StartDate: 2020-07-11 11:03:48+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: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids Trying to pull image cp2k-toolchain-cuda-pascal... success :-) Trying to pull image cp2k-cuda-pascal... image not found. #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda-psmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-cuda-pascal-arch-132:gittree-8708245-buildargs-107bf74 Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 6e7d522827e6 Step 3/9 : WORKDIR /workspace ---> Using cache ---> 24c810633338 Step 4/9 : COPY ./scripts/install_basics.sh . ---> Using cache ---> 37acbd6949c5 Step 5/9 : RUN ./install_basics.sh ---> Using cache ---> eb048d6adf6c Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 198949432919 Step 7/9 : RUN ./install_regtest.sh local_cuda psmp ---> Running in caba944c9207 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage_cuda.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage_cuda.pdbg' './local_cuda.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_cuda.pdbg' './local_cuda.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.psmp' './local_cuda.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_cuda.sdbg' './local_cuda.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.ssmp' './local_cuda_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda_warn.psmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container caba944c9207 ---> c955d07b0865 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 7e2add548562 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local_cuda", "psmp"] ---> Running in 9b662e289b6b Removing intermediate container 9b662e289b6b ---> ac5e7f88e738 Successfully built ac5e7f88e738 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-cuda-pascal-arch-132:gittree-0916c5d-buildargs-ac564c2 Pushing image cp2k-cuda-pascal... done. #################### Running Image cp2k-cuda-pascal #################### ========== Fetching Git Commit ========== CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids ========== 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 Jul 11 11:22:20 UTC 2020 configuration: local_cuda-psmp regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20 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: f048338a4f395105ed73d1f245e5f5cb8ae21469 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: f385868eec7c89f40ac9d6d9783fc34a05d2f68e Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: QM/MM: Add error message for required COMMENSURATE grids --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 362370 362370 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__LIBXSMM -D__parallel -D__MKL -D__SCALAPACK -D__FFTW3 -D__SPFFT -D__LIBINT -D__LIBXC -D__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 -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -m64 -I/opt/intel/compilers_and_libraries/linux/mkl/include -I/opt/intel/compilers_and_libraries/linux/mkl/include/fftw -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/sirius-6.5.4/include/cuda -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -m64 -I/opt/intel/compilers_and_libraries/linux/mkl/include -I/opt/intel/compilers_and_libraries/linux/mkl/include/fftw -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/sirius-6.5.4/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/usr/lib' -Wl,-rpath='/usr/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/cuda' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -L'/opt/cp2k-toolchain/install/cosma-2.1/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.1/lib/cuda' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-6.5.4/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.5.4/lib/cuda' -L'/usr/local/cuda-10.1/targets/x86_64-linux/lib' -Wl,-rpath='/usr/local/cuda-10.1/targets/x86_64-linux/lib' -L'/usr/local/cuda-10.1/targets/x86_64-linux/lib/stubs' -Wl,-rpath='/usr/local/cuda-10.1/targets/x86_64-linux/lib/stubs' LIBS = -lsirius -lcusolver -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -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 7.5.0-3ubuntu1~18.04) 7.5.0 Copyright (C) 2017 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== gcc --version gcc (Ubuntu 7.5.0-3ubuntu1~18.04) 7.5.0 Copyright (C) 2017 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. ========== NVCC (psmp) ========== nvcc --version nvcc: NVIDIA (R) Cuda compiler driver Copyright (c) 2005-2019 NVIDIA Corporation Built on Sun_Jul_28_19:07:16_PDT_2019 Cuda compilation tools, release 10.1, V10.1.243 =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc14 (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-2020-07-11_11-22-20/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 (0x00007ffeb1ffe000) libcusolver.so.10 => /usr/local/cuda/lib64/libcusolver.so.10 (0x00007f1081f47000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f10819ec000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f10817a0000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f1081321000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f10810e6000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f1080ee2000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f1080cc3000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f107e7f5000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f107e3ce000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f107e1c7000) libmpich.so.0 => /usr/lib/libmpich.so.0 (0x00007f107dd11000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_scalapack_lp64.so (0x00007f107d409000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_gf_lp64.so (0x00007f107c899000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.so (0x00007f107b300000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.so (0x00007f107702b000) /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x00007f1076de9000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f1076a0a000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f107666c000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f10762e3000) libcudart.so.10.1 => /usr/local/cuda/lib64/libcudart.so.10.1 (0x00007f1076067000) libnvrtc.so.10.1 => /usr/local/cuda/lib64/libnvrtc.so.10.1 (0x00007f10748f7000) libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f1073782000) libcufft.so.10 => /usr/local/cuda/lib64/libcufft.so.10 (0x00007f106b148000) libcublas.so.10 => /usr/lib/x86_64-linux-gnu/libcublas.so.10 (0x00007f10673ad000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f10671a5000) libmpichfort.so.0 => /usr/lib/libmpichfort.so.0 (0x00007f1066f6d000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f1066d3e000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f1066b26000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f1066735000) /lib64/ld-linux-x86-64.so.2 (0x00007f1091dbe000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f1066518000) libcr.so.0 => /usr/lib/libcr.so.0 (0x00007f106630d000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f10660cd000) libnvidia-fatbinaryloader.so.418.67 => /usr/lib/x86_64-linux-gnu/libnvidia-fatbinaryloader.so.418.67 (0x00007f1065e7f000) libcublasLt.so.10 => /usr/lib/x86_64-linux-gnu/libcublasLt.so.10 (0x00007f1063fdb000) -------------------------------------------------------------------------- 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-2020-07-11_11-22-20/test/UNIT/parallel_rng_types_unittest (1 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/UNIT/parallel_rng_types_unittest (1 of 257) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/test/UNIT/libcp2k_unittest (2 of 257) Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/test/UNIT/grid_collocate_unittest (3 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/UNIT/grid_collocate_unittest (3 of 257) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-corr_dipm (4 of 257) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-gapw (5 of 257) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rs-dhft (6 of 257) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sos-mp2-lr (7 of 257) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rpa-lr (8 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/UNIT/libcp2k_unittest (2 of 257) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-lr (9 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.45 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 11.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-corr_dipm (4 of 257) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-xastdp (10 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144181 OK ( 11.09 sec) H2O-srLDAlrMP2.inp -14.953293495364477 OK ( 9.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rs-dhft (6 of 257) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-negf (11 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660486 OK ( 25.13 sec) H2O-sos-mp2-lr.inp -16.861066997406546 OK ( 11.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sos-mp2-lr (7 of 257) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-negf-fft (12 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261906 OK ( 6.71 sec) H2O-mp2-gpw-lr.inp -16.964068900722367 OK ( 8.14 sec) H2O-ri-mp2-lr.inp -16.861821881784486 OK ( 8.51 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031782 OK ( 19.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-lr (9 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-rpa-axk (13 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-negf li_chain.inp - OK ( 48.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-negf (11 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-rpa-rse (14 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621232 OK ( 10.43 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017374 OK ( 13.06 sec) H2O-rpa-axk-lr.inp -16.840956522837789 OK ( 17.54 sec) H2O-rpa-cubic-lr.inp -16.867724875641887 OK ( 23.61 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482751985 OK ( 20.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rpa-lr (8 of 257) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-hirshfeld-2 (15 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774935 OK ( 10.59 sec) Cubic_RPA_RSE_H2.inp -1.174785704119249 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-rpa-rse (14 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-hirshfeld (16 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 55.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-negf-fft (12 of 257) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SIRIUS/regtest-1 (17 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411412471 OK ( 25.62 sec) RPA_AXK_H2O_svd.inp -17.230359328505347 OK ( 24.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-rpa-axk (13 of 257) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-embed (18 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 2.14 sec) He+-noconstraint.inp -2.05007934458370 OK ( 1.34 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.30 sec) HeH-cdft-1.inp 1.135281643193 OK ( 1.00 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.15 sec) HeH-cdft-3.inp 1.197176189448 OK ( 1.27 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-hirshfeld (16 of 257) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pod (19 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615062 OK ( 2.30 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.55 sec) HeH-cdft-state-2.inp 1.849710970093 OK ( 2.34 sec) HeH-mixed-cdft-1.inp 204.357138289230 OK ( 1.17 sec) HeH-mixed-cdft-2.inp 154.149819064062 OK ( 1.35 sec) HeH-mixed-cdft-3.inp -2.80477609770115 OK ( 1.39 sec) HeH-mixed-cdft-8.inp 204.357138289231 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-hirshfeld-2 (15 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-debug-1 (20 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918404 OK ( 13.98 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918405 OK ( 12.81 sec) CH3-BP-CAUCHY.inp -7.34857884918403 OK ( 13.61 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959305 OK ( 10.51 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 6.53 sec) H2O-ADMMP-OPTX.inp -16.84585714177488 OK ( 6.08 sec) O2-triplet-ADMMS.inp -31.32005439206121 OK ( 32.09 sec) MD-1.inp -8.05212222472221 OK ( 22.16 sec) H2-geo-ALL.inp -1.15560300364946 OK ( 14.88 sec) MD-2-ALL.inp -8.05318571872173 OK ( 19.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-gapw (5 of 257) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-debug-2 (21 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 6.21 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.36 sec) H2O-B3LYP-full.inp 519.822873 OK ( 11.53 sec) H2O-B3LYP-full-restart.inp - OK ( 2.25 sec) CO-PBE0.inp 519.471902 OK ( 7.21 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 12.21 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.26 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.79 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 5.75 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 6.14 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.45 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 25.28 sec) CH3-PBE-uks.inp 265.243341 OK ( 22.48 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.31 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-xastdp (10 of 257) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-debug-3 (22 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 8.43 sec) hellium-pbe-4A.inp -4.96152027219929 OK ( 14.18 sec) hellium-pbe-5A.inp -4.96149931112155 OK ( 11.69 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 11.78 sec) furane-pbe-4A.inp -80.83277823390863 OK ( 28.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pod (19 of 257) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-diag (23 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SIRIUS/regtest-1 Au.inp -147.225566688309101 OK ( 13.37 sec) Fe.inp -253.637351913600497 OK ( 12.25 sec) Fe_dos.inp -253.637351913600497 OK ( 12.43 sec) He-full-potential.inp -2.834735469130228 OK ( 40.80 sec) SrVO.inp -156.376729560073159 OK ( 14.07 sec) LiF.inp -36.658529562676279 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SIRIUS/regtest-1 (17 of 257) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-1 (24 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 13.97 sec) h2o_polar.inp 0.164538039002E+02 OK ( 16.61 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 12.07 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 14.63 sec) h2o_gga.inp 0.163373158129E+02 OK ( 36.38 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 37.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-debug-1 (20 of 257) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-2 (25 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 41.19 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 42.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-debug-3 (22 of 257) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-3 (26 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331359084E+02 OK ( 39.91 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 38.90 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 19.45 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 40.