( 2.84 sec) water_3_full_num.inp -12.8190719693 OK ( 2.63 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 9.20 sec) water_3_walls.inp -0.127764135533E+02 OK ( 10.28 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 10.10 sec) zwitt.inp -0.336338875788E+02 OK ( 7.66 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 6.34 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 6.11 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.37 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/SE/regtest (95 of 259) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-6 (101 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.70 sec) CH4-PBE0_TC.inp -7.94392207394990 OK ( 5.41 sec) CH3-PBE0_TC.inp -7.34351803811807 OK ( 7.91 sec) CH3-PBE0_TC_LRC.inp -7.35848767039028 OK ( 9.74 sec) CH4-PBE0_TC_LRC.inp -7.96099821193443 OK ( 6.38 sec) farming-1.inp - OK ( 11.09 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853258 OK ( 3.50 sec) Ne-periodic-shortrange.inp -772.98184640121042 OK ( 7.20 sec) wB97X-V.inp -1.11098988553847 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-4 (99 of 259) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-1 (102 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 4.08 sec) H2O-trunc-auto.inp -75.99943504501107 OK ( 3.66 sec) H2O-coul-0.inp -76.02314790926955 OK ( 3.43 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 6.17 sec) CH3-trunc-auto.inp -39.13005530688503 OK ( 6.47 sec) CH3-trunc-1.inp -39.36116309718753 OK ( 7.99 sec) CH3-trunc-auto-md.inp -0.387264302008E+02 OK ( 12.46 sec) CH3-coul-0.inp -39.39910229689172 OK ( 7.46 sec) h2o-respa.inp -76.02310918726202 OK ( 21.93 sec) h2o-respa_restart.inp -76.02267217092280 OK ( 14.20 sec) H2O-id-auto.inp -88.00800458675097 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-periodic (98 of 259) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-cdft (103 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.43 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.33 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.51 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.61 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.72 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741809 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.73 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535765 OK ( 0.53 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997935 OK ( 0.56 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 ( 0.61 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105920 OK ( 0.73 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.62 sec) UO2-switch2binary_restart-1.inp -77.426302152735062 OK ( 0.74 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.72 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358750 OK ( 0.75 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737816 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.92 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 1.14 sec) UO2-2x2x2-genpot_units.inp -77.461096432231145 OK ( 0.77 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232780 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309429 OK ( 0.70 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722132 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 0.95 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.54 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 0.71 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.65 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 0.96 sec) UO2-2x2x2-cascade-1.inp -77.223324647988363 OK ( 2.08 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232780 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543772 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915607 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.63 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070509 OK ( 0.67 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069244 OK ( 0.46 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070594 OK ( 0.48 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 0.94 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851665 OK ( 0.46 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854592 OK ( 0.40 sec) UO2-4x4x4-fixd.inp -619.588154772237090 OK ( 0.82 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.01 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.10 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.21 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-7-2 (96 of 259) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-2-2 (104 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 12.52 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 14.28 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 12.09 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 6.11 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 14.84 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 15.06 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 15.19 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 14.92 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 13.66 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 15.43 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 15.11 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 15.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-uks-1 (97 of 259) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-1 (105 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940754 OK ( 5.09 sec) HeH-water-cdft-state-1.inp - OK ( 9.25 sec) HeH-water-cdft-state-2.inp - OK ( 7.73 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 2.32 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 3.60 sec) HeH-water-mixed-cdft-3.inp -2.564762048062129 OK ( 5.05 sec) HeH-water-mixed-cdft-4.inp -2.564762047974615 OK ( 10.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-cdft (103 of 259) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-1-1 (106 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414041 OK ( 1.93 sec) H2O-gapw-all.inp -75.88129901177525 OK ( 2.15 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 2.11 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 2.19 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 3.46 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 3.13 sec) H2S-gapw.inp -11.26886317831713 OK ( 2.22 sec) HF_gapw_all_LB.inp -98.78814781393460 OK ( 2.08 sec) OF_gapw_all_lsd_LB.inp -174.10093735008689 OK ( 4.13 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.85 sec) He2-all.inp -5.00398521082517 OK ( 2.07 sec) He2-all-md.inp -5.02915069972224 OK ( 4.33 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 2.11 sec) H2O-gapw-all_noortho.inp -75.88145710711737 OK ( 3.15 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.34 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.58 sec) Be_GAPW.inp -14.78558413889677 OK ( 1.52 sec) Na_atom.inp -154.80563563673107 OK ( 7.37 sec) h2o_dist.inp -17.10541211309452 OK ( 2.59 sec) H2S-gapw-gop.inp -11.25667348799383 OK ( 3.69 sec) H2S-gapw-ot.inp -11.03318649928834 OK ( 4.23 sec) H2S-gapw-gop-ot.inp -11.25777225805283 OK ( 5.15 sec) xrd.inp - OK ( 1.99 sec) HF_gapw_TPSS.inp -100.48458714805783 OK ( 17.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw (100 of 259) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-4 (107 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725446034 OK ( 6.87 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266031 OK ( 7.26 sec) Ar_mixed_cuboidal.inp -21.07447022552281 OK ( 9.36 sec) Ar_mixed_cylindrical.inp -21.07447169544829 OK ( 9.57 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467271 OK ( 4.01 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467269 OK ( 3.71 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550721 OK ( 5.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-1-1 (106 of 259) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kind (108 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.40 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.52 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 6.23 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 6.39 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 4.06 sec) no-gapw-1.inp 0.239535E+04 OK ( 12.07 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.40 sec) no-gapw-3.inp 0.135134E+05 OK ( 6.77 sec) no-gapw-4.inp 0.329469E+03 OK ( 11.19 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.64 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.70 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 6.53 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 13.58 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 13.22 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.92 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.83 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.54 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.22 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 7.81 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.50 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.27 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-6 (101 of 259) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-polar (109 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005855 OK ( 13.28 sec) H2_dist_0.9_pao.inp -1.153696829899708 OK ( 13.96 sec) H2_dist_1.2_pao.inp -1.105593015895808 OK ( 10.61 sec) H2_dist_0.9_GP.inp -1.153605590904867 OK ( 1.41 sec) H2_dist_0.9_NN.inp -1.153602373735502 OK ( 2.92 sec) H2_dist_0.9_LAZY.inp -1.153510619359539 OK ( 1.51 sec) H2_GP_pot_checkforces.inp - OK ( 5.03 sec) H2_GP_overlap_checkforces.inp - OK ( 4.13 sec) H2_GP_r12_checkforces.inp - OK ( 4.61 sec) H2_LAZY_checkforces.inp - OK ( 4.91 sec) H2_NN_r12_checkforces.inp - OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-4 (107 of 259) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-5 (110 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kind ch2o_1.inp -22.56644338703077 OK ( 2.52 sec) ch2o_2.inp -22.56644338703077 OK ( 2.54 sec) ch2o_3.inp -59.93603129436893 OK ( 2.93 sec) ch2o_4.inp -59.93603129436893 OK ( 2.70 sec) ch2o_5.inp -22.56644338703077 OK ( 2.47 sec) ch2o_6.inp -59.93603129436882 OK ( 2.39 sec) ch2o_7.inp -22.56644338703077 OK ( 2.87 sec) ch2o_8.inp -22.56644338703077 OK ( 2.40 sec) ch2o_9.inp -22.56644338703077 OK ( 2.53 sec) H2_upf.inp -1.13501864732242 OK ( 5.04 sec) H2O_upf.inp -17.11481212389197 OK ( 8.90 sec) CH2O_upf.inp -22.74202736197166 OK ( 12.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-kind (108 of 259) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-1 (111 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.98 sec) h2o_LRraman_loc.inp 0.00915 OK ( 7.50 sec) h2o_LRraman_noort.inp 0.02330 OK ( 4.50 sec) H2O_md_polar.inp 0.63564 OK ( 19.04 sec) xTB_LRraman.inp 0.80485 OK ( 1.43 sec) xTB_LRraman_loc.inp 0.80485 OK ( 1.40 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-polar (109 of 259) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-2 (112 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 4.23 sec) H2O-print.inp -17.13993294347305 OK ( 8.97 sec) H2O-OT-1.inp -17.13993288711848 OK ( 5.33 sec) H2O-OT-2.inp -17.13993271169256 OK ( 4.97 sec) H2O-OT-3.inp -17.14010565296124 OK ( 7.90 sec) H2O-OT-4.inp -17.13983663796187 OK ( 4.51 sec) H2O-OT-5.inp -17.14028120016574 OK ( 4.15 sec) H2O-OT-6.inp -17.14023441038943 OK ( 6.00 sec) H2-1.inp -0.81434928939885 OK ( 2.05 sec) H2-2.inp -0.80551808334119 OK ( 1.94 sec) H2-3.inp -0.81893458480537 OK ( 1.90 sec) Ar-14.inp -20.95260103651540 OK ( 1.20 sec) Ar-15.inp -20.94915328744438 OK ( 2.82 sec) Ar-16.inp -20.95260103651540 OK ( 1.11 sec) Ar-17.inp -20.94915310647806 OK ( 2.85 sec) Ar-18.inp -20.95260103651540 OK ( 1.20 sec) Ar-19.inp -20.94915329488923 OK ( 3.10 sec) Ar-20.inp -20.95260103651539 OK ( 1.17 sec) Ar-21.inp -20.94915329581156 OK ( 2.79 sec) H2O-7.inp -16.61131960956055 OK ( 2.90 sec) H2O-8.inp -16.81098263922691 OK ( 6.33 sec) H2O-9.inp -16.81101028393627 OK ( 5.30 sec) H2O-10.inp -16.81101154661030 OK ( 5.50 sec) H2O-OT-ASPC-1.inp -17.13993294752105 OK ( 6.33 sec) H2O-OT-ASPC-2.inp -17.13994191008365 OK ( 5.18 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 5.99 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 5.98 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 4.51 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 4.56 sec) H2O-bs_input.inp -17.13993294347305 OK ( 3.94 sec) H2O-broyden-1.inp -17.16150836032287 OK ( 6.54 sec) H2O-broyden-2.inp -17.16049547946150 OK ( 6.38 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 8.00 sec) H2O-magnetic.inp 0.00000000 OK ( 6.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-1 (102 of 259) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-1 (113 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258496 OK ( 17.73 sec) ZrF2-PM6.inp -986.05934590959760 OK ( 6.06 sec) Hg_cat.inp -17.60873200000000 OK ( 0.45 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.21 sec) Fe2.inp -841.18110698087833 OK ( 1.08 sec) FeC.inp -545.05816363206463 OK ( 1.59 sec) FeH_1cat.inp -427.83088810217509 OK ( 1.34 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.80 sec) FeH_8cat.inp -46.77363824958213 OK ( 0.96 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.07 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 16.17 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488259451 OK ( 16.30 sec) CH3Cl2.inp -675.24590158166950 OK ( 5.19 sec) c2h5cl.inp -567.95662868872773 OK ( 21.72 sec) sio2.inp -655.26147156431875 OK ( 9.89 sec) stp1.inp -1789.84713338782717 OK ( 3.61 sec) stp2.inp -1866.80999960498229 OK ( 2.95 sec) stp3.inp -1830.57737362865964 OK ( 3.27 sec) stp4.inp -1855.59205973408143 OK ( 3.13 sec) stp6.inp -1789.84713338782717 OK ( 2.89 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 4.33 sec) zn_1w_debug.inp -329.29454943667679 OK ( 18.29 sec) H2O-32.inp -10178.11028409520804 OK ( 3.12 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 1.10 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.84 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.93 sec) 2h2o_disp3.inp -649.14047694570991 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-2-2 (104 of 259) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-4 (114 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-1 CO.inp -110.24233125201391 OK ( 1.85 sec) CO_xastphh.inp -100.25171072116532 OK ( 8.29 sec) CO_xastphh_r.inp -90.51322995242276 OK ( 8.08 sec) CO_xastpfh.inp -79.09997117400135 OK ( 8.20 sec) CH3SH_xastpfh_overlap.inp -430.51912534155099 OK ( 29.74 sec) CH3SH_xastpfh_list.inp -430.51907934798214 OK ( 15.35 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 7.82 sec) c8_pmix_gapw_all_xashh.inp -297.77088288776127 OK ( 19.96 sec) c8_broy_gapw_all.inp -303.76231051465896 OK ( 2.10 sec) c8_broy_gapw_all_xashh.inp -296.95066303780521 OK ( 23.89 sec) CO_xastpfh_gsot.inp -79.09997113686444 OK ( 12.56 sec) CO_xastpflex.inp -104.77564814878542 OK ( 9.22 sec) CO_xastpflex_c0.3l0.7.inp -96.35057388660482 OK ( 7.14 sec) CO_xastpflex_c0.3.inp -96.24333752598329 OK ( 7.