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-debug-2 (21 of 257) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-4 (27 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 5.68 sec) ch2o_geo.inp -7.84652942485171 OK ( 2.23 sec) ch2o_lsd.inp -7.19650182424154 OK ( 9.14 sec) ch2o_smear.inp -7.19650182424154 OK ( 7.25 sec) tmol.inp -41.90853885813242 OK ( 5.36 sec) h2.inp -1.03458111733093 OK ( 1.53 sec) h2_kab.inp -0.99816595710837 OK ( 1.42 sec) h2o-md.inp -185.14802701162785 OK ( 11.58 sec) h2o_str.inp -5.76547341028038 OK ( 6.46 sec) h2o-atprop.inp -185.16704903779495 OK ( 9.32 sec) h2o-atprop0.inp -187.45499307089008 OK ( 2.08 sec) si_geo.inp -14.55678348978411 OK ( 4.16 sec) si_kp.inp -14.75431646565682 OK ( 19.58 sec) h2o_dimer.inp -11.54506384130837 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-1 (24 of 257) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-5 (28 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.69 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 4.18 sec) H2O-field.inp - OK ( 11.95 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 1.78 sec) HF-field.inp -5.62817044142137 OK ( 2.87 sec) HF-field-gopt.inp -5.66007154664352 OK ( 2.29 sec) HF-field-debug.inp - OK ( 9.34 sec) HF-dfilter-debug.inp - OK ( 5.97 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 2.90 sec) HF-dfield.inp -5.66099020966660 OK ( 1.54 sec) HF-dfield-debug.inp - OK ( 4.60 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.89 sec) HF-loc-field-gopt.inp -5.66976248343667 OK ( 3.31 sec) HF-loc-field-debug.inp - OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-2 (25 of 257) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-strong (29 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846772 OK ( 5.76 sec) He2-cdft-diag-1.inp -4.526329437291763 OK ( 4.42 sec) He2-cdft-diag-2.inp -4.526329530761110 OK ( 4.55 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 4.27 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 3.86 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 3.95 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 3.90 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 4.11 sec) He2-mixed-cdft-diag-7.inp 535.869873289158 OK ( 4.09 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113052769 OK ( 4.31 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418202989 OK ( 4.13 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790033299 OK ( 4.42 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521451 OK ( 13.35 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335493628 OK ( 11.88 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075430446 OK ( 15.63 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176779 OK ( 15.21 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401417 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-diag (23 of 257) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-5 (30 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 1.85 sec) h2o_rtp.inp -5.76549019124212 OK ( 6.72 sec) h2o_emd.inp -5.76683221354591 OK ( 5.52 sec) si8_wan.inp -14.36403406802529 OK ( 3.53 sec) si_kp.inp -14.75266668155251 OK ( 2.87 sec) tmol.inp -41.90853885813242 OK ( 8.73 sec) ch2o.inp -7.84456570305607 OK ( 1.09 sec) ch2o_print.inp -7.84456570305607 OK ( 3.33 sec) ch2o_cube.inp -7.84456570305607 OK ( 2.16 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.10 sec) ch2o_loc.inp -13.55045387785752 OK ( 6.38 sec) ch2o_mos.inp -7.84456570305607 OK ( 2.06 sec) si_print.inp -14.75266668154366 OK ( 2.56 sec) si_band.inp -14.75266668154366 OK ( 2.49 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 1.31 sec) graphite-stm.inp -7.91352193418840 OK ( 14.72 sec) si_dos.inp -14.75266668154366 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-3 (26 of 257) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Pimd/regtest-1 (31 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 3.10 sec) H2O-32-xtb-ls-2.inp -46.150675466617493 OK ( 1.85 sec) H2O-32-xtb-ls-3.inp -92.315985244652197 OK ( 1.61 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 2.39 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 2.35 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 2.54 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 2.56 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 2.75 sec) H2O-xtb-tc2-1.inp -92.315984177510984 OK ( 2.40 sec) H2O-xtb-tc2-2.inp -92.315984177511339 OK ( 2.40 sec) H2O-32-xtb-trs4.inp -46.150675498649143 OK ( 1.81 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649143 OK ( 2.16 sec) h2o_vib.inp 1465.664690 OK ( 3.95 sec) tmol.inp -41.908538858132452 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-4 (27 of 257) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Pimd/regtest-2 (32 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385546086 OK ( 19.38 sec) H2O_H2_pbe_mp2.inp -18.317851247005684 OK ( 33.14 sec) H2O_H2_pbe_rpa_restart.inp -18.361085684018672 OK ( 25.53 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805930720 OK ( 55.43 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711874 OK ( 9.09 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558137 OK ( 8.81 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244822 OK ( 14.06 sec) H2O_H2_pbe_grid.inp -18.324624975505181 OK ( 17.52 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387244 OK ( 8.10 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378163 OK ( 7.46 sec) H_H_given_embed.inp -0.490806789474781 OK ( 2.96 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765256 OK ( 27.37 sec) H2O_H2_pbe_FAB.inp -18.382658543409772 OK ( 25.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-embed (18 of 257) done in 282.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-grad (33 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716384 OK ( 9.67 sec) bn.inp -50.599959228811855 OK ( 7.93 sec) BNH2-sheet.inp -13.641848377424139 OK ( 16.78 sec) FH-chain.strong.inp -98.638850796748201 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-strong (29 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kp-2 (34 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 1.86 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.46 sec) He2H-cdft-state-1b.inp 0.515235783263 OK ( 4.27 sec) He2H-cdft-state-2a.inp 1.994632273716 OK ( 3.70 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 2.40 sec) He2H-mixed-cdft-1.inp -6.84813719602243 OK ( 2.20 sec) He2H-mixed-cdft-2.inp -7.90368524063041 OK ( 2.49 sec) He2H-mixed-cdft-3.inp -5.78009324695629 OK ( 1.71 sec) He2H-mixed-cdft-4.inp -6.73674733938996 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-5 (30 of 257) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-2 (35 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 54.71 sec) ice.inp -46.31849039724636 OK ( 11.00 sec) ice2.inp -46.30633640910414 OK ( 17.04 sec) Ru_geo.inp -7.01246011344371 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/xTB/regtest-5 (28 of 257) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt-2 (36 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106032705 OK ( 13.81 sec) H2O_grad_gpw.inp -16.990049998015380 OK ( 14.74 sec) H2_H2_no_freeHFX.inp -2.307711033963736 OK ( 5.43 sec) O2_dyn.inp -31.519148246528502 OK ( 13.21 sec) O2_dyn_mme.inp 0.50585576 OK ( 24.36 sec) CH_dyn_screen.inp -5.700371305118480 OK ( 12.78 sec) MOM_MP2_geoopt.inp -13.969020164020369 OK ( 18.52 sec) H2O_MD_mme.inp -17.056807611793580 OK ( 23.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-grad (33 of 257) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt-3 (37 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 50.16 sec) Ar_2.inp -1055.79170847235105 OK ( 3.18 sec) Ar_3.inp -1055.30526447111197 OK ( 3.31 sec) Al_1_4.inp -8.27931596226236 OK ( 14.37 sec) H_sym.inp - OK ( 2.17 sec) cc1.inp -45.64761389790407 OK ( 13.71 sec) cc2.inp -46.03625569798449 OK ( 15.82 sec) C_bs.inp -11.26359819446578 OK ( 3.73 sec) C_band1.inp -45.08915810850323 OK ( 6.71 sec) C_band2.inp -45.08915810850322 OK ( 6.13 sec) C_band3.inp -45.08903830920755 OK ( 9.76 sec) ccn1.inp 12.8455 OK ( 5.86 sec) ccn2.inp 12.8456 OK ( 7.42 sec) ccn3.inp 3.7586 OK ( 3.35 sec) ccn4.inp 3.7586 OK ( 4.79 sec) cc2_lri.inp -55.63725192778197 OK ( 8.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kp-2 (34 of 257) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-p-efield (38 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 20.77 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 17.65 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 25.12 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 19.96 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 24.95 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 21.28 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 15.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt-2 (36 of 257) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-stress (39 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 15.89 sec) ch2o_t2.inp 0.241502E+00 OK ( 18.19 sec) ch2o_t3.inp 0.183087E+00 OK ( 12.30 sec) ch2o_t4.inp 0.241502E+00 OK ( 10.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt-3 (37 of 257) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-rpa (40 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190781E-003 OK ( 35.82 sec) water-micro-helium-therminit.inp 1.0713749938279448E-003 OK ( 32.00 sec) w512_pint_nose.inp 9.5780711530208684 OK ( 2.28 sec) w512_pint_gle.inp -3.5646497002021125 OK ( 3.06 sec) w512_pint_pile.inp 3.1079980573539867 OK ( 3.84 sec) w512_pint_piglet.inp 218.99114652708718 OK ( 25.22 sec) w512_pint_qtb_fp0.inp 3.1097152626526623 OK ( 3.60 sec) w512_pint_qtb_fp1.inp 3.1102704018030680 OK ( 4.04 sec) w512_pint_qtb_fp1-1.restart 8.5170440538053036 OK ( 4.52 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.85 sec) he32_density.inp -2.1415575929544179E-005 OK ( 2.99 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 20.04 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 7.68 sec) water-in-helium-worm.inp -4.2435303435784814E-004 OK ( 20.08 sec) water-in-helium-striding.inp 9.2149634888323020E-002 OK ( 19.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Pimd/regtest-2 (32 of 257) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kg (41 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718034E-002 OK ( 0.60 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629418E-002 OK ( 0.58 sec) h2o_pint_qs_nve.inp -17.137404051037059 OK ( 8.63 sec) h2o_pint_qs_nose.inp -17.129537082566628 OK ( 7.80 sec) h2o_pint_qs_nose_restart.inp -17.129536882732697 OK ( 8.26 sec) h2o_pint_exact_harm.inp 2.8542777100475144E-003 OK ( 0.49 sec) h2o_pint_rpmd.inp 1.1503487725277888E-002 OK ( 0.67 sec) h2o_pint_constraints_nose.inp 9.7527488124538285E-003 OK ( 0.59 sec) h2o_pint_constraints_exact.inp 2.8127812079331610E-003 OK ( 0.62 sec) he32_only.inp -2.1415575929544179E-005 OK ( 35.08 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 36.04 sec) water-in-helium.inp 1.0717546824070682E-003 OK ( 40.31 sec) water-in-helium-restart.inp 1.0716120146125670E-003 OK ( 34.49 sec) water-in-helium-lastforce.inp 1.0708166830831400E-003 OK ( 33.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Pimd/regtest-1 (31 of 257) done in 259.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ec (42 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550163E-01 OK ( 6.47 sec) H2O_stress_numdiag_mme.inp 7.69447589E-02 OK ( 12.54 sec) H2_stress_num.inp -3.92969740E+00 OK ( 16.13 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 12.15 sec) CH3_stress_an.inp 1.66383001E+01 OK ( 14.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-stress (39 of 257) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-4 (43 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375795 OK ( 8.97 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243543 OK ( 9.55 sec) RI_RPA_CH3.inp -7.415612316027763 OK ( 12.73 sec) RI_RPA_H2O_SYRK.inp -17.145691221375781 OK ( 10.79 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 3.91 sec) RI_RPA_H2O_minimax.inp -17.145691263470994 OK ( 10.21 sec) RI_RPA_H2O_PBE0.inp -17.122863632433297 OK ( 12.04 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055316 OK ( 14.74 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743820 OK ( 13.08 sec) RI_RPA_H2O_svd.inp -17.145632690184595 OK ( 10.15 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845266 OK ( 9.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-rpa (40 of 257) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-8 (44 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kg H2_MD.inp -3.154884544920209 OK ( 11.96 sec) H2_MD-2.inp -3.154887175260704 OK ( 10.07 sec) H2_MD-3.inp -2.128219668106010 OK ( 6.81 sec) H2-libxc.inp -3.045353063882919 OK ( 1.26 sec) H2-libxc-ot.inp -3.045353063674082 OK ( 3.15 sec) H2-libxc-diag.inp -3.045353063886825 OK ( 2.53 sec) geo-phase-1.inp -2.229629926864598 OK ( 17.63 sec) geo-phase-2.inp - OK ( 0.10 sec) H2_KG-1.inp -3.085715087444323 OK ( 1.66 sec) H2_KG-2.inp -3.226998206163878 OK ( 3.78 sec) H2_H2O-xcLC.inp -18.143825548681036 OK ( 3.30 sec) H2_H2O-xcLLP.inp -18.143534965542109 OK ( 2.84 sec) H2_H2O-xcPW86.inp -18.143043341041889 OK ( 3.07 sec) H2_H2O-xcPW91.inp -18.142668217740255 OK ( 3.09 sec) H2_H2O-xcT92.inp -18.143724635395138 OK ( 3.37 sec) H2_H2O_ks.inp -18.130229623675429 OK ( 3.42 sec) H2_H2O_lsks.inp -18.130225855669231 OK ( 3.30 sec) H2-none.inp -3.359680392104668 OK ( 2.73 sec) H2_H2O-vdW.inp -18.149003391709410 OK ( 3.23 sec) H2_H2O-lri.inp 0.00011458 OK ( 9.93 sec) H2_H2O-kglri.inp -18.315742986463661 OK ( 10.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kg (41 of 257) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-2-3 (45 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328104 OK ( 3.69 sec) H2O_pao_exp.inp -17.202700832967238 OK ( 17.76 sec) H2O_pao_fock.inp -17.202700809207634 OK ( 37.39 sec) H2O_pao_rotinv.inp -17.202692126964273 OK ( 81.68 sec) H2O_pao_eq_prim.inp -17.202700829853747 OK ( 3.23 sec) H2O_pao_gth.inp -17.202684748186901 OK ( 40.35 sec) H2O_pao_exp_cluster.inp -17.202700830166105 OK ( 4.07 sec) H2O_pao_exp_cluster_sp.inp -17.202700023230783 OK ( 3.69 sec) H2O_pao_exp_sp.inp -17.202700783969412 OK ( 3.60 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 32.91 sec) H2O_pao_exp_hybrid.inp -17.202700830086048 OK ( 11.65 sec) H2O_pao_fock_hybrid.inp -17.202700806800479 OK ( 16.74 sec) H2O_pao_rotinv_hybrid.inp -17.202694087679127 OK ( 38.28 sec) H2O_pao_gth_hybrid.inp -17.202681595946515 OK ( 12.46 sec) H2O_ref2.inp -17.202822380855658 OK ( 4.03 sec) H2O_pao_rotinv_restart.inp -17.202811347252634 OK ( 4.67 sec) H2O_pao_check_grad.inp - OK ( 27.52 sec) H2O_pao_mixing.inp -17.204697953018275 OK ( 19.70 sec) H2O_pao_minimal.inp -17.140031230470619 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-2 (35 of 257) done in 404.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sccs-3 (46 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049033 OK ( 8.76 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110651 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sccs-3 (46 of 257) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-5 (47 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861627 OK ( 6.83 sec) H2O-field-gopt-lsd.inp -16.84348812829924 OK ( 7.55 sec) H2O-field.inp -15.90320150373308 OK ( 4.12 sec) H2O-field-lsd.inp -15.92914916395203 OK ( 5.09 sec) HF-field.inp -24.70767796237140 OK ( 9.81 sec) HF-field-gopt.inp -24.70292863028897 OK ( 21.40 sec) HF-field-debug.inp - OK ( 34.81 sec) HF-dfilter-debug.inp - OK ( 22.19 sec) HF-dfield-gopt.inp -24.70417205608726 OK ( 16.70 sec) HF-dfield.inp -24.70404339826442 OK ( 10.34 sec) HF-dfield-debug.inp - OK ( 33.24 sec) HF-loc-field.inp -24.70412191165763 OK ( 9.61 sec) HF-loc-field-gopt.inp -24.72100063320898 OK ( 21.41 sec) HF-loc-field-debug.inp - OK ( 16.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-p-efield (38 of 257) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx (48 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153569 OK ( 2.85 sec) H2_H2O_ec.inp -18.464108628179293 OK ( 7.52 sec) H2_H2O_ecprim.inp -18.407102543305850 OK ( 9.96 sec) 2H2O_ecmao.inp -34.083890171069797 OK ( 21.98 sec) 2H2O_ecmao2.inp -34.502458683312824 OK ( 146.22 sec) H2O_ec.inp -17.262953794247291 OK ( 8.34 sec) HF_ec_dipole.inp -24.891706036835387 OK ( 10.23 sec) HF_ec_field.inp -24.890870603139494 OK ( 9.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ec (42 of 257) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-2 (49 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 2.63 sec) H2O-sl.inp -16.68704759379985 OK ( 3.39 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 3.67 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 4.36 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 3.57 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-2 (49 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-7-1 (50 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650722 OK ( 3.52 sec) si8_kerker.inp -31.15224294859122 OK ( 3.59 sec) si8_pulay.inp -31.16058546019440 OK ( 3.64 sec) si8_broy.inp -31.14863007620942 OK ( 3.54 sec) si8_pulay_md.inp -31.16148751713628 OK ( 9.66 sec) si8_pulay_skip.inp -31.16145405092696 OK ( 4.96 sec) si8_pulay_reduce.inp -31.16058546019454 OK ( 3.65 sec) si8_pulay_restore.inp -31.16058546019440 OK ( 3.56 sec) si8_pulay_inverse.inp -31.16058546019464 OK ( 3.64 sec) si8_pulay_inv_dbcsr.inp -31.16058546019021 OK ( 5.06 sec) si8_pulay_off.inp -33.01431207828398 OK ( 2.91 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986726 OK ( 3.04 sec) si8_pulay_mocubes.inp -31.16058546019461 OK ( 3.53 sec) si7c_kerker_test4.inp -32.89092890929150 OK ( 4.06 sec) si7c_kerker_test4_nopmix.inp -32.96309487122835 OK ( 4.41 sec) si7c_pulay_gapw.inp -32.83710556026534 OK ( 5.13 sec) si7c_broy_gapw.inp -32.76991775845818 OK ( 5.58 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208427 OK ( 6.44 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739011 OK ( 3.71 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873961 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-5 (47 of 257) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mom-2 (51 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 3.79 sec) si8_broy_stm.inp -30.92831595126394 OK ( 4.26 sec) si8_broy_wc.inp 1902.3462604609 OK ( 5.47 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 10.61 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 9.00 sec) si8_broy_dav_t300.inp -30.97124289409326 OK ( 7.75 sec) si8_broy_dav_t300_r.inp -31.06536104797097 OK ( 9.77 sec) si8_broy_dav_t5000_r.inp -31.15851464337423 OK ( 8.88 sec) si8_broy_dav_t300_lsd.inp -30.97300207097203 OK ( 9.32 sec) si8_broy_std_md.inp -31.06548770703495 OK ( 7.16 sec) si8_broy_dav_md.inp -31.07283550686902 OK ( 9.47 sec) si8_broy_davsparse_md.inp -31.06607603274066 OK ( 9.37 sec) si8_broy_ch.inp -30.95911274385520 OK ( 5.60 sec) mao_1.inp -34.30168601758643 OK ( 14.28 sec) mao_2.inp -34.30168601758631 OK ( 17.74 sec) mao_3.inp -34.30168601758658 OK ( 19.64 sec) mao_4.inp -16.76483187199736 OK ( 18.54 sec) mao_5.inp -17.15424637321075 OK ( 9.34 sec) local_energy.inp -34.30165995965528 OK ( 5.89 sec) local_stress.inp -31.06560242697203 OK ( 8.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-8 (44 of 257) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gw (52 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 9.42 sec) hcn_ts_r.inp 0.0841824086 OK ( 8.95 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 8.14 sec) hcn_ts_fix_e.inp -0.0641024981 OK ( 13.68 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 14.64 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 13.11 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 12.15 sec) hcn_md.inp -16.50121471895413 OK ( 9.60 sec) hcn_meta_coord.inp -16.65113632013813 OK ( 10.79 sec) hcn_meta_chaincoord.inp -16.64019903493701 OK ( 11.06 sec) hcn_meta_chaincoord_kind.inp -16.64019903493694 OK ( 9.95 sec) H2O_meta_pop.inp -17.15519748296209 OK ( 10.12 sec) H2O_meta_langevin.inp -17.16840570419232 OK ( 12.23 sec) Au13ico_mtd.inp -433.32355790138774 OK ( 23.67 sec) Au12_rmsd_AB_mtd.inp -397.79481882160206 OK ( 10.02 sec) Au12_rmsd_A_mtd.inp -397.77606915975275 OK ( 10.29 sec) H2O-tpss_lsd.inp -34.34058398103668 OK ( 9.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-2-3 (45 of 257) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rel (53 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 3.76 sec) H2O-6.inp -17.14603641519600 OK ( 2.30 sec) H2-geo-1.inp -0.58531808517189 OK ( 1.92 sec) H2-geo-2.inp -1.12365243716354 OK ( 3.98 sec) H2-geo-3.inp -1.12364549811055 OK ( 3.15 sec) H2-geo-4.inp -1.09108573600840 OK ( 8.85 sec) H2-geo-5.inp -1.15154865139492 OK ( 16.53 sec) Cu.inp -64.51883502594855 OK ( 6.65 sec) H2O-debug-1.inp -8.12084591824420 OK ( 4.79 sec) H2O-debug-2.inp -16.00183627257294 OK ( 6.83 sec) H2O-debug-3.inp -15.74262975093194 OK ( 3.42 sec) H2O-debug-4.inp -15.74262975093194 OK ( 3.87 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 7.50 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 12.12 sec) H2O-debug-7.inp -34.01122049555134 OK ( 10.99 sec) C2H4-meta.inp -14.34735860769572 OK ( 4.18 sec) test-pdb.inp -115.77996962552355 OK ( 5.43 sec) H2O+SC.inp - OK ( 5.42 sec) spin_restraint.inp -4.63868802467529 OK ( 5.28 sec) H2O-meta_g.inp -17.16168353866056 OK ( 7.43 sec) H2O-meta_hydro.inp -77.65379785769170 OK ( 9.35 sec) H2O-7.inp -17.14737299451046 OK ( 4.44 sec) H2O_wavelet_free.inp -16.59417144640912 OK ( 2.89 sec) H2O_wavelet_free2.inp -16.58217277110849 OK ( 2.80 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 2.54 sec) NO2-EFG-1.inp 0.2895206349766895E+00 OK ( 3.10 sec) H2O-8.inp -16.99998002341539 OK ( 1.89 sec) H2O-9.inp -17.16151288983676 OK ( 5.80 sec) H.inp -0.40345508311902 OK ( 2.08 sec) basis_none_1.inp -17.10569678759934 OK ( 17.07 sec) basis_none_2.inp -17.11076726695880 OK ( 14.66 sec) cell-1.inp -21.0495583581 OK ( 1.67 sec) cell-2.inp -21.0496558677 OK ( 1.82 sec) He3_multi_ddapc.inp -7.33496694392123 OK ( 2.53 sec) N.inp -9.66927782045850 OK ( 1.77 sec) N_notfixedMM.inp -9.66080047890002 OK ( 1.67 sec) h2o-otdiag.inp -17.09951347031028 OK ( 7.94 sec) h2o-diag.inp -16.10105776251689 OK ( 2.87 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 3.23 sec) h2o-otdiag-lsd.inp -12.43939517338435 OK ( 8.81 sec) H2O-extpot.inp -17.140002715569260 OK ( 7.04 sec) H-extpot.inp 0.367583149161542 OK ( 1.68 sec) H2O-analytic_vee.inp -17.165089831920703 OK ( 8.21 sec) H2O-read_cube.inp -17.165069594406969 OK ( 5.95 sec) 2H2O_meta_welltemp.inp -34.16302155139692 OK ( 6.28 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 4.38 sec) H2O-gapw.inp -17.13880431623735 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-4 (43 of 257) done in 355.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-qps (54 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089176 OK ( 3.10 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 3.45 sec) H2O-hfx-3.inp -75.90339016479479 OK ( 4.28 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 8.09 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 8.20 sec) H2O_pw.inp -3.7204188635 OK ( 4.35 sec) H2O_pw_a.inp -3.7270114713 OK ( 4.38 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.69 sec) 4H2O-disk.inp -301.75610704462667 OK ( 9.43 sec) 4H2O-mix-disk-ram.inp -301.75610704462611 OK ( 8.70 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462321 OK ( 11.31 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 20.78 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 14.85 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 15.14 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 3.85 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 13.42 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 8.82 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 8.83 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.72 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx (48 of 257) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sccs-1 (55 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 17.02 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 17.25 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 20.76 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349952 OK ( 27.57 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153636 OK ( 27.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mom-2 (51 of 257) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kp-1 (56 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408549 OK ( 10.98 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606967 OK ( 11.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sccs-1 (55 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kp-3 (57 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rel h2o-1.inp -75.93975427735202 OK ( 7.40 sec) h2o-2.inp -75.93978939362994 OK ( 7.07 sec) h2o-3.inp -75.94409355427871 OK ( 15.22 sec) h2o-4.inp -75.95928403974546 OK ( 16.32 sec) h2o-5.inp -75.51398967262102 OK ( 19.51 sec) Hg_rel.inp -19596.66535606205434 OK ( 24.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rel (53 of 257) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-slab (58 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kp-3 cc1.inp -45.38964266770516 OK ( 17.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kp-3 (57 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-pseudo (59 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.34 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.92 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.63 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.70 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.49 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.73 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.64 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.90 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.80 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.77 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.21 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.67 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.12 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.27 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.02 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.95 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.85 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.53 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.27 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.21 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.98 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.03 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.13 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.16 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.19 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.80 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.96 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.43 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.16 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.37 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.25 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.11 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.14 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.21 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.48 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 3.82 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.86 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.70 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.21 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 7.49 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.67 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.72 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.21 sec) UO2-4x4x4-core-shell-debug.inp 0.0000022953 OK ( 1.69 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.11 sec) UO2-4x4x4-autofit.inp -948.240950200025054 OK ( 1.40 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.61 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.72 sec) UO2-2x2x2-coord-0.inp -77.461096471996314 OK ( 0.60 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.77 sec) UO2-2x2x2-coord-2.inp -77.461096471996441 OK ( 0.69 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.65 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422846 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-7-1 (50 of 257) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/DFTB/regtest-scc (60 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083816964 OK ( 11.74 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158569 OK ( 26.59 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 6.34 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 9.01 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905322 OK ( 27.81 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257228 OK ( 49.25 sec) O2-triplett-ADMMS.inp -31.21968910731686 OK ( 11.68 sec) H2O-ADMMS-OPTX.inp -16.85655784132827 OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-qps (54 of 257) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/DFTB/regtest-scc-2 (61 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kp-1 c_1.inp -45.10384660417725 OK ( 5.33 sec) c_2.inp -45.68042106170512 OK ( 13.31 sec) c_3.inp -45.66762356227677 OK ( 7.06 sec) c_4.inp -45.66762356227682 OK ( 6.87 sec) c_5.inp -46.02680478900019 OK ( 4.31 sec) c_6.inp -45.65758013574263 OK ( 4.04 sec) c_gapw.inp -302.06260709151780 OK ( 7.04 sec) c_gapwxc.inp -45.66746891705016 OK ( 6.63 sec) cn_1.inp -49.27303752714232 OK ( 8.43 sec) c_dos.inp -45.65699752126628 OK ( 25.