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-1 (105 of 259) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-4 (115 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 9.11 sec) JAC_us.inp -0.123302841454E+03 OK ( 8.98 sec) JAC_gen.inp -0.125331681881E+03 OK ( 9.54 sec) arginine.inp 0.109450724370E+00 OK ( 0.28 sec) arginine0.inp 0.115267385339E+00 OK ( 0.21 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.19 sec) water_reord.inp 0.183700943310E-02 OK ( 1.08 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.53 sec) liquid.inp -0.857747949868E+02 OK ( 1.10 sec) wat125.inp -0.201482786158E+01 OK ( 0.52 sec) wat125_Tanneal.inp 125.767 OK ( 0.68 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.63 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.61 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.36 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.46 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.28 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.73 sec) acn-2.inp - OK ( 1.35 sec) H2OFe-5_75-2.inp - OK ( 0.55 sec) I3.inp 0.130398739829E+02 OK ( 0.42 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-5 (110 of 259) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-3 (116 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276420 OK ( 9.00 sec) CH3_GPW.inp -7.299545357478262 OK ( 15.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-3 (116 of 259) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sccs-2 (117 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703273 OK ( 12.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sccs-2 (117 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-3 (118 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845290 OK ( 5.89 sec) almo-guess.inp -137.653042892985866 OK ( 8.97 sec) almo-scf.inp -137.652214083394540 OK ( 9.50 sec) almo-d.inp -85.963944792963588 OK ( 18.36 sec) almo-fullx.inp -137.653899517154883 OK ( 7.15 sec) almo-fullx-then-scf.inp -137.653043387275460 OK ( 8.19 sec) almo-then-wannier.inp -137.653091045560529 OK ( 8.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-1 (113 of 259) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hole-funct (119 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.69 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.35 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.37 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.03 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.06 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 1.80 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 0.96 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.41 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.32 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.49 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.18 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.51 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.68 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.65 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.23 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.78 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.09 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.54 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.51 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.28 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.77 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.59 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.40 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.58 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.93 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.45 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.08 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-4 (114 of 259) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/MC/regtest (120 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 7.58 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 5.92 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 8.39 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 8.86 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 5.31 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.96 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 8.58 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 7.67 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 8.11 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 8.36 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 7.25 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 9.00 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.00 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 6.44 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 19.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-1 (111 of 259) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-2 (121 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 4.74 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 6.77 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 2.01 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 1.77 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 1.46 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605731051 OK ( 3.77 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.55 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835399 OK ( 6.06 sec) CH_GV09_1.0.inp -4.43307760726221 OK ( 7.84 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hole-funct (119 of 259) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-bs (122 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167792 OK ( 2.17 sec) N3-2.inp -29.65932125323270 OK ( 4.60 sec) N3-3.inp -29.49104040860832 OK ( 4.97 sec) N3-4.inp -29.21393266862604 OK ( 4.71 sec) N3-5.inp -29.50636857426553 OK ( 5.99 sec) N3-6.inp -29.47155900903398 OK ( 5.18 sec) N3-7.inp -29.34245996448587 OK ( 5.71 sec) N3-8.inp -27.49588880545382 OK ( 6.11 sec) N3-9.inp -29.51855316679231 OK ( 5.14 sec) N3-10.inp -29.76885496565192 OK ( 4.46 sec) H2O-sic-ad-1.inp -16.09479367271416 OK ( 2.58 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 4.39 sec) H-1.inp -0.48747822927140 OK ( 1.38 sec) H-2.inp -0.48747588716604 OK ( 0.96 sec) H2O-1.inp -15.42239209735921 OK ( 3.77 sec) H2O.inp -17.16150637179467 OK ( 4.60 sec) H2O-dist-1.inp -34.28553811389432 OK ( 2.51 sec) H2O-dist-2.inp -34.28553811389432 OK ( 2.71 sec) H2O-dist-3.inp -34.28553811389433 OK ( 2.84 sec) H2O-dist-4.inp -34.28553811389432 OK ( 2.35 sec) H2O-dist-8.inp -33.47012389901159 OK ( 1.35 sec) H2_trip.inp -0.71619563505474 OK ( 1.71 sec) C-sic-1.inp -5.25260234791280 OK ( 2.93 sec) C-sic-2.inp -5.28420620593517 OK ( 2.22 sec) C_ot.inp -5.33746454516257 OK ( 1.82 sec) C_fermi.inp -5.34109284627949 OK ( 1.54 sec) Al_fermi.inp -8.17296838739047 OK ( 3.70 sec) H2O-plan-2.inp - OK ( 5.24 sec) H2O-plan-3.inp - OK ( 7.27 sec) H2O-broy.inp -15.92280592863549 OK ( 4.72 sec) H2O-dist-17.inp -33.47012389901159 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-2 (112 of 259) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-filtermat (123 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668813051 OK ( 7.58 sec) Al2O3.inp -202.455703790501957 OK ( 17.30 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.11 sec) Co_complex.inp -134.129933981664180 OK ( 12.66 sec) N3_rp_md.inp -270.165560049582496 OK ( 30.56 sec) N3_dp_md.inp -270.165693708853951 OK ( 29.22 sec) N3_rp_dp_md.inp -270.165612978419460 OK ( 32.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-4 (115 of 259) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-4 (124 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.88 sec) MC_QS_restart.inp -51.34909000 OK ( 4.35 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.11 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.02 sec) GEMC_swap_box1.inp 0.55872200 OK ( 1.89 sec) canonical.inp 0.55333815 OK ( 0.11 sec) canonical_bias.inp 0.38566238 OK ( 0.41 sec) virial.inp -.723498E+03 OK ( 0.56 sec) hmc.inp -2.49775342 OK ( 9.22 sec) MC_QS_cluster.inp -123.50714373284481 OK ( 22.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/MC/regtest (120 of 259) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-7 (125 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.76 sec) H2O-32-dftb-ls-8.inp -65.156509052448328 OK ( 1.96 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 1.68 sec) H2_curvy-1.inp -27.808687287775619 OK ( 1.88 sec) H2_curvy-2.inp -27.808687287775619 OK ( 4.37 sec) H2_curvy-3.inp -27.808687287775619 OK ( 2.22 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 3.69 sec) H2O-ewindow-01.inp -17.178459065025763 OK ( 8.49 sec) H2O-dft-ecube.inp -51.496123149381326 OK ( 8.27 sec) H2O-dipole.inp 0.48621123 OK ( 4.99 sec) H2O-restart-write.inp -51.496123149381333 OK ( 6.33 sec) H2O-restart-read.inp -51.496123418414015 OK ( 4.41 sec) H2O-restart-read-curvy.inp -51.496124073690694 OK ( 5.56 sec) H2O-curvy-prop.inp -17.163926787927682 OK ( 5.98 sec) H2O-dftb-tc2-1.inp -65.156509348969891 OK ( 1.77 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 1.82 sec) ch4_DIIS-TRS4.inp -7.995026750654207 OK ( 3.71 sec) cho_DIIS-TRS4.inp -22.137028020221301 OK ( 4.74 sec) C_TRS4.inp -5.308569216026085 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-3 (118 of 259) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-pol (126 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641246838 OK ( 7.67 sec) Si_bulk8-2.inp -31.297821641271085 OK ( 7.76 sec) Si_bulk8-3.inp -31.297821641283111 OK ( 7.93 sec) Si_bulk8-4.inp -31.297821641276794 OK ( 8.47 sec) Si_bulk8-5.inp -31.297821642028826 OK ( 8.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-filtermat (123 of 259) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-6 (127 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833881561 OK ( 15.62 sec) cu2cl6_m3_std.inp -169.43148332195935 OK ( 14.24 sec) cu2cl6_m1_clp6cud9.inp -183.98920658858810 OK ( 15.17 sec) cu2cl6_m3_clp6cud9.inp -183.76051965977160 OK ( 14.94 sec) o2.inp -31.67129696553193 OK ( 15.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-bs (122 of 259) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-1-2 (128 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400299 OK ( 7.92 sec) si8_broy_kry.inp -31.06534449815997 OK ( 6.17 sec) si8_broy_kry_r.inp -31.06537126808383 OK ( 14.81 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 6.39 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 7.34 sec) si8_broy_lsd.inp -31.14863007679921 OK ( 5.38 sec) md-01.inp -0.116386167908E+01 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-7 (125 of 259) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-2-1 (129 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 8.42 sec) deca_cg.inp -0.710872118265617 OK ( 0.27 sec) deca_sc.inp -0.252779471272457 OK ( 0.45 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954741 OK ( 1.45 sec) nacl_sc.inp -160.303854183864075 OK ( 2.28 sec) quartz_cg.inp 0.110910625643E+02 OK ( 12.65 sec) quartz_sc.inp 0.110910625668E+02 OK ( 11.66 sec) flibe.inp -0.117512040363E+01 OK ( 0.15 sec) fli_small1.inp 1.310083443876858 OK ( 0.05 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-pol (126 of 259) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-vdw-corr-2 (130 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797674 OK ( 7.81 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672590 OK ( 7.92 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209139 OK ( 9.80 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230160 OK ( 3.89 sec) Ar_neumann.inp -21.07453252008635 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-1-2 (128 of 259) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sparsity (131 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743435 OK ( 4.52 sec) H2O-3.inp -23.374149178307562 OK ( 17.68 sec) N3-rp_colvar.inp -270.215634431174635 OK ( 29.46 sec) Periclase.inp -44.998481897029251 OK ( 5.70 sec) Periclase_2.inp -42.823082270928126 OK ( 9.99 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 4.96 sec) LM-KSDO.inp -5270.28169316254935 OK ( 16.72 sec) LM-KSDO-D.inp -5270.37710158085520 OK ( 19.31 sec) SiO2.inp -2190.75485629192099 OK ( 11.