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kp-1 (56 of 257) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-3 (62 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564012 OK ( 19.71 sec) evGW_H2O_PBE.inp -17.052437673845741 OK ( 19.82 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855190069 OK ( 36.77 sec) evGW_OH_PBE.inp -16.414920515700995 OK ( 19.11 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185078618 OK ( 19.46 sec) G0W0_H2O_PBE_periodic.inp -17.144843116456922 OK ( 35.60 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 18.68 sec) evGW_OH_PBE_svd.inp -16.452864482270790 OK ( 18.30 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671271048 OK ( 15.87 sec) scGW0_H2O_PBE.inp -17.118441200805197 OK ( 17.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gw (52 of 257) done in 242.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot (63 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227521 OK ( 10.24 sec) C-HF-q4-semi.inp 7.4532330143 OK ( 11.55 sec) C-rsPBE-q4-semi.inp 7.3738759538 OK ( 10.74 sec) C-rsPBE-q4-num.inp 7.3738760031 OK ( 3.40 sec) C-rsPBE-q4-num-herm.inp 7.3738758923 OK ( 2.42 sec) H-B3LYP-q1.inp 2.5428629556 OK ( 9.38 sec) O-B97-q6.inp 30.4819187750 OK ( 10.87 sec) O-PBE0-q6.inp 2055.4451194293 OK ( 15.18 sec) O_KG.inp 0.9385716530E-01 OK ( 0.14 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.11 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.35 sec) C_nlcc_3.inp 21.5244590824 OK ( 4.79 sec) C_nlcc_4.inp 1463.9296688283 OK ( 29.72 sec) upf1.inp -5.352864657647 OK ( 0.71 sec) upf2.inp -5.363886120382 OK ( 0.85 sec) ecp1.inp -5.362932801635 OK ( 0.18 sec) ecp2.inp -5.362932801635 OK ( 0.13 sec) ecp3.inp -14.882766372377 OK ( 0.12 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.23 sec) C_grb.inp -5.360945665362 OK ( 0.60 sec) Li_NLCC.inp 0.5527955347 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-pseudo (59 of 257) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-1 (64 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 33.34 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 32.75 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 32.59 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 32.64 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 28.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-slab (58 of 257) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-2-1 (65 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.95 sec) base2.inp -4.08611630192435 OK ( 9.76 sec) base3.inp -4.08519715577319 OK ( 10.34 sec) str1.inp -4.08612900850098 OK ( 6.43 sec) str2.inp -32.67544573650540 OK ( 30.46 sec) str3.inp -4.08521550626913 OK ( 29.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/DFTB/regtest-scc-2 (61 of 257) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rtp-3 (66 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 28.08 sec) H2plus2_implicit_md.inp -0.480570779548451 OK ( 12.52 sec) Hplus_dbl_cstr_md.inp -0.240556884154154 OK ( 9.74 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 15.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-2-1 (65 of 257) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-vdw-corr-3 (67 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 1.95 sec) ch2o-2.inp -5.75087368892707 OK ( 1.32 sec) ch2o-3.inp -5.75463060809440 OK ( 2.54 sec) H+.inp 0.23499952945092 OK ( 0.88 sec) ch2o-4.inp -5.75087369849482 OK ( 2.28 sec) ch2o-5.inp -5.75463063389096 OK ( 4.15 sec) ch2o.inp -5.75087391751537 OK ( 1.57 sec) ch2o-r.inp -5.75087391754637 OK ( 1.45 sec) ch2o-p.inp -5.75087391754637 OK ( 1.01 sec) co.inp -5.04980895105760 OK ( 1.07 sec) h2o-1.inp -130.55701160134799 OK ( 3.87 sec) h2o-2.inp -130.54671457543000 OK ( 3.38 sec) h2o-3.inp -130.53135445145833 OK ( 4.13 sec) h2o-4.inp -130.55701202522698 OK ( 4.03 sec) h2o.inp -130.41378131485649 OK ( 1.89 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.79 sec) ch2o-ot1.inp -5.75817760657272 OK ( 2.38 sec) ch2o-ot2.inp -5.60300975790436 OK ( 2.71 sec) ch2o-ot3.inp -5.74238713882779 OK ( 2.34 sec) ch2o-ot4.inp -5.71482283252281 OK ( 2.42 sec) ch2o-ot6.inp -5.72519022607777 OK ( 2.57 sec) h2o-5.inp -130.55701160134805 OK ( 4.12 sec) test-lsd.inp -5.75878702495202 OK ( 3.54 sec) fa_atprop.inp -5.75463073188988 OK ( 1.75 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.84 sec) h2o_atprop.inp -130.55609411129302 OK ( 8.38 sec) h2o_md.inp -130.43511524968503 OK ( 5.79 sec) h2o_emd.inp -4.06522754234820 OK ( 6.28 sec) h2o_rtp.inp -4.06552855730937 OK ( 3.73 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 9.24 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 7.52 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 6.97 sec) h2o_disp1.inp -130.41378131485655 OK ( 3.26 sec) h2o_disp2.inp -130.75835613183924 OK ( 2.46 sec) h2o_disp3.inp -130.76542984866686 OK ( 6.88 sec) h2o-6.inp -131.25337252595807 OK ( 7.85 sec) h2o-7.inp -131.26536755467666 OK ( 9.00 sec) h2o-atprop1.inp -130.77763634728419 OK ( 9.12 sec) h2o-atprop2.inp -131.68099550861828 OK ( 8.08 sec) h2o-atprop3.inp -131.33465894123023 OK ( 6.60 sec) c_kp1.inp -13.76936383448731 OK ( 7.57 sec) c_kp2.inp -13.76786043591555 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/DFTB/regtest-scc (60 of 257) done in 260.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-opt (68 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903266 OK ( 6.28 sec) argon06.inp -85.18920856558563 OK ( 3.85 sec) argon07.inp -85.02497817793919 OK ( 6.45 sec) argon08.inp -85.02306261372533 OK ( 6.79 sec) argon09.inp -85.02787775598863 OK ( 4.01 sec) argon10.inp -85.02786470427051 OK ( 4.85 sec) argon11.inp -84.67837136855260 OK ( 7.16 sec) argon12.inp -84.67843111945282 OK ( 8.80 sec) argon13.inp -84.81673425605459 OK ( 6.39 sec) argon14.inp -84.69943317947224 OK ( 2.97 sec) argon-beef.inp -42.46387625350559 OK ( 8.54 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.64 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.43 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 5.87 sec) dftd3bj_t4.inp -84.2983390350 OK ( 5.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-vdw-corr-3 (67 of 257) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-block (69 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.74 sec) H+.TI.inp 0.01842623370778 OK ( 1.10 sec) He2H-.inp -0.64219584509855 OK ( 0.94 sec) H+-bloechl.inp 0.01842328533401 OK ( 0.87 sec) He2H-bloechl-md.inp -0.53855807719450 OK ( 1.12 sec) He2H-bloechl.inp -0.33998448719795 OK ( 0.69 sec) H2O-bloechl.inp -17.15579833528828 OK ( 3.19 sec) H2O-bloechl-Spl.inp -17.15578542650903 OK ( 3.19 sec) H2O-bloechl-restraint.inp -17.14839328266070 OK ( 3.95 sec) CN.inp 0.751382 OK ( 2.40 sec) rsgrid-dist-1.inp -1.71460241038283 OK ( 3.03 sec) 2H2O_bsse.inp -0.000221 OK ( 5.03 sec) 2H2O_bsse_r.inp -0.000221 OK ( 4.27 sec) 3H2O_bsse.inp -1.271011 OK ( 8.15 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 7.92 sec) OH-H2O-bsse.inp -0.112213 OK ( 20.16 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 4.29 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 2.80 sec) H2O-ref-1.inp -17.14023455320297 OK ( 2.84 sec) H2O-ref-2.inp -17.14023455845739 OK ( 2.46 sec) H2O-ata.inp -17.14619635638198 OK ( 3.15 sec) CN-lowdin.inp 1.000000 OK ( 3.17 sec) H-ROKS.inp -0.47437344093798 OK ( 2.69 sec) N-ROKS.inp -9.72861898224372 OK ( 2.11 sec) O2-ROKS.inp -31.86289250218325 OK ( 6.48 sec) H+solv1.inp -0.10460403923659 OK ( 2.38 sec) H2O-solv.inp -14.76967241543436 OK ( 4.80 sec) H2O-solv2.inp -14.76967241543436 OK ( 5.01 sec) H2O-xc_none.inp -13.34544293762803 OK ( 3.28 sec) dynamics.inp -15.53408184292406 OK ( 2.94 sec) CH3OH.inp - OK ( 5.96 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 4.75 sec) rsgrid-dist-3.inp -16.47649111001192 OK ( 8.23 sec) dynamics-2.inp -17.19699427513620 OK ( 4.25 sec) ghost_overlap.inp -17.10554013359492 OK ( 3.52 sec) ghost_overlap_vdw.inp -17.10561530430219 OK ( 3.17 sec) NO2-mulliken.inp 1.000000 OK ( 4.68 sec) NO2-lowdin.inp 1.000000 OK ( 5.31 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 3.25 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 6.69 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 28.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-3 (62 of 257) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ls-rtp (70 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot C2H4-init.inp -12.67942273926136 OK ( 4.28 sec) C2H4.inp -13.40449179131760 OK ( 8.82 sec) He2_ddapc_constraint.inp -5.12409717641067 OK ( 4.17 sec) He2_ddapc_constraint-2.inp -45.93917908034391 OK ( 4.31 sec) He2_ddapc_constraint-3.inp -6.83736408123050 OK ( 4.79 sec) He2_none.inp -5.14307655580281 OK ( 3.23 sec) He2_none_full_all.inp -5.14633419448999 OK ( 5.32 sec) He2_none_full_single.inp -5.14635296460519 OK ( 4.86 sec) He2_none_full_inverse.inp -5.14635321489863 OK ( 5.19 sec) He2_lumos.inp - OK ( 16.99 sec) H2O-geo-ot-evals.inp -16.79779859561369 OK ( 5.29 sec) H2O-geo-ot-mols.inp -33.56384349082502 OK ( 8.56 sec) H2O-geo-ot-pdos.inp -17.11010057083337 OK ( 9.13 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 6.55 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 12.43 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083337 OK ( 16.59 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 12.45 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 15.60 sec) sic_ddapc_rt.inp -13.49756236386614 OK ( 8.48 sec) He2_ddapc_constraint-4.inp -5.11306984458308 OK ( 4.40 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 10.69 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 6.47 sec) sic_energy.inp -16.68885651353233 OK ( 5.13 sec) C2H4-elf.inp -13.40989428421622 OK ( 5.62 sec) He_a_xyz.inp -2.79892971636457 OK ( 1.45 sec) He_a_xz.inp -2.79892418663775 OK ( 1.39 sec) He_a_yz.inp -2.79892418663775 OK ( 1.37 sec) He_a_xy.inp -2.79892418663775 OK ( 1.24 sec) He_a_x.inp -2.79892988624896 OK ( 1.39 sec) He_a_y.inp -2.79892988624896 OK ( 1.50 sec) He_a_z.inp -2.79892988624896 OK ( 1.35 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 6.17 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot (63 of 257) done in 279.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/SE/regtest-force-mixing (71 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 13.48 sec) wfn_mix_1.inp -16.04727679180026 OK ( 10.41 sec) wfn_mix_2.inp -17.19408422718460 OK ( 20.52 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 16.77 sec) wfn_mix_loc-1.inp -16.86459883779034 OK ( 7.14 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 16.24 sec) wfn_mix_loc_mark-1.inp -16.75084004876627 OK ( 6.79 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 20.13 sec) H2O-delta-01.inp -16.81088193411486 OK ( 16.91 sec) H2O-delta-02.inp -17.17819891050901 OK ( 9.92 sec) H2O-delta-03.inp -16.81088185881687 OK ( 17.51 sec) H2O-delta-04.inp -17.17819854564586 OK ( 10.43 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 20.17 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 6.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rtp-3 (66 of 257) done in 222.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-xc (72 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 1.98 sec) NO2_lsd.inp -41.80953286582697 OK ( 4.37 sec) Ar-2.inp -21.04944231395059 OK ( 1.87 sec) Ar-3.inp -21.04610871679242 OK ( 1.76 sec) H2O_tddfpt.inp - OK ( 14.53 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 21.02 sec) Ar-4.inp -21.02354170107190 OK ( 2.78 sec) Ar-5.inp -20.99356122928005 OK ( 1.64 sec) pyridine.inp -57.88808976772813 OK ( 3.75 sec) Ar-12.inp -20.98454527375587 OK ( 1.19 sec) Ar-6.inp -63.10192148105367 OK ( 1.64 sec) Ar-7.inp -63.10192148105187 OK ( 1.50 sec) Ar-8.inp -63.10192148105186 OK ( 1.53 sec) Ar-9.inp -63.29915444324210 OK ( 1.61 sec) Ar-10.inp -63.29916456439325 OK ( 1.71 sec) Ar-11.inp -63.29916456439325 OK ( 1.73 sec) Ar-13.inp -21.19887770475345 OK ( 2.83 sec) K2.inp -0.37652979317666 OK ( 1.93 sec) H2.inp -1.06345574964567 OK ( 1.24 sec) H2O-geoopt.inp -17.15265559026891 OK ( 2.55 sec) H2O-fixed.inp -17.15247383327702 OK ( 2.60 sec) h2o_dip_berry.inp 2.91646301 OK ( 3.63 sec) h2o_dip_iso.inp 2.88539751 OK ( 4.07 sec) H2-inpp.inp - OK ( 1.33 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.61 sec) core_pp_1.inp -17.06757316686474 OK ( 1.57 sec) core_pp_2.inp -16.52445511182576 OK ( 2.11 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 1.15 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.64 sec) Ar-fine-1.inp -21.10344502369165 OK ( 1.47 sec) H2O-none.inp -17.64549062000268 OK ( 1.72 sec) H2O-noheader.inp -17.64549062000268 OK ( 1.47 sec) h4.t1.inp -2.09271001057907 OK ( 1.10 sec) h4.t2.inp -1.16908577343929 OK ( 1.40 sec) h4.t3.inp -2.02728809228923 OK ( 1.26 sec) h4.t4.inp 2.20545334174385 OK ( 1.26 sec) h4.t5.inp -2.09271001057907 OK ( 1.01 sec) h2.t1.inp -1.13667556232085 OK ( 6.08 sec) h2.t2.inp -1.13667556232085 OK ( 5.82 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 15.14 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.32 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 2.17 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 2.24 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 2.15 sec) Ne_debug.inp -34.33457110264327 OK ( 4.77 sec) ghost_md.inp 0.00000000000000 OK ( 1.83 sec) hf.inp -19.51410572362410 OK ( 5.63 sec) He_PBE.inp -1.14398524502663 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-1 (64 of 257) done in 249.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-wfn-fitting (73 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418936 OK ( 10.16 sec) H2-block-02.inp -5.92585104418936 OK ( 10.13 sec) H2-block-03.inp -5.92585104418936 OK ( 10.25 sec) H2-block-04.inp -5.92585104418936 OK ( 10.27 sec) H2-block-05.inp -6.05772455352280 OK ( 3.34 sec) H2-block-06.inp -5.79943194410609 OK ( 15.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-block (69 of 257) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt (74 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543717 OK ( 1.09 sec) geo_opt_cg_2pnt.inp -35.282422123859661 OK ( 0.99 sec) geo_opt_cg_fit.inp -35.282422125840121 OK ( 1.38 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 1.06 sec) geo_opt_lbfgs.inp -35.282422125160927 OK ( 0.82 sec) cell_opt_direct_bfgs.inp -35.644084205321590 OK ( 1.39 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340675 OK ( 1.32 sec) cell_opt_direct_cg_gold.inp -35.644084195146633 OK ( 2.50 sec) cell_opt_direct_lbfgs.inp -35.644084204229024 OK ( 0.98 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653571 OK ( 6.01 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151512736 OK ( 2.07 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939194 OK ( 4.01 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204934977 OK ( 3.23 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084186593560 OK ( 1.43 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.94 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241823 OK ( 0.93 sec) cs_geo_opt_cg_fit.inp -34.165775838192260 OK ( 1.72 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 1.81 sec) cs_geo_opt_lbfgs.inp -34.165775670048276 OK ( 0.75 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 1.47 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 1.08 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578747 OK ( 2.62 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.75 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767862 OK ( 2.23 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395522157338 OK ( 1.57 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859429813 OK ( 2.20 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395863692565 OK ( 1.96 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395835952792 OK ( 1.65 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266952 OK ( 1.00 sec) cell_sym_cubic.inp -129.122479134792343 OK ( 2.16 sec) cell_sym_hexagonal.inp -129.052065332458284 OK ( 2.61 sec) cell_sym_monoclinic.inp -129.286370328087600 OK ( 2.44 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702916804 OK ( 2.33 sec) cell_sym_none.inp -129.286370283794099 OK ( 2.33 sec) cell_sym_orthorhombic.inp -129.286369453683903 OK ( 2.21 sec) cell_sym_rhombohedral.inp -129.034371050829037 OK ( 1.64 sec) cell_sym_tetragonal_ab.inp -129.236924364760682 OK ( 2.03 sec) cell_sym_tetragonal_ac.inp -129.221951268060423 OK ( 2.21 sec) cell_sym_tetragonal_bc.inp -129.123186086821818 OK ( 1.96 sec) cell_sym_tetragonal.inp -129.236924353673743 OK ( 2.05 sec) cell_sym_triclinic.inp -129.286370299225950 OK ( 2.39 sec) cell_opt_constraint_none.inp -1210.562919201888235 OK ( 1.49 sec) cell_opt_constraint_xy.inp -1210.460826328655003 OK ( 1.65 sec) cell_opt_constraint_z.inp -1210.524637046935823 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-opt (68 of 257) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt-stda (75 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 56.27 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 18.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/SE/regtest-force-mixing (71 of 257) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-libxc (76 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055947 OK ( 8.72 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 7.09 sec) H2O-ls-emd-ngs.inp -17.02550719537817 OK ( 5.01 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 3.58 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 6.51 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 2.96 sec) H2O-ls-emd-scf-restart.inp -17.08906866055946 OK ( 3.08 sec) H2O-ls-emd-mcweeny.inp -17.08906866055956 OK ( 7.64 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336587 OK ( 2.81 sec) emd-KG.inp -18.11820168769538 OK ( 3.85 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 3.53 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.18 sec) H2O-ls-emd-mixing.inp -17.08894042536598 OK ( 12.08 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816929 OK ( 31.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ls-rtp (70 of 257) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-2-2 (77 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.04 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.04 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.04 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.04 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.04 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.05 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 14.46 sec) 3H2_PBE.inp -0.79527067237622 OK ( 22.25 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 15.48 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 26.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-xc (72 of 257) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-1 (78 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 4.55 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 4.08 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 9.72 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 8.70 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 4.42 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 4.62 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 10.80 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 4.68 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 4.84 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 8.55 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 10.53 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 7.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt (74 of 257) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-6-2 (79 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071326 OK ( 15.19 sec) CH3-PBE0.inp -7.36936246287974 OK ( 13.77 sec) CH3-PBE0_TC.inp -7.35880126707150 OK ( 20.90 sec) CH4-HSE06.inp -8.07752172778761 OK ( 13.17 sec) CH4-HSE06_2.inp -8.07752172778761 OK ( 11.42 sec) CH4-HSE06_TC_2.inp -8.07752172778762 OK ( 15.79 sec) CH4-rsLDA.inp -8.07876568953426 OK ( 12.96 sec) CH4-PBE0.inp -8.07859057522729 OK ( 10.82 sec) CH4-PBE0_TC.inp -8.06493647354279 OK ( 15.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-wfn-fitting (73 of 257) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-12 (80 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886991 OK ( 35.23 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 36.43 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 15.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-2-2 (77 of 257) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lvlshift (81 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 15.60 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 30.62 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 14.23 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 2.57 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 2.96 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 8.67 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 14.66 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 8.73 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 9.79 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 9.39 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 5.80 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 8.32 sec) water_xTB.inp 0.185374E+00 OK ( 10.07 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 11.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-tddfpt-stda (75 of 257) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-plus_u (82 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 17.31 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 17.04 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272435 OK ( 17.05 sec) si8_noort_broy_wc_direct_ene.inp 555.1771778010 OK ( 17.22 sec) si8_lsd_broy_stm.inp -30.92831595126391 OK ( 5.49 sec) si8_lsd_broy_wc_ene.inp 1440.4655686232 OK ( 4.97 sec) si8_lsd_broy_wc.inp 2032.3788467218 OK ( 6.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-6-2 (79 of 257) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-1-3 (83 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 5.78 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 14.30 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 13.66 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 19.39 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581142 OK ( 4.42 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997487 OK ( 4.51 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 18.64 sec) H2O-tpssx_libxc.inp -33.88300963208539 OK ( 3.89 sec) diamond_br89_libxc_uks.inp -11.06581614908339 OK ( 43.47 sec) diamond_br89_libxc.inp -11.06581614908338 OK ( 22.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-libxc (76 of 257) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-4 (84 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 7.95 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.18 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 8.46 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.63 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 8.64 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.07 sec) c2h2-gpw-restore.inp -12.47387109223792 OK ( 8.94 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lvlshift (81 of 257) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-1 (85 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 10.01 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 9.80 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739741 OK ( 4.45 sec) Ar_spatial_dep_dielec.inp -33.08869360711057 OK ( 11.58 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132743 OK ( 18.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-1-3 (83 of 257) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gw-ic-model (86 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205330912 OK ( 1.68 sec) H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 7.78 sec) H2O-qmmm-gauss-2.inp -16.86188849951806 OK ( 2.13 sec) H2O-qmmm-gauss-3.inp -16.83342020737235 OK ( 2.63 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 4.34 sec) H2O-qmmm-gauss-5.inp -16.86188849951916 OK ( 2.42 sec) H2O-qmmm-gauss-6.inp -16.78375982393473 OK ( 2.37 sec) H2O-qmmm-gauss-7.inp -16.89896479548571 OK ( 2.42 sec) H2O-qmmm-gauss-8.inp -16.87501328403044 OK ( 2.35 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 2.23 sec) H2O-qmmm-gauss-10.inp -16.76034008277635 OK ( 1.66 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.42 sec) H2O-qmmm-gauss-12.inp -16.85836829399381 OK ( 2.25 sec) H2O-qmmm-gauss-13.inp -16.67363982385659 OK ( 2.49 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 3.78 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 5.72 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.13 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.31 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 3.14 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 4.48 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 4.74 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136608 OK ( 28.75 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358948 OK ( 39.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-1 (78 of 257) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-md (87 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 15.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gw-ic-model (86 of 257) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-1 (88 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.43 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.47 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.63 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.57 sec) water_massive.inp -0.643671130284E+01 OK ( 1.07 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.57 sec) acn-3.inp - OK ( 1.35 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.70 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.66 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.56 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.75 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.03 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.32 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.04 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.08 sec) test_ub2.inp 2.580760859555949 OK ( 0.03 sec) mfi.inp 0.433855168086E+00 OK ( 0.61 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.31 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.70 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.18 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.55 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.56 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.28 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.27 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.39 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.43 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.19 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.29 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.15 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.19 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.15 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.67 sec) interface.inp -0.582242994901E+00 OK ( 0.54 sec) interface-2.inp - OK ( 0.54 sec) mfi_geo.inp 0.1229559807 OK ( 0.43 sec) mfi_geo2.inp 0.0119785072 OK ( 0.76 sec) mfi_geo3.inp 0.0000039863 OK ( 1.15 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.42 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.45 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.39 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.46 sec) argon_opt_cell.inp -0.1961398011 OK ( 17.11 sec) argon_opt_cell_ks.inp -0.1951723631 OK ( 9.97 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.75 sec) Si_tersoff.inp -4.9278652447 OK ( 5.33 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.87 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.91 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 sec) ch4legendre.inp 0.000337730329915 OK ( 0.03 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-12 (80 of 257) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-mp2 (89 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 7.63 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825754 OK ( 6.99 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541997 OK ( 7.60 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825754 OK ( 6.75 sec) MD-1.inp -8.09070010053862 OK ( 21.09 sec) MD-2_OT.inp -8.08815690629044 OK ( 19.78 sec) MD-2_no_OT.inp -8.08817594705228 OK ( 18.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-4 (84 of 257) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-2 (90 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142589 OK ( 5.22 sec) H2O-rks-otcg.inp 0.00810424619510 OK ( 5.68 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 5.37 sec) H2O-uks-otcg.inp 0.00708256744905 OK ( 7.10 sec) H2O-rks-diag-mulliken.inp 0.04016461164815 OK ( 5.07 sec) H2O-rks-otcg-mulliken.inp 0.04016161484756 OK ( 6.00 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 5.46 sec) H2O-uks-otcg-mulliken.inp 0.04340807277549 OK ( 7.09 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 4.72 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 5.45 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 6.12 sec) H2O-uks-otcg-lowdin.inp 0.03279099851027 OK ( 7.09 sec) H2O-rks-u_ramping.inp 0.04016157905299 OK ( 9.72 sec) H2O-uks-u_ramping.inp 0.04016672559895 OK ( 13.51 sec) H2O-rks-u_ramping_reset.inp 0.04016030370922 OK ( 11.44 sec) H2O-uks-u_ramping_reset.inp 0.04016518518088 OK ( 15.