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-2 (121 of 259) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-2 (132 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.09 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.20 sec) JAC_distr.inp -0.123353543684E+03 OK ( 9.98 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.53 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.33 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.77 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.36 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.46 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.54 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.20 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.85 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.01 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.96 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.21 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.32 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.26 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.46 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.37 sec) cubane_15.inp 0.1143720633 OK ( 0.63 sec) cubane_0.inp 0.1143720633 OK ( 0.73 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.16 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.02 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.41 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 ( 0.07 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.27 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.34 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.28 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.34 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-6 (127 of 259) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-double-hybrid-2 (133 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.27 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 6.06 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 5.45 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 15.47 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.90 sec) c2h2_list-1.inp 0.287950E+03 OK ( 7.88 sec) no_list-1.inp 0.105739E+04 OK ( 12.90 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 18.78 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 24.32 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 10.18 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 5.00 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 7.58 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 17.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-4 (124 of 259) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest (134 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508284 OK ( 5.87 sec) H2O_DSD-BLYP.inp -76.311305833142654 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-double-hybrid-2 (133 of 259) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-1 (135 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587670 OK ( 3.62 sec) Ar-ref-2.inp -42.09263109461524 OK ( 4.17 sec) Ar-ref-3.inp -42.11488990470023 OK ( 8.19 sec) Ar-ref-4.inp -42.28547136845752 OK ( 9.79 sec) Ar-ref-5.inp -42.11488990470018 OK ( 5.79 sec) Ar-ref-6.inp -42.28547136845754 OK ( 6.05 sec) Ar-ref-7.inp -42.28547136845751 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sparsity (131 of 259) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-dm (136 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.37 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.78 sec) dftd3_t6.inp -84.2986351038 OK ( 5.66 sec) dftd3_t7.inp -84.2986244998 OK ( 5.11 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.92 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.48 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.93 sec) dftd3_t11.inp -84.2986400085 OK ( 5.76 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.54 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.54 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.72 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.60 sec) argon-vdW-DF1.inp -85.04054534692189 OK ( 1.95 sec) argon-vdW-DF2.inp -85.20254545254933 OK ( 2.02 sec) argon-vdW-DF-cx.inp -84.54205188165832 OK ( 1.98 sec) argon-vdW-DF1-C09.inp -84.50117957603341 OK ( 1.96 sec) argon-vdW-DF-optB88.inp -84.83650261177448 OK ( 2.42 sec) argon-vdW-DF-optPBE.inp -84.83934531955919 OK ( 2.85 sec) argon-vdW-DF2-b86r.inp -84.62927314675947 OK ( 1.95 sec) argon-vdW-DF-cx0p.inp -42.30331559084073 OK ( 10.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-vdw-corr-2 (130 of 259) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-md-extrap (137 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287978 OK ( 12.83 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371466 OK ( 13.61 sec) CH3-BP-CAUCHY.inp -7.36936246287978 OK ( 12.35 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 11.82 sec) CH4-BP-MO_DIAG.inp -8.07859057522795 OK ( 9.16 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522796 OK ( 8.50 sec) CH4-BP-NONE.inp -8.07630758920486 OK ( 9.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-2 (132 of 259) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-double-hybrid-3 (138 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.86 sec) c2h4.inp -311.78373390456755 OK ( 0.91 sec) ch2o.inp -475.58698781898659 OK ( 1.07 sec) ch4.inp -180.05471494670985 OK ( 0.85 sec) ch4-restart.inp -180.05471494670979 OK ( 0.71 sec) h2o.inp -348.56201315272000 OK ( 1.27 sec) h2o_lsd.inp -348.56201315083575 OK ( 1.93 sec) h2op.inp -325.35457974557704 OK ( 1.52 sec) hcn.inp -346.49686119222838 OK ( 0.89 sec) hf.inp -499.98506659307861 OK ( 1.44 sec) nh4.inp -256.98965446201584 OK ( 1.00 sec) st.inp -2068.33296097918947 OK ( 3.57 sec) ch4-ot.inp -180.05385433113011 OK ( 1.30 sec) h2o_lsd-ot.inp -348.56201309940371 OK ( 9.90 sec) O-ROKS.inp -316.09951999999998 OK ( 0.63 sec) O2-ROKS.inp -641.56947944509795 OK ( 1.37 sec) NO2-ROKS.inp -746.41195758854042 OK ( 1.84 sec) hf_z.inp -499.28113628477752 OK ( 1.62 sec) h2o_meta.inp -0.127588615393E+02 OK ( 8.40 sec) H2O-PDDG.inp -327.87747718063764 OK ( 1.05 sec) b2h6_pm6.inp -191.26932146375464 OK ( 1.38 sec) ch2o_pm6.inp -440.23051289700743 OK ( 1.32 sec) hcn_pm6.inp -314.52868313880822 OK ( 1.36 sec) md.inp -233.396761017515018 OK ( 4.20 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 1.21 sec) hcl.inp -279.22122951626682 OK ( 9.24 sec) hcl_ot.inp -279.22471953335156 OK ( 19.75 sec) hcl_z.inp -279.21403016786428 OK ( 7.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-2-1 (129 of 259) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-2-3 (139 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320068 OK ( 5.86 sec) CH3_B2PLYP_allelec.inp -39.834792818664013 OK ( 12.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-double-hybrid-3 (138 of 259) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-2-2 (140 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038392 OK ( 1.74 sec) H2-big-2.inp -27.808422055525515 OK ( 1.41 sec) H2-big-3.inp -27.808586398677384 OK ( 1.41 sec) H2-big-4.inp -27.808505168772420 OK ( 1.57 sec) H2-big-5.inp -18.233645147452197 OK ( 1.08 sec) H2-big-6.inp -18.233645147452197 OK ( 0.73 sec) H2-big-7.inp -27.808422055038399 OK ( 2.23 sec) H2-big-8.inp -27.808422055038392 OK ( 2.28 sec) H2-big-9.inp -27.808395635728719 OK ( 1.63 sec) H2-big-10.inp -27.861569203481722 OK ( 4.38 sec) H2-big-11.inp -27.861591032301789 OK ( 6.98 sec) H2-big-12.inp -27.808422055038392 OK ( 1.71 sec) H2O-32-se-ls-2.inp -91.844809918084721 OK ( 2.62 sec) H2-big-nimages.inp -27.808422055038399 OK ( 1.76 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 1.84 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 3.16 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-1 (135 of 259) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-epr-1 (141 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523581 OK ( 16.91 sec) CH3-BP-NONE_DM.inp -7.36784986947977 OK ( 15.53 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 16.63 sec) CH4-BP-NONE_DM.inp -8.07630758920503 OK ( 12.83 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 13.71 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825750 OK ( 7.03 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 7.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-dm (136 of 259) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-4 (142 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 36.27 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042298 OK ( 22.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ps-implicit-2-3 (139 of 259) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-3 (143 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 6.98 sec) H2O-meta.inp -17.16168353866058 OK ( 7.59 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 4.50 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 2.56 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 5.59 sec) H2O-meta_res3.inp -17.16211383662707 OK ( 5.74 sec) H2O-tpss.inp -34.47564039700902 OK ( 3.90 sec) H2O-tpss_new.inp -34.47564039700902 OK ( 3.74 sec) farming.inp - OK ( 3.47 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 6.75 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.95 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 5.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-2-2 (140 of 259) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-3 (144 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022219 OK ( 4.19 sec) extrap-2.inp -34.29743946996506 OK ( 4.11 sec) extrap-3.inp -34.29743946992978 OK ( 5.64 sec) extrap-4.inp -23.96820620700339 OK ( 4.43 sec) extrap-5.inp -34.29743946993001 OK ( 6.21 sec) extrap-6.inp -34.29743970376177 OK ( 4.66 sec) extrap-7.inp -24.76638357919046 OK ( 4.74 sec) extrap-8.inp -34.29743792263699 OK ( 4.05 sec) extrap-9.inp -34.29743942804315 OK ( 4.86 sec) extrap-10.inp -34.29743946992943 OK ( 6.27 sec) extrap-1-far.inp -34.03789069166115 OK ( 3.29 sec) extrap-2-far.inp -34.03789067208692 OK ( 2.81 sec) extrap-3-far.inp -34.03789067213858 OK ( 4.36 sec) extrap-4-far.inp -34.03789067210324 OK ( 2.79 sec) extrap-5-far.inp -34.03789067213854 OK ( 4.87 sec) extrap-6-far.inp -34.03789055570311 OK ( 3.09 sec) extrap-7-far.inp -34.03789064672499 OK ( 2.94 sec) extrap-8-far.inp -34.03789067213776 OK ( 2.90 sec) extrap-9-far.inp -34.03789088339521 OK ( 3.64 sec) extrap-10-far.inp -34.03789067213847 OK ( 4.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-md-extrap (137 of 259) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-excl-R (145 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.68 sec) c2h4.inp -311.78373390456755 OK ( 1.03 sec) ch2o.inp -475.58698781898789 OK ( 0.97 sec) ch4.inp -180.05471494670985 OK ( 0.99 sec) ch4-restart.inp -180.05471494670979 OK ( 0.77 sec) h2o.inp -348.56201315272006 OK ( 1.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 1.72 sec) h2op.inp -325.35457974557704 OK ( 1.47 sec) hcn.inp -346.49686119222838 OK ( 0.98 sec) hf.inp -499.98506659307861 OK ( 1.24 sec) nh4.inp -256.98965446201584 OK ( 1.04 sec) st.inp -2068.33296096796994 OK ( 2.87 sec) ch4-ot.inp -180.05385433113011 OK ( 1.41 sec) h2o_lsd-ot.inp -348.56201309940394 OK ( 8.43 sec) O-ROKS.inp -316.09951999999998 OK ( 0.48 sec) O2-ROKS.inp -641.56947944509830 OK ( 1.44 sec) NO2-ROKS.inp -746.41195754911439 OK ( 1.75 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.93 sec) h2op_2.inp -329.25843415922435 OK ( 2.97 sec) h2po4.inp -2630.34613336648363 OK ( 7.45 sec) geom.inp -5484.98115383714867 OK ( 13.15 sec) b2h6_pm6.inp -191.26932146375486 OK ( 1.15 sec) ch2o_pm6.inp -440.23051289700788 OK ( 1.84 sec) hcn_pm6.inp -314.52868313880754 OK ( 1.72 sec) H2O-MNDOD.inp -351.41062850631954 OK ( 1.44 sec) hcl.inp -277.98253318495534 OK ( 0.87 sec) brcl.inp -421.70439235613480 OK ( 1.07 sec) sih_x.inp -96.26092844300445 OK ( 0.64 sec) sih_y.inp -96.26092844300443 OK ( 0.69 sec) tio.inp -349.24954119989440 OK ( 1.27 sec) tio_noheader.inp -349.24954119989440 OK ( 1.14 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.80 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 1.04 sec) h2o_gks.inp -312.50238362395930 OK ( 0.74 sec) h2o_gks_p.inp -312.50255232278835 OK ( 2.56 sec) h2o_gks_e.inp -312.28506268669207 OK ( 1.84 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 1.39 sec) ice-ewald-nomol.inp -2502.02061965270286 OK ( 1.58 sec) ice-ewald-r_cut.inp -2502.01852258319013 OK ( 1.19 sec) dimer_atprop.inp -697.08211512091975 OK ( 4.24 sec) h2o_vib.inp 1922.908914 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest (134 of 259) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-3 (146 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 20.41 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 21.60 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 18.99 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 15.45 sec) H2Om.inp -75.90112324269150 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-epr-1 (141 of 259) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-excl-G (147 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.13 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.24 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.16 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.36 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.18 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.22 sec) al2o3.inp -0.281494799779E+03 OK ( 0.69 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.66 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.29 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.41 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.32 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.37 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.23 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.25 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.42 sec) NaCl.inp -0.754271873807E+02 OK ( 0.63 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.51 sec) water_2_TS.inp -0.0007023080 OK ( 1.75 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.79 sec) argon.inp -0.0001787063 OK ( 1.67 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 1.21 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 1.19 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.12 sec) agpt.inp -0.292077327941E+01 OK ( 0.53 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.05 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-3 (143 of 259) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-2 (148 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223443 OK ( 7.03 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401847 OK ( 3.45 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312665 OK ( 3.41 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702191 OK ( 8.72 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245522563 OK ( 4.73 sec) Li-hybrid-MCY3.inp -7.46323602712946 OK ( 12.37 sec) Ne-hybrid-MCY3.inp -128.86159937469668 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-3 (144 of 259) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lrigpw (149 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.19 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.78 sec) nh3-meta-ref.inp - OK ( 0.23 sec) nh3-meta-ref2.inp - OK ( 0.08 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.79 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.82 