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-plus_u (82 of 257) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nonortho (91 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207360142 OK ( 13.60 sec) almo-md-full-x-then-scf.inp -136.986095054990386 OK ( 20.91 sec) almo-md-no-aspc.inp -136.473484272132026 OK ( 9.06 sec) xalmo-scf-md.inp -136.705599283542966 OK ( 14.09 sec) almo-md.inp -136.622582484211705 OK ( 8.67 sec) almo-md-wannier.inp -136.473478973449602 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-md (87 of 257) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-4 (92 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324503 OK ( 12.24 sec) RI_MP2_H2O_MME.inp -17.054236987682280 OK ( 7.43 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837356 OK ( 13.70 sec) RI_MP2_CH3.inp -7.284101370683595 OK ( 9.75 sec) opt_basis_O_ext_init.inp -0.09704622647316 OK ( 9.73 sec) opt_basis_O_auto_gen.inp -0.09700205926581 OK ( 10.39 sec) opt_basis_O_num_func.inp -0.09706593317883 OK ( 9.87 sec) RI_MP2_CH3_auto.inp -7.283986189880859 OK ( 9.84 sec) RI_MP2_H2O_svd.inp -17.049450983956827 OK ( 7.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-mp2 (89 of 257) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/SE/regtest (93 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916423 OK ( 2.23 sec) H2_pao_exp.inp -1.160920889695198 OK ( 24.30 sec) H2_pao_fock.inp -1.160920879110150 OK ( 22.95 sec) H2_pao_rotinv.inp -1.160920882475988 OK ( 6.14 sec) H2_pao_gth.inp -1.160920853937612 OK ( 13.58 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 6.72 sec) H2_pao_exp_checkgrad.inp - OK ( 3.95 sec) H2_pao_fock_checkgrad.inp - OK ( 7.22 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.71 sec) H2_pao_gth_checkgrad.inp - OK ( 13.69 sec) H2_pao_fock_checkforces.inp - OK ( 5.00 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.83 sec) H2O_hybrid_ML.inp -17.187378917493060 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-1 (88 of 257) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-7-2 (94 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nonortho graphite.inp -0.195249325142E+02 OK ( 3.92 sec) graphite2.inp -0.197272966943E+02 OK ( 4.14 sec) graphite3.inp -0.195249325140E+02 OK ( 3.85 sec) graphite-stm.inp - OK ( 20.87 sec) graphite-lumo.inp -15.517030 OK ( 7.67 sec) graph_b111.inp 2.15956188E+01 OK ( 17.54 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 19.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nonortho (91 of 257) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-uks-1 (95 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.12 sec) Ag.inp -5315.691187428839 OK ( 0.41 sec) Al.inp -242.815232497779 OK ( 0.27 sec) Am.inp -30427.792798441747 OK ( 0.41 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847649 OK ( 0.37 sec) At.inp -21838.167125322630 OK ( 0.08 sec) Au.inp -19017.203789898093 OK ( 0.19 sec) Ba.inp -8135.267022793010 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.12 sec) Bi.inp -21538.492056252449 OK ( 0.58 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137114 OK ( 0.27 sec) Br.inp -2573.230344502085 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522527 OK ( 0.04 sec) Ce.inp -7580.953295739575 OK ( 0.28 sec) Cf.inp -32945.088998310384 OK ( 0.15 sec) C.inp -37.800453482379 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854830 OK ( 0.14 sec) Co.inp -1380.064008932945 OK ( 0.23 sec) Cr.inp -1048.280115347585 OK ( 0.23 sec) Cs.inp -7783.852858866961 OK ( 0.38 sec) Cu.inp -1660.947580362259 OK ( 0.37 sec) Dy.inp -12424.359254432271 OK ( 0.30 sec) Er.inp -13365.376348109556 OK ( 0.28 sec) Es.inp -28975.418149043056 OK ( 0.03 sec) Eu.inp -11038.900942216129 OK ( 0.33 sec) Fe.inp -1269.185907354047 OK ( 0.09 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344732 OK ( 0.23 sec) Fr.inp -24256.533496930195 OK ( 0.28 sec) Ga.inp -141.305136524844 OK ( 0.10 sec) Gd.inp -10382.687670791553 OK ( 0.20 sec) Ge.inp -2076.605271023549 OK ( 0.50 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084752 OK ( 0.23 sec) Hg.inp -18489.969415112217 OK ( 0.51 sec) H.inp -0.457648648451 OK ( 0.05 sec) Ho.inp -12061.463640656404 OK ( 0.27 sec) I.inp -6277.337937891349 OK ( 0.04 sec) In.inp -5742.002592064526 OK ( 0.35 sec) Ir.inp -16809.392853649344 OK ( 0.39 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503373 OK ( 0.07 sec) La.inp -8907.178393447892 OK ( 0.12 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558703 OK ( 0.14 sec) Lu.inp -13847.754838320006 OK ( 0.13 sec) Md.inp -32034.920390459134 OK ( 0.17 sec) Mg.inp -199.838235999807 OK ( 0.05 sec) Mn.inp -1148.426745992361 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.52 sec) Nb.inp -3788.706944734591 OK ( 0.20 sec) Nd.inp -9285.360557295484 OK ( 0.57 sec) Ne.inp -128.741292431383 OK ( 0.45 sec) Ni.inp -1507.584369129007 OK ( 0.44 sec) N.inp -54.324392743876 OK ( 0.14 sec) No.inp -32781.062987846992 OK ( 0.17 sec) Np.inp -26324.227023421885 OK ( 0.09 sec) O.inp -74.916452218172 OK ( 0.11 sec) Os.inp -16293.593739778864 OK ( 0.23 sec) Pa.inp -25009.637645804334 OK ( 0.22 sec) Pb.inp -19523.620036653618 OK ( 0.35 sec) Pd.inp -4937.941493761921 OK ( 0.42 sec) P.inp -341.025422074613 OK ( 0.68 sec) Pm.inp -9651.249736044914 OK ( 0.26 sec) Po.inp -20670.502303047539 OK ( 0.20 sec) Pr.inp -8895.969300207915 OK ( 0.19 sec) Pt.inp -16995.855824396454 OK ( 0.16 sec) Pu.inp -27028.459891878912 OK ( 0.40 sec) Ra.inp -14723.104398983774 OK ( 0.10 sec) Rb.inp -2936.319637163680 OK ( 0.47 sec) Re.inp -15779.783125021448 OK ( 0.14 sec) Rh.inp -4682.991529519682 OK ( 0.07 sec) Rn.inp -21819.776384259352 OK ( 0.55 sec) Ru.inp -4438.882360361499 OK ( 0.24 sec) Sb.inp -6310.230407621429 OK ( 0.21 sec) Sc.inp -758.665287388327 OK ( 0.18 sec) Se.inp -2401.120959563849 OK ( 0.32 sec) Si.inp -289.360567005379 OK ( 0.29 sec) S.inp -398.093297681921 OK ( 0.26 sec) Sm.inp -10038.122558654832 OK ( 0.46 sec) Sn.inp -6019.814831869669 OK ( 0.22 sec) Sr.inp -3129.388218546497 OK ( 0.21 sec) Ta.inp -14795.474901677388 OK ( 0.27 sec) Tb.inp -11229.649115708396 OK ( 0.19 sec) Tc.inp -4206.714144398876 OK ( 0.13 sec) Te.inp -6614.277191170429 OK ( 0.35 sec) Th.inp -24362.665311389985 OK ( 0.40 sec) Ti.inp -849.069869775763 OK ( 0.30 sec) Tl.inp -18964.980392422680 OK ( 0.17 sec) Tm.inp -12943.673231341269 OK ( 0.43 sec) U.inp -25598.130377186128 OK ( 0.74 sec) V.inp -941.660675122608 OK ( 0.11 sec) W.inp -15283.018032218426 OK ( 0.28 sec) Xe.inp -5307.534782330842 OK ( 0.18 sec) Yb.inp -13395.794054369188 OK ( 0.14 sec) Y.inp -3333.557345854172 OK ( 0.13 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697584 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-1 (85 of 257) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-periodic (96 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649561841 OK ( 6.57 sec) almo-no-deloc.inp -137.557304847839760 OK ( 6.50 sec) s-almo-no-deloc.inp -376.100811039361815 OK ( 18.26 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343522 OK ( 16.00 sec) FH-chain.inp -98.108319996509124 OK ( 7.80 sec) ion-pair.inp -115.006279639495474 OK ( 35.90 sec) LiF.inp -127.539319485637748 OK ( 15.26 sec) zero-electron-frag.inp -98.728605260076577 OK ( 14.57 sec) matrix-iterate.inp -127.379124535162447 OK ( 15.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-2 (90 of 257) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-4 (97 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-4 CO.inp -111.98853660284686 OK ( 2.46 sec) CO_xastpxfh.inp -92.34078808086180 OK ( 9.25 sec) CO_xastpxfh_locall.inp -92.76703520816106 OK ( 9.17 sec) CO_xastpxfh_150Ry.inp -92.84739365620365 OK ( 9.66 sec) CO_xastpxfh_pdos.inp -92.34078808086180 OK ( 14.25 sec) H2O_gpw.inp -17.10774257570911 OK ( 6.80 sec) Ne-BP.inp -128.04346037104088 OK ( 2.51 sec) H2O_gpw_full_gapw.inp -17.10774257570884 OK ( 6.87 sec) H2O_Onopaw.inp -17.10774257570905 OK ( 6.74 sec) H2O_allnopaw.inp -16.14000416636483 OK ( 15.43 sec) H2O_Hnopaw_pp.inp -14.67461500143410 OK ( 4.00 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.52 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.62 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.77 sec) H2O_Onopaw_gop.inp -17.10699808931146 OK ( 6.37 sec) Fe.inp -1169.32261586005893 OK ( 3.67 sec) H2O_constant_extpot_GAPW.inp -17.15693243216059 OK ( 4.96 sec) H2O_uniform_efield_GAPW.inp -17.15696477358623 OK ( 5.87 sec) O2_xas_beta_spin.inp -20.79715367779693 OK ( 7.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-4 (92 of 257) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw (98 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 2.29 sec) mol.inp -0.713831957463E+02 OK ( 14.34 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.79 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.88 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.98 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.97 sec) water_3_fdbg.inp -348.94150458005089 OK ( 4.51 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 4.48 sec) water_3_full.inp -12.8190719912 OK ( 3.08 sec) water_3_full_num.inp -12.8190719693 OK ( 3.08 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 10.23 sec) water_3_walls.inp -0.127764135533E+02 OK ( 9.63 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 9.83 sec) zwitt.inp -0.336338875788E+02 OK ( 7.79 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 6.12 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.81 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.35 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 7.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/SE/regtest (93 of 257) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-6 (99 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.80 sec) CH4-PBE0_TC.inp -7.94392207394995 OK ( 5.66 sec) CH3-PBE0_TC.inp -7.34351803811806 OK ( 7.96 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 9.77 sec) CH4-PBE0_TC_LRC.inp -7.96099821193446 OK ( 7.31 sec) farming-1.inp - OK ( 10.44 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853847 OK ( 3.80 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 6.99 sec) wB97X-V.inp -1.11098988553847 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-4 (97 of 257) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-1 (100 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308850 OK ( 3.92 sec) H2O-trunc-auto.inp -75.99943504308848 OK ( 3.78 sec) H2O-coul-0.inp -76.02314790926958 OK ( 3.40 sec) H2O-trunc-auto-md.inp -0.752385976592E+02 OK ( 6.17 sec) CH3-trunc-auto.inp -39.13005530671740 OK ( 6.09 sec) CH3-trunc-1.inp -39.36116309708184 OK ( 8.06 sec) CH3-trunc-auto-md.inp -0.387264302056E+02 OK ( 11.77 sec) CH3-coul-0.inp -39.39910229689183 OK ( 7.33 sec) h2o-respa.inp -76.02310918726174 OK ( 22.04 sec) h2o-respa_restart.inp -76.02267217092353 OK ( 14.94 sec) H2O-id-auto.inp -88.00800458675086 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-periodic (96 of 257) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-cdft (101 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.69 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422946 OK ( 0.66 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.79 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310740 OK ( 0.87 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.93 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741809 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.75 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 1.02 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.94 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.76 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410275 OK ( 0.74 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.88 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.98 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.90 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.95 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.79 sec) UO2-switch2binary_restart-3.inp -77.372160495540072 OK ( 0.87 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 1.00 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 0.99 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.30 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.50 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 1.22 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.79 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.78 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.94 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220080 OK ( 1.08 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.84 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 0.92 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.90 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459951 OK ( 1.20 sec) UO2-2x2x2-cascade-1.inp -77.223324647988363 OK ( 2.98 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.76 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114667 OK ( 0.80 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089596 OK ( 0.77 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.80 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.93 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.78 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.84 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.83 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915550 OK ( 0.92 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.81 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070537 OK ( 1.05 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068534 OK ( 0.82 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070594 OK ( 0.74 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853882 OK ( 1.03 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850812 OK ( 0.68 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854819 OK ( 0.61 sec) UO2-4x4x4-fixd.inp -619.588154772237090 OK ( 1.06 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.33 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.29 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.45 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-7-2 (94 of 257) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-2-2 (102 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 13.35 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 14.19 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 11.66 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 5.89 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 14.64 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 14.72 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 14.32 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 14.43 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 13.28 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 14.29 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 13.40 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 14.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-uks-1 (95 of 257) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-1 (103 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940743 OK ( 5.43 sec) HeH-water-cdft-state-1.inp - OK ( 10.19 sec) HeH-water-cdft-state-2.inp - OK ( 7.11 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 2.75 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 4.72 sec) HeH-water-mixed-cdft-3.inp -2.564762048152889 OK ( 6.26 sec) HeH-water-mixed-cdft-4.inp -2.564762048130335 OK ( 11.87 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-cdft (101 of 257) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-1-1 (104 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414043 OK ( 2.19 sec) H2O-gapw-all.inp -75.88129901177518 OK ( 2.24 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 2.40 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 2.48 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 3.17 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 2.97 sec) H2S-gapw.inp -11.26886317831714 OK ( 2.21 sec) HF_gapw_all_LB.inp -98.78814781394232 OK ( 2.29 sec) OF_gapw_all_lsd_LB.inp -174.10093735008726 OK ( 4.05 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.27 sec) He2-all.inp -5.00398521082519 OK ( 2.50 sec) He2-all-md.inp -5.02915069972209 OK ( 4.92 sec) H2O-gapw-gth-pvh.inp -17.16034506414043 OK ( 2.08 sec) H2O-gapw-all_noortho.inp -75.88145710711727 OK ( 3.59 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.71 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.77 sec) Be_GAPW.inp -14.78558413889447 OK ( 1.67 sec) Na_atom.inp -154.80563563672251 OK ( 7.37 sec) h2o_dist.inp -17.10541211309453 OK ( 2.94 sec) H2S-gapw-gop.inp -11.25667348799382 OK ( 3.60 sec) H2S-gapw-ot.inp -11.03318649928855 OK ( 4.38 sec) H2S-gapw-gop-ot.inp -11.25777225805276 OK ( 5.10 sec) xrd.inp - OK ( 2.46 sec) HF_gapw_TPSS.inp -100.48458714806489 OK ( 17.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw (98 of 257) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-4 (105 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725419567 OK ( 7.40 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 7.19 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 9.19 sec) Ar_mixed_cylindrical.inp -21.07447169544829 OK ( 9.14 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467269 OK ( 3.83 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467269 OK ( 3.89 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-1-1 (104 of 257) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kind (106 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.29 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.50 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 6.38 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 6.05 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.33 sec) no-gapw-1.inp 0.239535E+04 OK ( 12.51 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.29 sec) no-gapw-3.inp 0.135134E+05 OK ( 7.86 sec) no-gapw-4.inp 0.329469E+03 OK ( 11.13 sec) no-gapw-5.inp 0.163574E+05 OK ( 5.53 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.02 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 5.59 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 11.88 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 11.87 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 6.35 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.66 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.65 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.83 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 7.61 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.47 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.41 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-6 (99 of 257) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-polar (107 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005852 OK ( 13.38 sec) H2_dist_0.9_pao.inp -1.153696829899701 OK ( 14.34 sec) H2_dist_1.2_pao.inp -1.105593015895806 OK ( 11.55 sec) H2_dist_0.9_GP.inp -1.153605590905240 OK ( 1.55 sec) H2_dist_0.9_NN.inp -1.153602373736101 OK ( 3.72 sec) H2_dist_0.9_LAZY.inp -1.153510619361007 OK ( 1.63 sec) H2_GP_pot_checkforces.inp - OK ( 5.35 sec) H2_GP_overlap_checkforces.inp - OK ( 4.52 sec) H2_GP_r12_checkforces.inp - OK ( 4.83 sec) H2_LAZY_checkforces.inp - OK ( 5.20 sec) H2_NN_r12_checkforces.inp - OK ( 6.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-4 (105 of 257) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-5 (108 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 4.06 sec) H2O-print.inp -17.13993294347305 OK ( 8.50 sec) H2O-OT-1.inp -17.13993288711864 OK ( 5.06 sec) H2O-OT-2.inp -17.13993271169252 OK ( 5.18 sec) H2O-OT-3.inp -17.14010565296122 OK ( 8.07 sec) H2O-OT-4.inp -17.13983663796185 OK ( 4.33 sec) H2O-OT-5.inp -17.14028120016572 OK ( 4.29 sec) H2O-OT-6.inp -17.14023441038940 OK ( 6.29 sec) H2-1.inp -0.81434928939885 OK ( 2.21 sec) H2-2.inp -0.80551808334119 OK ( 2.07 sec) H2-3.inp -0.81893458480537 OK ( 2.26 sec) Ar-14.inp -20.95260103651542 OK ( 1.49 sec) Ar-15.inp -20.94915328744441 OK ( 2.62 sec) Ar-16.inp -20.95260103651542 OK ( 1.42 sec) Ar-17.inp -20.94915310647809 OK ( 2.65 sec) Ar-18.inp -20.95260103651542 OK ( 1.53 sec) Ar-19.inp -20.94915329488926 OK ( 2.74 sec) Ar-20.inp -20.95260103651542 OK ( 1.43 sec) Ar-21.inp -20.94915329581157 OK ( 2.44 sec) H2O-7.inp -16.61131960956054 OK ( 2.83 sec) H2O-8.inp -16.81098263922690 OK ( 7.03 sec) H2O-9.inp -16.81101028393628 OK ( 5.43 sec) H2O-10.inp -16.81101154661028 OK ( 6.48 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 6.07 sec) H2O-OT-ASPC-2.inp -17.13994191008365 OK ( 5.27 sec) H2O-OT-ASPC-3.inp -17.13994199189047 OK ( 5.79 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 6.11 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 4.83 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 4.82 sec) H2O-bs_input.inp -17.13993294347305 OK ( 4.17 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 6.70 sec) H2O-broyden-2.inp -17.16049547937293 OK ( 6.49 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 7.73 sec) H2O-magnetic.inp 0.00000000 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-1 (100 of 257) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-1 (109 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kind ch2o_1.inp -22.56644338703067 OK ( 2.66 sec) ch2o_2.inp -22.56644338703067 OK ( 2.80 sec) ch2o_3.inp -59.93603129436880 OK ( 2.85 sec) ch2o_4.inp -59.93603129436841 OK ( 2.46 sec) ch2o_5.inp -22.56644338703067 OK ( 2.58 sec) ch2o_6.inp -59.93603129436841 OK ( 2.35 sec) ch2o_7.inp -22.56644338703067 OK ( 2.93 sec) ch2o_8.inp -22.56644338703072 OK ( 3.01 sec) ch2o_9.inp -22.56644338703072 OK ( 2.44 sec) H2_upf.inp -1.13501865813001 OK ( 5.25 sec) H2O_upf.inp -17.11481855701672 OK ( 9.28 sec) CH2O_upf.inp -22.74202569097617 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-kind (106 of 257) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-2 (110 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.98 sec) h2o_LRraman_loc.inp 0.00915 OK ( 7.47 sec) h2o_LRraman_noort.inp 0.02330 OK ( 6.48 sec) H2O_md_polar.inp 0.63564 OK ( 18.67 sec) xTB_LRraman.inp 0.00624 OK ( 1.34 sec) xTB_LRraman_loc.inp 0.00868 OK ( 1.29 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-polar (107 of 257) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-1 (111 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258178 OK ( 16.73 sec) ZrF2-PM6.inp -986.05934590951972 OK ( 5.80 sec) Hg_cat.inp -17.60873200000000 OK ( 0.47 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.21 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.14 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.12 sec) Fe2.inp -841.18110698087833 OK ( 1.20 sec) FeC.inp -545.05816363206486 OK ( 1.32 sec) FeH_1cat.inp -427.83088810217504 OK ( 1.16 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.68 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.71 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.06 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 15.19 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258815 OK ( 15.76 sec) CH3Cl2.inp -675.24590158166961 OK ( 5.30 sec) c2h5cl.inp -567.95662868872796 OK ( 22.02 sec) sio2.inp -655.26147156431978 OK ( 9.46 sec) stp1.inp -1789.84713338782581 OK ( 3.19 sec) stp2.inp -1866.80999960502027 OK ( 2.60 sec) stp3.inp -1830.57737362865873 OK ( 2.97 sec) stp4.inp -1855.59205973407916 OK ( 2.59 sec) stp6.inp -1789.84713338782581 OK ( 2.98 sec) scan_zn_1w_cp2k.inp -282.31129947389337 OK ( 3.98 sec) zn_1w_debug.inp -329.29454943644572 OK ( 18.52 sec) H2O-32.inp -10178.11028409535720 OK ( 3.16 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 1.11 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.83 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.91 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-2-2 (102 of 257) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-4 (112 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-1 CO.inp -110.24233125201454 OK ( 1.74 sec) CO_xastphh.inp -100.25171072116611 OK ( 7.27 sec) CO_xastphh_r.inp -90.51322995242317 OK ( 7.44 sec) CO_xastpfh.inp -79.09997117400191 OK ( 8.10 sec) CH3SH_xastpfh_overlap.inp -430.51912534155110 OK ( 29.26 sec) CH3SH_xastpfh_list.inp -430.51907934798214 OK ( 14.28 sec) c8_pmix_gapw_all.inp -302.63376739633441 OK ( 7.16 sec) c8_pmix_gapw_all_xashh.inp -297.77088288761729 OK ( 18.17 sec) c8_broy_gapw_all.inp -303.76231051465902 OK ( 2.18 sec) c8_broy_gapw_all_xashh.inp -296.95066303780385 OK ( 24.26 sec) CO_xastpfh_gsot.inp -79.09997113686508 OK ( 11.32 sec) CO_xastpflex.inp -104.77564814878639 OK ( 9.84 sec) CO_xastpflex_c0.3l0.7.inp -96.35064387323469 OK ( 7.17 sec) CO_xastpflex_c0.3.inp -96.24333752598399 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-1 (103 of 257) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-4 (113 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 8.74 sec) JAC_us.inp -0.123302841454E+03 OK ( 9.21 sec) JAC_gen.inp -0.125331681881E+03 OK ( 9.82 sec) arginine.inp 0.109450724370E+00 OK ( 0.17 sec) arginine0.inp 0.115267385339E+00 OK ( 0.19 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.17 sec) water_reord.inp 0.183700943310E-02 OK ( 1.27 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.78 sec) liquid.inp -0.857747949868E+02 OK ( 1.46 sec) wat125.inp -0.201482786158E+01 OK ( 0.86 sec) wat125_Tanneal.inp 125.767 OK ( 0.91 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.88 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.69 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.71 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.56 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.32 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.99 sec) acn-2.inp - OK ( 1.47 sec) H2OFe-5_75-2.inp - OK ( 0.75 sec) I3.inp 0.130398739829E+02 OK ( 0.71 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-5 (108 of 257) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-3 (114 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276413 OK ( 8.86 sec) CH3_GPW.inp -7.299545357478266 OK ( 15.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-3 (114 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sccs-2 (115 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844664 OK ( 6.08 sec) almo-guess.inp -137.653042892983933 OK ( 8.67 sec) almo-scf.inp -137.652214083391954 OK ( 9.45 sec) almo-d.inp -85.963944792949817 OK ( 18.79 sec) almo-fullx.inp -137.653899517154258 OK ( 7.28 sec) almo-fullx-then-scf.inp -137.653043387273613 OK ( 7.86 sec) almo-then-wannier.inp -137.653091045559876 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-1 (111 of 257) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-3 (116 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703274 OK ( 10.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sccs-2 (115 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hole-funct (117 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.51 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.62 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106244 OK ( 0.96 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.62 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.11 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 1.32 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 0.88 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.69 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 1.62 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.40 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.23 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.19 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.62 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.61 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.18 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.70 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.28 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.34 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.48 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.49 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.61 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.67 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.78 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.98 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.97 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.32 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.12 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-4 (112 of 257) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/MC/regtest (118 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 6.89 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 5.47 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 8.07 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 7.64 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 5.55 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 8.16 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 7.72 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 6.87 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 7.97 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 8.18 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 7.06 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 8.45 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.91 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 7.03 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 17.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-1 (109 of 257) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-2 (119 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 5.35 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832586 OK ( 7.27 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 2.34 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 2.02 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 1.31 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730650 OK ( 4.44 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 2.00 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835216 OK ( 6.74 sec) CH_GV09_1.0.inp -4.43307760726262 OK ( 8.44 sec) H2O_GV09_1.0.inp -13.36025091212546 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hole-funct (117 of 257) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-bs (120 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 4.46 sec) MC_QS_restart.inp -51.34909000 OK ( 4.67 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.11 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 0.94 sec) GEMC_swap_box1.inp 0.55872200 OK ( 1.72 sec) canonical.inp 0.55333815 OK ( 0.11 sec) canonical_bias.inp 0.38566238 OK ( 0.40 sec) virial.inp -.723498E+03 OK ( 0.63 sec) hmc.inp -2.49775342 OK ( 8.99 sec) MC_QS_cluster.inp -123.50714373284485 OK ( 20.