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.96 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.87 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.95 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.92 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.00 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.36 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.38 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.38 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.58 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.42 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.42 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.19 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.29 sec) loop.inp -0.110975214201E+01 OK ( 0.31 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.25 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.37 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.33 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.33 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.36 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.37 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.10 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.07 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.81 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.31 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.67 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.33 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.31 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.23 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.95 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.84 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.43 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.41 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.80 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.79 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.88 sec) nh3-meta-walks_2r.inp 0.146633526521E-01 OK ( 0.80 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.35 sec) lewis.inp -25.423499443424980 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-4 (142 of 259) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lrigpw-2 (150 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137119 OK ( 1.76 sec) C4H10-qmmm-gauss-1.inp -27.99615935897754 OK ( 1.52 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 1.96 sec) C4H10-qmmm-gauss-3.inp -16.28646466174804 OK ( 3.12 sec) C4H10-qmmm-gauss-4.inp -14.20640099562867 OK ( 2.70 sec) C4H10-qmmm-gauss-5.inp -14.20640099562889 OK ( 3.34 sec) C4H10-qmmm-gauss-6.inp -14.20640099562834 OK ( 3.13 sec) C4H10-qmmm-gauss-7.inp -14.93841856837002 OK ( 2.83 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.84 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 2.18 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 3.23 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.98 sec) sio2-qmmm-gauss-1.inp -487.25602648637908 OK ( 2.17 sec) sio2-qmmm-gauss-2.inp -487.31898448589357 OK ( 2.37 sec) sio2-qmmm-gauss-3.inp -488.02714102072406 OK ( 1.70 sec) constr.inp -28.2314151411 OK ( 5.63 sec) C4H10-qmmm-gauss-12.inp -14.20640099562828 OK ( 3.01 sec) constr_hb_mm.inp -30.72831524249791 OK ( 4.26 sec) constr_hb_qm.inp -30.55019251858342 OK ( 4.75 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-3 (146 of 259) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-3 (151 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731286392 OK ( 5.29 sec) H2_tz2p_lri_diag.inp -1.05776908392498 OK ( 2.43 sec) H2_tz2p_lri_ot.inp -1.10263848158217 OK ( 2.61 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.98 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 2.99 sec) O2_debug_ints.inp - OK ( 2.50 sec) H2O_lri_stress.inp -17.14960221355852 OK ( 3.95 sec) H2O_lri_inv_autoselect.inp -17.14529622380418 OK ( 2.26 sec) H2O_lri_shg.inp -10.25090613732592 OK ( 2.51 sec) H2O_lri_molopt.inp -17.16069054297528 OK ( 6.40 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lrigpw (149 of 259) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-3 (152 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600760708790 OK ( 6.54 sec) 2H2O_dpa_2.inp -34.38595909595811 OK ( 6.24 sec) 2H2O_dpa_3.inp -34.38555788524382 OK ( 6.76 sec) 2H2O_dpa_4.inp -34.32111648638935 OK ( 6.28 sec) 2H2O_dpa_5.inp -34.38555818302368 OK ( 10.57 sec) 2H2O_dpa_6.inp -34.32111654108522 OK ( 9.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lrigpw-2 (150 of 259) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gw-cubic (153 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.05 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.07 sec) He_4.inp -1.344280962964 OK ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.05 sec) F_1.inp -24.171954774816 OK ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.18 sec) F_3.inp -24.171954774816 OK ( 0.13 sec) F_4.inp -23.517790822115 OK ( 0.13 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868734 OK ( 5.07 sec) Ru.inp -15.9518066199 OK ( 1.56 sec) Ru_basis.inp -15.951806619855 OK ( 0.08 sec) Ru_conf.inp -15.9897774741 OK ( 2.62 sec) atom_1.inp -0.462506882641 OK ( 0.11 sec) atom_2.inp -0.356859139125 OK ( 0.15 sec) atom_3.inp -0.462506882641 OK ( 0.15 sec) atom_4.inp -0.146531730136 OK ( 0.08 sec) atom_5.inp -0.462506882641 OK ( 0.12 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.05 sec) slater_1.inp -526.292493965898 OK ( 0.03 sec) slater_2.inp -24.243036046114 OK ( 0.19 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.05 sec) slater_6.inp 3762956.0624435595 OK ( 0.16 sec) slater_7.inp -2.8616551247 OK ( 0.65 sec) slater_8.inp -0.1875976021 OK ( 0.04 sec) slater_9.inp -525.7615443522 OK ( 0.21 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751098 OK ( 2.67 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.17 sec) C_tpss.inp -37.801438870459 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-2 (148 of 259) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-double-hybrid-1 (154 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.12 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.16 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.15 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 -0.040180698535282 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.20 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.18 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.20 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-excl-R (145 of 259) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-4 (155 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.12 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.14 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 ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.18 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 ( 0.20 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.13 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.14 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 ( 0.20 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-excl-G (147 of 259) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-3 (156 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346210540205 OK ( 10.88 sec) H2O_B2PLYP.inp -76.294872753305029 OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-double-hybrid-1 (154 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-6-4 (157 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615062 OK ( 2.03 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 2.63 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 2.33 sec) HeH-mixed-cdft-1.inp 509.054275708199 OK ( 0.86 sec) HeH-mixed-cdft-2.inp 509.054275708199 OK ( 1.16 sec) HeH-mixed-cdft-3.inp 544.950180203697 OK ( 0.83 sec) HeH-mixed-cdft-11.inp 616.641603573711 OK ( 1.24 sec) HeH-mixed-cdft-4.inp -2.432588089626533 OK ( 1.22 sec) HeH-mixed-cdft-5.inp -2.432588089626534 OK ( 1.22 sec) HeH-mixed-cdft-6.inp -2.438344396867465 OK ( 2.35 sec) HeH-mixed-cdft-7.inp -2.438344396866999 OK ( 2.59 sec) HeH-mixed-cdft-12.inp -2.84548287253438 OK ( 0.95 sec) HeH-mixed-cdft-8.inp 509.054275708199 OK ( 1.30 sec) HeH-mixed-cdft-9.inp -2.432588089626534 OK ( 1.50 sec) HeH-mixed-cdft-10.inp -2.438344396867132 OK ( 3.06 sec) HeH-mixed-cdft-13.inp -2.84548287253438 OK ( 1.40 sec) HeH-mixed-cdft-14.inp -2.432588089626534 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-3 (152 of 259) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/LIBTEST (158 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 9.12 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522794 OK ( 9.74 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105876 OK ( 9.49 sec) CH4-BP-CAUCHY.inp -8.07859057522795 OK ( 9.19 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 9.06 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 6.74 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003746988 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-3 (151 of 259) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-5-vib (159 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464141 OK ( 10.06 sec) H2O_ADMM_MP2.inp -17.098151921308109 OK ( 19.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-4 (155 of 259) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-stress (160 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664236 OK ( 2.04 sec) c8_broy.inp -43.77621008751591 OK ( 2.39 sec) c8_broy_gop.inp -44.22132785401243 OK ( 4.59 sec) c8_broy_gapw.inp -41.31719460954854 OK ( 2.88 sec) c8_broy_gapw_gop.inp -41.82739236901020 OK ( 5.48 sec) Ne_nlcc_md.inp -70.15254024270638 OK ( 6.95 sec) c8_broy_elpa.inp -43.77621008751412 OK ( 2.53 sec) Ne_GAPW_nlcc_md.inp -70.17028025545584 OK ( 7.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-6-4 (157 of 259) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-1 (161 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 17.13 sec) ch3.inp 2.83902802E+01 OK ( 7.25 sec) ch4-admm.inp -7.10694506E+00 OK ( 12.79 sec) h2o.inp 1.26297506E+01 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-stress (160 of 259) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-4 (162 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.32 sec) wat_freq_norot.inp 1736.710173 OK ( 0.32 sec) wat_freq_freeze.inp -37.593284 OK ( 0.27 sec) wat_mode_sel.inp - OK ( 0.34 sec) wat_mode_sel_range.inp - OK ( 0.34 sec) wat_md_vib_init.inp 165.644 OK ( 0.29 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.35 sec) N3dye_geoopt.inp 0.5616272352 OK ( 18.95 sec) N3dye_vib_bfgs.inp 1503.828135 OK ( 2.14 sec) N3dye_vib_bfgs2.inp 1721.151830 OK ( 0.93 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.98 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.92 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.45 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.80 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-5-vib (159 of 259) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-2 (163 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.09 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.04 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.04 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.05 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.08 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.07 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.07 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 ( 0.04 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.10 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.05 sec) c_28_CoU.inp - OK ( 0.10 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.14 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.05 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.07 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.08 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-3 (156 of 259) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-3 (164 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287978 OK ( 11.54 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287977 OK ( 11.35 sec) CH3-BP-NONE.inp -7.36784986947976 OK ( 12.14 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 11.55 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702643 OK ( 12.36 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348367 OK ( 17.14 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 15.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-admm-1 (161 of 259) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-5 (165 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-3 CO.inp -113.27555193628869 OK ( 4.39 sec) CO_xastpxhh.inp -103.60211898341169 OK ( 12.48 sec) CO_xastpval.inp -113.27555193676102 OK ( 2.60 sec) CO_xastpxhh_loclist.inp -89.94440214383695 OK ( 7.74 sec) CO_xes_core1homo0.inp -112.77416154443685 OK ( 4.97 sec) CO_xes_core0.5.inp -103.51266887220288 OK ( 11.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-3 (164 of 259) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-laplace-mp2 (166 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/LIBTEST test_01.inp - OK ( 4.77 sec) test_02.inp - OK ( 0.77 sec) test_pw.inp - OK ( 0.14 sec) test_pw_02.inp - OK ( 0.05 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 5.94 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 0.13 sec) test_cp_fm_gemm_02.inp - OK ( 0.20 sec) eig.inp - OK ( 0.07 sec) dbcsr_mm_blas.inp - OK ( 3.53 sec) dbcsr_multistack.inp - OK ( 1.06 sec) dbcsr_types.inp - OK ( 3.87 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 11.19 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 11.71 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 5.79 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 4.02 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 5.74 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 9.15 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 8.81 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 8.83 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 9.13 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 8.58 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.83 sec) test_eri_mme_accuracy.inp - OK ( 0.68 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.00 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.67 sec) test_eri_mme_performance.inp - OK ( 1.48 sec) test_minimax.inp - OK ( 0.52 sec) test_shg_integrals_01.inp - OK ( 1.41 sec) test_shg_integrals_02.inp - OK ( 0.48 sec) grid_ref_backend_ortho.inp -21.04944231395059 OK ( 1.66 sec) grid_validate_ortho.inp -21.04944231395060 OK ( 1.88 sec) grid_ref_backend_nonortho.inp -18.04976254477357 OK ( 2.72 sec) grid_validate_nonortho.inp -18.04976254477182 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/LIBTEST (158 of 259) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-1 (167 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.17 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.07 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.15 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.27 sec) c_32_causterite.inp - OK ( 0.11 sec) c_32_cferrite.inp - OK ( 0.42 sec) c_32_Cr23C6.inp - OK ( 0.34 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.21 sec) c_32_Cu3Au.inp - OK ( 0.07 sec) c_32_diamond.inp - OK ( 0.18 sec) c_32_F3W3C.inp - OK ( 0.25 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.10 sec) c_32_fluorite.inp - OK ( 0.20 sec) c_32_Ga4Ni3.inp - OK ( 0.15 sec) c_32_hausterite.inp - OK ( 0.10 sec) c_32_Heusler.inp - OK ( 0.21 sec) c_32_hferrite16.inp - OK ( 0.10 sec) c_32_hferrite54.inp - OK ( 0.13 sec) c_32_La2O3.inp - OK ( 0.08 sec) c_32_NaCl.inp - OK ( 0.18 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.16 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.10 sec) c_32_Si34.inp - OK ( 0.24 sec) c_32_Si46.inp - OK ( 0.12 sec) c_32_spinel.inp - OK ( 0.21 sec) c_32_UB12.inp - OK ( 0.15 sec) c_3_Te.inp - OK ( 0.04 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.12 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.14 sec) c_5_Au5Mn2.inp - OK ( 0.10 sec) c_5_AuTe2.inp - OK ( 0.08 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.08 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.13 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.05 sec) c_5_P84.inp - OK ( 0.23 sec) c_5_PdSn2.inp - OK ( 0.10 sec) c_5_Pu.inp - OK ( 0.05 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.10 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.08 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-4 (162 of 259) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rpa-cubic-scaling (168 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.12 sec) c_17_SeTl.inp - OK ( 0.08 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.06 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 ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.08 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.05 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.08 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.10 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.06 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.07 sec) c_24_CuS.inp - OK ( 0.06 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.10 sec) c_24_lavesC36.inp - OK ( 0.10 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.10 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.07 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.07 sec) c_24_sHex.inp - OK ( 0.05 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.06 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.06 sec) c_27_C3Cr7.inp - OK ( 0.10 sec) c_27_CaCl2.inp - OK ( 0.06 sec) c_27_CaTiO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-2 (163 of 259) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-4-3 (169 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481814 OK ( 10.04 sec) RI_laplace_MP2_CH3.inp -7.261764758834427 OK ( 13.22 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492923 OK ( 11.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-laplace-mp2 (166 of 259) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-2 (170 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615062 OK ( 2.01 sec) HeH-cdft-newton-fd1.inp -2.432124885993297 OK ( 5.23 sec) HeH-cdft-md-newton-1-1.inp -2.438122049250900 OK ( 3.12 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477596 OK ( 4.37 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478322 OK ( 4.12 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301717 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-4-3 (169 of 259) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-3 (171 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.04 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.06 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.04 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.04 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.05 sec) G_C5h.inp - OK ( 0.07 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.09 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.14 sec) G_C6v.inp - OK ( 0.04 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.03 sec) G_D2d.inp - OK ( 0.03 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.04 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.04 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.05 sec) G_D5d.inp - OK ( 0.05 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.04 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.10 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.07 sec) G_D7h.inp - OK ( 0.04 sec) G_D7.inp - OK ( 0.03 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.04 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.12 sec) G_Kh.inp - OK ( 0.03 sec) G_Oh.inp - OK ( 0.08 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.10 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.05 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-5 (165 of 259) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rtp-2 (172 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.13 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.13 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.50 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.47 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.27 sec) ethene.inp 0.300193181240E-02 OK ( 0.58 sec) butane.inp 0.465913117368E-01 OK ( 1.21 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.99 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.30 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.41 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.34 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.27 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.24 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.25 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.23 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.11 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.28 sec) h2po4.inp -0.793833783008E+01 OK ( 0.67 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.47 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.51 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.96 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.14 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.09 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.11 sec) h2.inp 0.0031286159 OK ( 0.03 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-2 (170 of 259) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-6-3 (173 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.78 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.64 sec) H+.inp 0.016349647995117 OK ( 0.59 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.47 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896628 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632418 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.03 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.03 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.10 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.02 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.03 sec) multipole_zero.inp 0.113890035603410 OK ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.67 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.02 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.14 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 1.72 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.54 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.63 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.86 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.07 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.19 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.89 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-3 (171 of 259) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-15 (174 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.05 sec) c_10_Al3Ni2.inp - OK ( 0.11 sec) c_10_aSm.inp - OK ( 0.05 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.34 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.05 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.08 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 ( 0.06 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.09 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.24 sec) c_17_bBeO.inp - OK ( 0.13 sec) c_17_BCT5Si.inp - OK ( 0.09 sec) c_17_bNp.inp - OK ( 0.05 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.08 sec) c_17_CuTi3.inp - OK ( 0.08 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.11 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.06 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sym-1 (167 of 259) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-2 (175 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137075444 OK ( 5.29 sec) si8_lsd_broy_wc_list.inp 992.1693046329 OK ( 5.41 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824430 OK ( 4.95 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.97 sec) c8_kerker.inp -44.11857062837844 OK ( 1.53 sec) c8_pmix.inp -43.56688833744341 OK ( 1.64 sec) c8_pmix_gapw.inp -41.11266625407831 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-6-3 (173 of 259) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-2 (176 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 32.95 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 31.41 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 40.48 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 25.35 sec) G0W0_H2O_PBE0_30_pts.inp 18.23 WRONG RESULT TEST 78 scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005375603 OK ( 30.60 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644218279 OK ( 30.46 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 46.22 sec) G0W0_OH_PBE.inp 11.80 OK ( 28.53 sec) G0W0_kpoints_from_Gamma.inp 15.19 WRONG RESULT TEST 78 G0W0_OH_PBE_svd.inp 11.80 OK ( 27.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gw-cubic (153 of 259) done in 397.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-4-2 (177 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.02 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.02 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.45 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.61 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.67 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.01 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 2.14 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.76 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.84 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 3.17 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 3.95 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.15 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 4.14 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.88 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469530 OK ( 10.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rtp-2 (172 of 259) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-nonscc (178 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.25 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.27 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.27 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.32 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.23 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.35 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.26 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.31 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452902E-02 OK ( 5.05 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 5.39 sec) mtd_test0_cuthill.inp -0.876148634995E-02 OK ( 4.97 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 4.96 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-15 (174 of 259) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-2 (179 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 3.38 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728380 OK ( 6.35 sec) CH3-hybrid-handh-lsd.inp -39.50416074421450 OK ( 6.50 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535642 OK ( 6.22 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303296 OK ( 5.89 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 3.88 sec) NE-hybrid-HSE06-lda.inp -128.80112152310457 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-2 (175 of 259) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-4 (180 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615062 OK ( 2.05 sec) HeH-cdft-newton-fd1backward.inp -2.80099212265526 OK ( 2.10 sec) HeH-cdft-newton-fd2.inp -2.71320166204908 OK ( 2.25 sec) HeH-cdft-newton-fd1central.inp -2.76357478548814 OK ( 1.97 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852722239280 OK ( 4.57 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516501 OK ( 1.50 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811928062 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-4-2 (177 of 259) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-5 (181 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846591622 OK ( 21.73 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104848866784 OK ( 20.26 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900226 OK ( 6.70 sec) Cubic_RPA_CH3.inp -7.414901056475606 OK ( 20.61 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386947422 OK ( 22.91 sec) RPA_kpoints_H2O.inp -17.384612021187291 OK ( 37.23 sec) RPA_kpoints_H2O_batched.inp -17.384612021220136 OK ( 60.22 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520280 OK ( 23.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rpa-cubic-scaling (168 of 259) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-shell-pol (182 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 1.91 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 2.96 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.28 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.66 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 15.15 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 11.61 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 11.86 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.96 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.42 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.19 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.60 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.74 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.65 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 1.69 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 2.01 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-2 (176 of 259) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-stress (183 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.20 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.57 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.51 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.33 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.32 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.37 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.28 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.34 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.48 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.35 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.53 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.41 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.28 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.50 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.70 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.68 sec) sod.inp 0.119421504330E+02 OK ( 0.16 sec) sod2.inp 0.119421504330E+02 OK ( 0.22 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.08 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.90 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.55 sec) H2O-ST_debug.inp 0.0000019780 OK ( 2.66 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.74 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.65 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.76 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.48 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-2 (179 of 259) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hirshfeld (184 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.26 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 5.71 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.99 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 16.54 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 16.43 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 11.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-5 (181 of 259) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-image (185 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.89 sec) ch2o-2.inp -5.82159061359820 OK ( 1.46 sec) ch2o-3.inp -5.81373413468792 OK ( 1.68 sec) ch2o-r.inp -5.81373413468792 OK ( 1.50 sec) h2-1.inp -0.70875565358819 OK ( 0.37 sec) h2-2.inp -0.70875565358819 OK ( 0.35 sec) h2-3.inp -0.70875565358819 OK ( 0.42 sec) h2-4.inp -0.71042952969308 OK ( 0.37 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.89 sec) h2o-32_2.inp -131.07999691054360 OK ( 2.28 sec) h2o-32_3.inp -131.07520911566397 OK ( 1.28 sec) h2o-32_4.inp -131.07520911521183 OK ( 4.95 sec) MoS.inp -2.99616182900092 OK ( 1.20 sec) n2.inp -4.86560729572791 OK ( 3.56 sec) s2.inp -4.83731808711857 OK ( 1.28 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.89 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.40 sec) h2o-32_atprop.inp -131.08636939008775 OK ( 1.85 sec) co2_1.inp -8.55586246566686 OK ( 1.01 sec) co2_2.inp -8.55586246566686 OK ( 1.06 sec) co2_3.inp -8.55586246566686 OK ( 1.11 sec) si_kp1.inp -10.06358203475392 OK ( 1.72 sec) si_kp2.inp - OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/DFTB/regtest-nonscc (178 of 259) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-4 (186 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-4 4ring1.inp -596.99320519285129 OK ( 6.08 sec) 4ring2.inp -596.99253755888935 OK ( 5.54 sec) 5ring1.inp -747.21035426294532 OK ( 6.38 sec) 5ring2.inp -747.21035426294532 OK ( 5.68 sec) 5ring3.inp -747.20965558443902 OK ( 5.66 sec) 6ring1.inp -896.90110401255401 OK ( 5.47 sec) 6ring2.inp -896.90118006226976 OK ( 5.32 sec) 6ring3.inp -896.90058084917450 OK ( 5.24 sec) 6ring4.inp -896.90057395780821 OK ( 5.45 sec) 6ring5.inp -896.90289382793458 OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-4 (180 of 259) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-meta (187 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429554966 OK ( 12.81 sec) input_shell.inp -178.836492433094890 OK ( 12.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-shell-pol (182 of 259) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-2 (188 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976306 OK ( 3.29 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976323 OK ( 3.13 sec) Cu-H2-qmmm-image-2.inp -1.15440438005042 OK ( 3.58 sec) Cu-H2-qmmm-image-3.inp -1.11673069976341 OK ( 4.62 sec) Cu-H2-qmmm-image-4.inp -1.11520145054552 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-image (185 of 259) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-refine-2 (189 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260896 OK ( 1.92 sec) 2gly_IT-NEB-CV.inp -1.78745287517353 OK ( 3.09 sec) 2gly_IT-NEB-CV-res.inp -1.79824935410577 OK ( 1.23 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294830973 OK ( 4.22 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84444200458370 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-4 (186 of 259) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-2-1 (190 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 3.11 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 6.26 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.40 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 9.10 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.77 sec) SiC-stress-tpss.inp 1.331451E+00 OK ( 9.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-stress (183 of 259) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-vdw-corr-1 (191 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 21.01 sec) acid_water_meta.inp -79.84585655596999 OK ( 8.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-meta (187 of 259) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/DFTB/regtest (192 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490618 OK ( 19.74 sec) H2O-02.inp -17.157097357548075 OK ( 10.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-2 (188 of 259) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/xTB/regtest (193 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 3.66 sec) H2-vib_tc.inp -5.75138548 OK ( 3.59 sec) H2O-2.inp -17.14619644944914 OK ( 3.31 sec) H2O-3.inp -17.14553123442895 OK ( 3.24 sec) H2O-4.inp -17.14677584577025 OK ( 3.81 sec) ZrO.inp -62.20520122490141 OK ( 1.99 sec) Ar-12.inp -21.04251999575905 OK ( 2.08 sec) Ar-13.inp -21.12624107439708 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-2-1 (190 of 259) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-9 (194 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 2.00 sec) htest_2.inp -17.14603641519600 OK ( 2.08 sec) htest_3.inp -17.14603641519600 OK ( 2.05 sec) htest_4.inp -17.14603641519600 OK ( 2.11 sec) htest_5.inp -17.14603641519600 OK ( 1.80 sec) htest_6.inp -17.14603641519600 OK ( 2.24 sec) htest_7.inp -17.13771713041179 OK ( 2.11 sec) htest_8.inp -17.13771713041179 OK ( 1.84 sec) htest_9.inp -17.13771713041179 OK ( 2.09 sec) hlsd_1.inp -16.81101156813314 OK ( 3.10 sec) hlsd_2.inp -16.81101156813314 OK ( 3.65 sec) hlsd_3.inp -16.81101156813314 OK ( 2.71 sec) hlsd_4.inp -16.81101156813314 OK ( 3.02 sec) hlsd_5.inp -16.81101156813314 OK ( 2.72 sec) hlsd_6.inp -16.80070757658134 OK ( 2.81 sec) hlsd_7.inp -16.80070757658134 OK ( 2.94 sec) hlsd_8.inp -16.80070757658134 OK ( 3.69 sec) hlsd_9.inp -16.80070757658134 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hirshfeld (184 of 259) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-gapw (195 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052112884 OK ( 7.22 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.12 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.59 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.61 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.29 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.20 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.74 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.74 sec) dftd3src1.inp -0.02610167828267 OK ( 7.74 sec) dftd3src2.inp -0.01190472610032 OK ( 10.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dft-vdw-corr-1 (191 of 259) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-4-1 (196 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 1.15 sec) wdim_nonscc.inp -4.10498450145550 OK ( 1.07 sec) wdimmc_scc.inp -4.07060757309577 OK ( 1.17 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 1.01 sec) epc_1.inp -4.07357205844602 OK ( 1.09 sec) epc_2.inp -4.07355023693330 OK ( 0.98 sec) epc_3.inp -4.10500910796087 OK ( 1.10 sec) epc_4.inp -4.07358020377115 OK ( 1.09 sec) fdeb_1.inp - OK ( 4.37 sec) fdeb_2.inp - OK ( 3.81 sec) fdeb_3.inp - OK ( 3.92 sec) fdeb_4.inp - OK ( 5.24 sec) fdeb_5.inp - OK ( 3.73 sec) fdeb_6.inp - OK ( 4.60 sec) fdeb_7.inp - OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/DFTB/regtest (192 of 259) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-4 (197 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728840 OK ( 4.78 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 3.48 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475107 OK ( 8.48 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-gapw (195 of 259) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/TMC/regtest (198 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051012 OK ( 1.16 sec) wdim_nonscc.inp -5.77017237051012 OK ( 1.30 sec) wdimmc_scc.inp -5.76659939309740 OK ( 1.16 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 1.07 sec) epc_1.inp -5.77019903377017 OK ( 1.14 sec) epc_2.inp -5.77017237051012 OK ( 0.81 sec) epc_3.inp -5.77019903377017 OK ( 1.32 sec) epc_4.inp -5.77021119370206 OK ( 1.30 sec) fdeb_1.inp - OK ( 3.82 sec) fdeb_2.inp - OK ( 4.54 sec) fdeb_3.inp - OK ( 4.22 sec) fdeb_4.inp - OK ( 4.60 sec) fdeb_5.inp - OK ( 3.91 sec) fdeb_6.inp - OK ( 4.76 sec) fdeb_7.inp - OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/xTB/regtest (193 of 259) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-1 (199 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615062 OK ( 1.73 sec) HeH-cdft-secant.inp -2.43380161366964 OK ( 2.55 sec) HeH-cdft-broyden-bt1.inp -2.43247404298054 OK ( 3.78 sec) HeH-cdft-broyden-bt2.inp -2.43226496743080 OK ( 3.90 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270787469817 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-4-1 (196 of 259) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-chi-1 (200 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 17.10 sec) C2H4_GRRM.inp -13.92453880694742 OK ( 2.83 sec) h2o_GRRM.inp 1465.664690 OK ( 3.46 sec) C2H4_frozen_GRRM.inp -13.92453880694742 OK ( 3.26 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.80 sec) C2H4_SCINE.inp -13.13721155240732 OK ( 3.12 sec) h2o_SCINE.inp 1465.664690 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gpw-9 (194 of 259) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-14 (201 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.14 sec) TMC_prot_reorder.inp 4.7761910846989633 OK ( 0.54 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.19 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.10 sec) TMC_NPT.inp 4.4183527090890573 OK ( 0.24 sec) TMC_NPT_2pot.inp 4.7682876287348082 OK ( 0.54 sec) TMC_NPT_2pot_2.inp 4.7658426157334617 OK ( 0.48 sec) TMC_NPT_2pot_PT.inp 4.7855708318741712 OK ( 0.25 sec) TMC_sub_box.inp - OK ( 0.51 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.12 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/TMC/regtest (198 of 259) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-10 (202 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.13 sec) crys_per_qmmm_anal.inp -0.03306937253977 OK ( 1.91 sec) crys_per_qmmm_spln.inp -0.03306936689274 OK ( 2.38 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.62 sec) acn-qmmm-re.inp -14.78512402428139 OK ( 2.59 sec) acn-conn-1.inp -291.98859131184645 OK ( 11.32 sec) wat_nacl.inp -16.691503876247427 OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-4 (197 of 259) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-refine (203 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 3.88 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 3.64 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 3.68 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 3.83 sec) o2_ot_chol_1.inp -31.70785812512970 OK ( 4.55 sec) o2_ot_chol_diis_1.inp -31.82229826058682 OK ( 4.86 sec) o2_ot_lwdn_1.inp -31.70373819277847 OK ( 4.64 sec) o2_ot_lwdn_diis_1.inp -31.81621403029154 OK ( 5.00 sec) h2o_ot_precond_2.inp -15.99989407904091 OK ( 1.30 sec) h2o_ot_precond_3.inp -15.99989407904091 OK ( 1.35 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 1.42 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 1.38 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 1.37 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 1.34 sec) h2o_ot_precond_10.inp -16.03148125390911 OK ( 1.35 sec) h2o_ot_precond_11.inp -16.03148125390911 OK ( 1.35 sec) no_ot_precond_2.inp -24.42342773822933 OK ( 4.75 sec) no_ot_precond_3.inp -24.42342773822932 OK ( 4.26 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 4.19 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 4.33 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 4.36 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 4.22 sec) no_ot_precond_10.inp -24.51330398781536 OK ( 4.34 sec) no_ot_precond_11.inp -24.51330398781536 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-refine-2 (189 of 259) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-1 (204 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 7.74 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 6.72 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 14.96 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 15.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-chi-1 (200 of 259) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/SE/regtest_2 (205 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.22 sec) pot_input.inp 0.427871243040E-01 OK ( 0.30 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.27 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.30 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.32 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.34 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.29 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.32 sec) gmax.inp -0.108299222629E+01 OK ( 0.40 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.84 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.73 sec) argon.inp -0.211229963864E+00 OK ( 0.62 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.58 sec) water_1.inp 0.374760458659E-02 OK ( 1.30 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.43 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.42 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.36 sec) water_2.inp 0.268336530288E-02 OK ( 1.30 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-1-1 (199 of 259) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-1 (206 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.55 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.75 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.69 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.71 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.71 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.808816509404E+00 OK ( 1.90 sec) imp_test_11.inp 0.804574647188983 OK ( 0.04 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.03 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.28 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.23 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.24 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.28 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.29 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.27 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.38 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.24 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-14 (201 of 259) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-2 (207 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008289 OK ( 6.53 sec) Li.inp -7.442887463667496 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mp2-1 (206 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-2-erf (208 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/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 ( 0.13 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.14 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.17 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.82 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.88 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.74 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.80 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.39 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.99 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.02 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.20 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.68 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.58 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-10 (202 of 259) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-md-lgvregion (209 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.69 sec) NO2-ROKS.inp -203.77833570926921 OK ( 4.38 sec) C-levelshift.inp -37.44694658478136 OK ( 1.98 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 4.56 sec) H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-gapw-2 (207 of 259) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-2-swave (210 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 2.71 sec) water-cdft-1.inp 7.980507208154 OK ( 1.80 sec) water-cdft-2.inp 7.980507208154 OK ( 1.60 sec) water-cdft-3.inp 7.980507208154 OK ( 1.76 sec) water-cdft-4.inp 7.980507208154 OK ( 1.54 sec) water-cdft-5.inp 7.980507208154 OK ( 1.57 sec) water-cdft-6.inp 7.980507208154 OK ( 1.50 sec) water-cdft-9.inp 9.993315307080 OK ( 6.44 sec) water-cdft-7.inp 7.895327942825 OK ( 1.70 sec) water-cdft-8.inp 7.980463707323 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-1 (204 of 259) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-8 (211 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 2.48 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 3.08 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 2.57 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 2.80 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.95 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 2.45 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 2.88 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 2.84 sec) Si_tersoff_qmmm.inp -3418.06809308969923 OK ( 14.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/SE/regtest_2 (205 of 259) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-2 (212 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 4.62 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 4.09 sec) h2o_ot_refine_diis_1.inp -17.16034285286429 OK ( 4.66 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 4.12 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 5.54 sec) o2_ot_refine_2.inp -31.29867256671335 OK ( 5.58 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 5.68 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 5.60 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 4.99 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-refine (203 of 259) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-eda (213 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.24 sec) G87_2.inp -0.145433971013E+01 OK ( 2.04 sec) G96.inp -0.136974966200E+01 OK ( 2.13 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.25 sec) water.inp -0.217671791223E-04 OK ( 1.12 sec) water_vel.inp 0.326955141887E-03 OK ( 1.24 sec) water_2.inp 0.210987116850E-02 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-8 (211 of 259) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-gauss (214 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054587 OK ( 20.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-eda (213 of 259) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-3 (215 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030321 OK ( 6.03 sec) langevin_regions-2.inp -34.29678091855389 OK ( 5.36 sec) langevin_regions-3.inp -34.28350497030320 OK ( 4.73 sec) langevin_regions-4.inp -34.28727330166312 OK ( 5.83 sec) langevin_regions-5.inp -34.36743843099412 OK ( 7.19 sec) langevin_regions-6.inp -34.36335813031095 OK ( 7.03 sec) langevin_regions-7.inp -34.37404120268192 OK ( 6.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-md-lgvregion (209 of 259) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-epr-2 (216 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795369 OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860537 OK ( 1.37 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633004 OK ( 1.07 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229218 OK ( 1.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652391 OK ( 1.16 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 1.31 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177298 OK ( 1.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124779 OK ( 1.27 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163768 OK ( 1.48 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 1.43 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137750 OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772544 OK ( 2.77 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145250 OK ( 2.78 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380871 OK ( 2.90 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-2-erf (208 of 259) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-1-vib (217 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.77 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.96 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.09 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.86 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.03 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.73 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.06 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.97 sec) HeH-cdft-5.inp 0.1451730892926 OK ( 1.31 sec) HeH-cdft-6.inp 0.1451730892932 OK ( 1.32 sec) HeH-cdft-7.inp 0.1451730892926 OK ( 1.42 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.98 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-2 (212 of 259) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-all-electron (218 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 1.34 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328614 OK ( 1.42 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429053 OK ( 1.22 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743869 OK ( 1.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732479 OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 1.31 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 1.13 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989874 OK ( 1.23 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 1.38 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 1.46 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 1.18 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531197 OK ( 1.51 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490553 OK ( 1.46 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 1.32 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 1.73 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-2-swave (210 of 259) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-1 (219 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.02 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.02 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 ( 0.02 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.02 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.03 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.03 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.03 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.03 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.03 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.02 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.03 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-gauss (214 of 259) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FARMING/regtest-1 (220 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.35 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.40 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-all-electron (218 of 259) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/TMC/regtest_ana_post_proc (221 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880781 OK ( 5.06 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.59 sec) wfn_ex3.inp -636.12635356502608 OK ( 5.20 sec) wfn_ex4.inp -636.12635359100420 OK ( 5.46 sec) H2O-4.inp -636.04298707893008 OK ( 6.75 sec) LiH.inp 1.045281E+01 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-3 (215 of 259) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FE/regtest-1 (222 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 3.46 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 3.51 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 3.74 sec) H2O-hybrid-b3lyp.inp -76.37338940401847 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hybrid-1 (219 of 259) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-9 (223 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 17.56 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 6.15 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-epr-2 (216 of 259) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-refine-3 (224 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.71 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.71 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FE/regtest-1 (222 of 259) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-11 (225 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 4.40 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 4.01 sec) vib-mixed.inp 2160.693948 OK ( 7.58 sec) dip-mixed.inp -17.248506334913024 OK ( 5.09 sec) vib-int-mixed.inp 2284.489403 OK ( 15.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-1-vib (217 of 259) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-as (226 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.24 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.07 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.06 sec) TMC_ana_dip_cl.inp - OK ( 0.09 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.08 sec) TMC_ana_extend_trajectory.inp - OK ( 0.33 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/TMC/regtest_ana_post_proc (221 of 259) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rtp-1 (227 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.82 sec) farming-2.inp - OK ( 1.88 sec) farming-3.inp - OK ( 0.72 sec) farming-4.inp - OK ( 1.74 sec) farming-5.inp - OK ( 2.11 sec) farming-6.inp - OK ( 0.61 sec) farming-7.inp - OK ( 1.38 sec) farming-8.inp - OK ( 1.43 sec) farming-9.inp - OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FARMING/regtest-1 (220 of 259) done in 33.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 3.44 sec) be.inp -14.49107600944466 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-as (226 of 259) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-13 (228 of 259) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-3 (229 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.72 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.63 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.48 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.45 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.46 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.47 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-9 (223 of 259) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-2 (230 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 3.33 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 2.36 sec) H2-rtp.inp -0.90223968349591 OK ( 2.61 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.92 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.58 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-rtp-1 (227 of 259) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-3-1 (231 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.44 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.48 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.60 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.49 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.57 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-11 (225 of 259) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mom-1 (232 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 4.06 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.09 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.02 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-13 (228 of 259) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-1 (233 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 0.96 sec) 2gly_DIIS-NEB.inp -2.62726002521103 OK ( 0.77 sec) 2gly_DIIS-SD-NEB.inp -0.92697352468450 OK ( 0.71 sec) 2gly_DIIS-SD-2.inp -1.06490775486852 OK ( 0.76 sec) 2gly_DIIS-DNEB.inp -1.91989337360665 OK ( 0.83 sec) 2gly_DIIS-SM.inp 1.75820641299316 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-2 (230 of 259) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-3 (234 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 11.70 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 7.59 sec) no-gapw-nics.inp 0.165144E+05 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-3 (229 of 259) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/optimize_input/regtest-1 (235 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615062 OK ( 2.22 sec) HeH-cdft-state-1.inp 0.048406444534 OK ( 2.47 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.60 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573836 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-cdft-3-1 (231 of 259) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-spin-spin-1 (236 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775027 OK ( 0.88 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 1.00 sec) 2gly_EB-NEB.inp 49.32408422891158 OK ( 0.86 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-1 (233 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-properties/resp (237 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.14 sec) driver.inp 0.1072347063760515E+03 OK ( 0.32 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.61 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/optimize_input/regtest-1 (235 of 259) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-2 (238 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683761 OK ( 4.21 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 3.79 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232663 OK ( 4.98 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232667 OK ( 5.35 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 4.80 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 3.64 sec) o2_ot_refine_3.inp -31.60858514413144 OK ( 5.05 sec) o2_ot_refine_4.inp -31.58768162895719 OK ( 4.91 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 1.48 sec) h2o_ot_precond_2.inp -16.06790080254977 OK ( 1.37 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 1.33 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ot-refine-3 (224 of 259) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-1 (239 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153343 OK ( 1.61 sec) He_pao_initguess_exp.inp -2.888972913350786 OK ( 1.30 sec) He_pao_initguess_fock.inp -2.888972913350786 OK ( 1.38 sec) He_pao_initguess_rotinv.inp -2.888972913350786 OK ( 1.50 sec) He_pao_initguess_gth.inp -2.888972913350786 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-pao-3 (234 of 259) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-field (240 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-field efield.inp - OK ( 0.50 sec) dfield.inp - OK ( 0.37 sec) efield_md.inp 0.374760458659E-02 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-field (240 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FE/regtest-3 (241 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 9.51 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nmr-2 (238 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-optbas (242 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 1.06 sec) H-0.inp -0.319258384771667 OK ( 0.43 sec) H2-0.inp -0.993280881213762 OK ( 0.56 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744974 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SE/regtest-3-1 (239 of 259) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-linearscaling (243 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.61 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FE/regtest-3 (241 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SWARM/regtest-glbopt-1 (244 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 3.28 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 3.12 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 3.26 sec) h2o_pbe_mom_s3.inp -16.81975343065702 OK ( 3.09 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 4.30 sec) h2o_pbe_mom_t2.inp -16.87080862224981 OK ( 5.11 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-mom-1 (232 of 259) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/TAMC/regtest (245 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 3.33 sec) ch4-gapw-issc-2.inp 0.1124131341943619E+01 OK ( 4.51 sec) no-gapw-issc-1.inp 0.2411285287416162E+03 OK ( 5.41 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.08 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 3.98 sec) he-polar-1.inp 0.136258E+02 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-spin-spin-1 (236 of 259) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS (246 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 5.42 sec) CH3OH_periodic.inp 2.456029 OK ( 5.59 sec) graphite.inp -1.073313 OK ( 1.99 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 5.83 sec) graphite_REPEAT.inp 0.006058 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-properties/resp (237 of 259) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-3 (247 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.30 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28422065E-01 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/SWARM/regtest-glbopt-1 (244 of 259) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lsroks (248 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845318 OK ( 4.67 sec) opt-1.inp -.46916008E+03 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-optbas (242 of 259) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-lrigpw (249 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS C.inp -5.33863059845549 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS (246 of 259) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FE/regtest-2 (250 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.61 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/NEB/regtest-3 (247 of 259) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-fftw (251 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/TAMC/regtest dimer.inp -31.336010775618121 OK ( 10.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/TAMC/regtest (245 of 259) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-libxc (252 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 3.03 sec) w3-filter.inp -51.14051793253984 OK ( 5.91 sec) w3-filter-2.inp -78.30555080313955 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-linearscaling (243 of 259) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sto (253 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lsroks O2.inp -31.43642997434279 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-lsroks (248 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-laplace-mp2-cubic (254 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097091 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QMMM/QS/regtest-lrigpw (249 of 259) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-4 (255 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/FE/regtest-2 (250 of 259) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-trustr (256 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/ATOM/regtest-libxc (252 of 259) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nlmo (257 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983681 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-fftw (251 of 259) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-ri (258 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sto H2O_t1.inp -75.65968909944091 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-sto (253 of 259) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-gal19 (259 of 259) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171480 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/Fist/regtest-gal19 (259 of 259) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 14.10 sec) Si-nlmos.inp 118.5296581662 OK ( 8.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-nlmo (257 of 259) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911038 OK ( 1.35 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911038 OK ( 1.59 sec) H2O-dft-ls-PROOT3.inp -17.031737715858675 OK ( 1.44 sec) H2O-dft-ls-PROOT4.inp -17.031737702676615 OK ( 1.41 sec) H2O-dft-ls-PROOT5.inp -17.031737600350894 OK ( 1.28 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154910 OK ( 1.51 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154914 OK ( 1.41 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154914 OK ( 1.23 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154836 OK ( 1.31 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161351 OK ( 1.29 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911038 OK ( 1.09 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911038 OK ( 1.13 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154910 OK ( 1.13 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154914 OK ( 1.01 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154914 OK ( 1.06 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154914 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-dm-ls-scf-4 (255 of 259) done in 52.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781762 OK ( 6.70 sec) FHchain-dogleg.inp -99.282984855903337 OK ( 24.07 sec) water-ionic-md-cauchy.inp -33.942337065602537 OK ( 4.90 sec) ice-block-diag-trustr.inp -137.557304501041472 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-almo-trustr (256 of 259) done in 57.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718394 OK ( 22.97 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944204 OK ( 19.16 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944195 OK ( 17.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-ri-laplace-mp2-cubic (254 of 259) done in 67.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359821 OK ( 37.16 sec) H2O-hfx-identity.inp -75.70775582867957 OK ( 29.37 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226306920514 WRONG RESULT TEST 1 H2O-hybrid-b3lyp.inp -76.15358900493951 OK ( 25.48 sec) CH-hfx-ri-mo.inp -37.91967383839938 OK ( 7.87 sec) CH-hfx-ri-rho.inp -38.26006228314191 OK ( 40.48 sec) CH3-ADMM.inp -7.36918928538368 OK ( 11.90 sec) CH3-hfx-converged.inp -7.21317273073819 OK ( 40.10 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949216267 OK ( 29.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/tests/QS/regtest-hfx-ri (258 of 259) done in 260.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp.out : GW HOMO-LUMO gap (eV) : ref = 15.61 new = 18.23 relative error : 1.43719144e-01 > numerical tolerance = 1e-05 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/QS/regtest-gw-cubic/G0W0_kpoints_from_Gamma.inp.out : GW HOMO-LUMO gap (eV) : ref = 15.20 new = 15.19 relative error : 6.58327847e-04 > numerical tolerance = 1e-05 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp.out : Total energy: : ref = -66.83226303451153 new = -66.83226306920514 relative error : 5.19114747e-10 > numerical tolerance = 5.0E-12 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-09-19_22-10-59 regtesting location last dir: /workspace/cp2k/regtesting/local_cuda/psmp/LAST-local_cuda-psmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=145.96, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=36.16639999999997, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=28.8956, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=18.893999999999977, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=12.933999999999996, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=7.732000000000004, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 3 Number of CORRECT tests 3372 Total number of tests 3375 GREPME 0 3 3372 0 3375 X Summary: correct: 3372 / 3375; wrong: 3; 70min Status: FAILED -------------------------------------------------------------------------- Regtest took 4192.00 seconds. -------------------------------------------------------------------------- Sat 19 Sep 2020 11:20:50 PM UTC *************************** testing ended ******************************** EndDate: 2020-09-19 23:20:50+00:00