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/MC/regtest (118 of 257) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-filtermat (121 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167792 OK ( 2.16 sec) N3-2.inp -29.65932125325886 OK ( 4.63 sec) N3-3.inp -29.49104040671066 OK ( 4.82 sec) N3-4.inp -29.21393266856266 OK ( 5.34 sec) N3-5.inp -29.50636857425017 OK ( 5.88 sec) N3-6.inp -29.47155900769148 OK ( 5.07 sec) N3-7.inp -29.34245996476045 OK ( 6.23 sec) N3-8.inp -27.49588880538697 OK ( 6.29 sec) N3-9.inp -29.51855126439149 OK ( 4.96 sec) N3-10.inp -29.76885496566484 OK ( 4.43 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 2.83 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 4.06 sec) H-1.inp -0.48747822927140 OK ( 1.40 sec) H-2.inp -0.48747588716604 OK ( 1.18 sec) H2O-1.inp -15.42239209735921 OK ( 4.08 sec) H2O.inp -17.16150637179506 OK ( 5.08 sec) H2O-dist-1.inp -34.28553811389430 OK ( 2.64 sec) H2O-dist-2.inp -34.28553811389430 OK ( 2.87 sec) H2O-dist-3.inp -34.28553811389430 OK ( 2.70 sec) H2O-dist-4.inp -34.28553811389430 OK ( 2.71 sec) H2O-dist-8.inp -33.47012389901158 OK ( 1.16 sec) H2_trip.inp -0.71619563505474 OK ( 1.72 sec) C-sic-1.inp -5.25260234791276 OK ( 2.89 sec) C-sic-2.inp -5.28420620593519 OK ( 2.70 sec) C_ot.inp -5.33746454516257 OK ( 2.06 sec) C_fermi.inp -5.34109284627950 OK ( 1.49 sec) Al_fermi.inp -8.17296838739047 OK ( 3.00 sec) H2O-plan-2.inp - OK ( 5.36 sec) H2O-plan-3.inp - OK ( 8.33 sec) H2O-broy.inp -15.92280592863544 OK ( 3.88 sec) H2O-dist-17.inp -33.47012389901158 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-2 (110 of 257) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-4 (122 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668849886 OK ( 7.18 sec) Al2O3.inp -202.455703790501730 OK ( 15.20 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 7.91 sec) Co_complex.inp -134.129933981939757 OK ( 12.12 sec) N3_rp_md.inp -270.165560049582950 OK ( 29.26 sec) N3_dp_md.inp -270.165693708853269 OK ( 27.10 sec) N3_rp_dp_md.inp -270.165612978419460 OK ( 29.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-4 (113 of 257) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-7 (123 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 2.15 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 2.42 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 1.70 sec) H2_curvy-1.inp -27.808687287775605 OK ( 2.30 sec) H2_curvy-2.inp -27.808687287775609 OK ( 4.37 sec) H2_curvy-3.inp -27.808687287775605 OK ( 2.33 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 3.41 sec) H2O-ewindow-01.inp -17.178459065025756 OK ( 7.30 sec) H2O-dft-ecube.inp -51.496123149381319 OK ( 8.52 sec) H2O-dipole.inp 0.48621123 OK ( 5.02 sec) H2O-restart-write.inp -51.496123149381340 OK ( 6.33 sec) H2O-restart-read.inp -51.496123418414022 OK ( 4.96 sec) H2O-restart-read-curvy.inp -51.496124073690709 OK ( 5.28 sec) H2O-curvy-prop.inp -17.163926787927700 OK ( 5.16 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 1.89 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 1.57 sec) ch4_DIIS-TRS4.inp -7.995026750654208 OK ( 3.97 sec) cho_DIIS-TRS4.inp -22.137028020221315 OK ( 5.20 sec) C_TRS4.inp -5.308278532569514 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-3 (116 of 257) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-pol (124 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641268026 OK ( 8.04 sec) Si_bulk8-2.inp -31.297821641266232 OK ( 7.08 sec) Si_bulk8-3.inp -31.297821641292710 OK ( 7.56 sec) Si_bulk8-4.inp -31.297821641246447 OK ( 7.38 sec) Si_bulk8-5.inp -31.297821640884763 OK ( 7.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-filtermat (121 of 257) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-6 (125 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833939644 OK ( 13.55 sec) cu2cl6_m3_std.inp -169.43148332432159 OK ( 13.60 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859933 OK ( 13.55 sec) cu2cl6_m3_clp6cud9.inp -183.76051965972880 OK ( 13.37 sec) o2.inp -31.67129696552288 OK ( 15.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-bs (120 of 257) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-1-2 (126 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400329 OK ( 7.51 sec) si8_broy_kry.inp -31.06534449836900 OK ( 6.54 sec) si8_broy_kry_r.inp -31.06537126808119 OK ( 14.26 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 6.59 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 7.48 sec) si8_broy_lsd.inp -31.14863007679921 OK ( 4.93 sec) md-01.inp -0.116386167908E+01 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-7 (123 of 257) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-2-1 (127 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 6.50 sec) deca_cg.inp -0.710872118265617 OK ( 0.19 sec) deca_sc.inp -0.252779471272457 OK ( 0.26 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.05 sec) nacl_cg.inp -160.303854183954797 OK ( 0.92 sec) nacl_sc.inp -160.303854183864075 OK ( 1.19 sec) quartz_cg.inp 0.110910625643E+02 OK ( 11.54 sec) quartz_sc.inp 0.110910625668E+02 OK ( 11.10 sec) flibe.inp -0.117512040363E+01 OK ( 0.14 sec) fli_small1.inp 1.310083443876858 OK ( 0.10 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-pol (124 of 257) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-vdw-corr-2 (128 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.04 sec) O2.inp -23.350344185743424 OK ( 4.35 sec) H2O-3.inp -23.374149178307569 OK ( 16.01 sec) N3-rp_colvar.inp -270.215634431176227 OK ( 27.85 sec) Periclase.inp -44.998481897029251 OK ( 5.74 sec) Periclase_2.inp -42.823082221854293 OK ( 10.04 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 4.94 sec) LM-KSDO.inp -5270.28169316253752 OK ( 15.68 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 17.81 sec) SiO2.inp -2190.75485281184592 OK ( 10.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-2 (119 of 257) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sparsity (129 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797674 OK ( 7.40 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672589 OK ( 9.28 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209138 OK ( 9.99 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230161 OK ( 3.80 sec) Ar_neumann.inp -21.07453252008635 OK ( 9.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-1-2 (126 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-2 (130 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.30 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.17 sec) JAC_distr.inp -0.123353543684E+03 OK ( 10.05 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.75 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.68 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.64 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.34 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.68 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.43 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.18 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.09 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.16 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.29 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.23 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.40 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.60 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.46 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.66 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.16 sec) cubane_15.inp 0.1143720633 OK ( 0.93 sec) cubane_0.inp 0.1143720633 OK ( 1.23 sec) cf_genpot_debug.inp - OK ( 0.20 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.24 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.31 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.42 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.06 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.28 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.22 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.27 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.25 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-6 (125 of 257) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-double-hybrid-2 (131 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.87 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 5.53 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 6.12 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 14.03 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.12 sec) c2h2_list-1.inp 0.287950E+03 OK ( 8.15 sec) no_list-1.inp 0.105739E+04 OK ( 11.04 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 18.39 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 24.50 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 10.25 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 5.58 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 6.26 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 16.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-4 (122 of 257) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest (132 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508270 OK ( 6.71 sec) H2O_DSD-BLYP.inp -76.311305833142669 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-double-hybrid-2 (131 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-1 (133 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 4.11 sec) Ar-ref-2.inp -42.09263109461519 OK ( 3.94 sec) Ar-ref-3.inp -42.11488990470019 OK ( 9.24 sec) Ar-ref-4.inp -42.28547136845756 OK ( 10.61 sec) Ar-ref-5.inp -42.11488990470018 OK ( 5.90 sec) Ar-ref-6.inp -42.28547136845754 OK ( 6.17 sec) Ar-ref-7.inp -42.28547136845751 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sparsity (129 of 257) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-dm (134 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.24 sec) dftd3_t5.inp -0.00012095226817 OK ( 3.28 sec) dftd3_t6.inp -84.2986351038 OK ( 5.92 sec) dftd3_t7.inp -84.2986244998 OK ( 6.29 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.25 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.15 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.85 sec) dftd3_t11.inp -84.2986400085 OK ( 5.67 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.91 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.83 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.75 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.61 sec) argon-vdW-DF1.inp -85.04054534692189 OK ( 2.40 sec) argon-vdW-DF2.inp -85.20254545254934 OK ( 2.17 sec) argon-vdW-DF-cx.inp -84.54205188165837 OK ( 2.06 sec) argon-vdW-DF1-C09.inp -84.50117957603345 OK ( 2.04 sec) argon-vdW-DF-optB88.inp -84.83650261177451 OK ( 2.61 sec) argon-vdW-DF-optPBE.inp -84.83934531955923 OK ( 2.53 sec) argon-vdW-DF2-b86r.inp -84.62927314675952 OK ( 2.18 sec) argon-vdW-DF-cx0p.inp -42.30331559084072 OK ( 10.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-vdw-corr-2 (128 of 257) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-md-extrap (135 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287974 OK ( 13.08 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 12.19 sec) CH3-BP-CAUCHY.inp -7.36936246287974 OK ( 12.60 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 13.30 sec) CH4-BP-MO_DIAG.inp -8.07859057522730 OK ( 8.41 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522730 OK ( 9.58 sec) CH4-BP-NONE.inp -8.07630758920409 OK ( 9.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-2 (130 of 257) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-double-hybrid-3 (136 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.73 sec) c2h4.inp -311.78373390456750 OK ( 0.87 sec) ch2o.inp -475.58698781898636 OK ( 1.07 sec) ch4.inp -180.05471494670985 OK ( 0.77 sec) ch4-restart.inp -180.05471494670985 OK ( 0.79 sec) h2o.inp -348.56201315272006 OK ( 1.56 sec) h2o_lsd.inp -348.56201315083575 OK ( 1.73 sec) h2op.inp -325.35457974557704 OK ( 1.32 sec) hcn.inp -346.49686119222849 OK ( 0.91 sec) hf.inp -499.98506659307844 OK ( 1.58 sec) nh4.inp -256.98965446201584 OK ( 1.02 sec) st.inp -2068.33296097919265 OK ( 2.06 sec) ch4-ot.inp -180.05385433113005 OK ( 1.21 sec) h2o_lsd-ot.inp -348.56201309940417 OK ( 10.33 sec) O-ROKS.inp -316.09951999999998 OK ( 0.49 sec) O2-ROKS.inp -641.56947944509807 OK ( 1.42 sec) NO2-ROKS.inp -746.41195758854042 OK ( 1.59 sec) hf_z.inp -499.28113628477752 OK ( 1.51 sec) h2o_meta.inp -0.127588615393E+02 OK ( 8.28 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.73 sec) b2h6_pm6.inp -191.26932146375464 OK ( 1.31 sec) ch2o_pm6.inp -440.23051289700760 OK ( 1.15 sec) hcn_pm6.inp -314.52868313880811 OK ( 1.32 sec) md.inp -233.396761017515701 OK ( 3.80 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 1.25 sec) hcl.inp -279.22122951626682 OK ( 11.27 sec) hcl_ot.inp -279.22471953340943 OK ( 19.75 sec) hcl_z.inp -279.21403016786417 OK ( 9.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-2-1 (127 of 257) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-2-3 (137 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038385 OK ( 1.93 sec) H2-big-2.inp -27.808422055525483 OK ( 1.75 sec) H2-big-3.inp -27.808586398677377 OK ( 1.62 sec) H2-big-4.inp -27.808505168772413 OK ( 1.94 sec) H2-big-5.inp -18.233645147452183 OK ( 1.32 sec) H2-big-6.inp -18.233645147452183 OK ( 0.88 sec) H2-big-7.inp -27.808422055038385 OK ( 2.36 sec) H2-big-8.inp -27.808422055038385 OK ( 2.64 sec) H2-big-9.inp -27.808395635728704 OK ( 1.58 sec) H2-big-10.inp -27.861569128228393 OK ( 4.72 sec) H2-big-11.inp -27.861590942246817 OK ( 7.33 sec) H2-big-12.inp -27.808422055038385 OK ( 1.87 sec) H2O-32-se-ls-2.inp -91.844809918084735 OK ( 2.51 sec) H2-big-nimages.inp -27.808422055038385 OK ( 1.73 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 2.00 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 3.09 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-1 (133 of 257) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-2-2 (138 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320097 OK ( 6.17 sec) CH3_B2PLYP_allelec.inp -39.834792818664027 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-double-hybrid-3 (136 of 257) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-epr-1 (139 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523579 OK ( 16.95 sec) CH3-BP-NONE_DM.inp -7.36784986947975 OK ( 14.65 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 15.98 sec) CH4-BP-NONE_DM.inp -8.07630758920427 OK ( 11.61 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 13.81 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825753 OK ( 7.34 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 7.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-dm (134 of 257) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-4 (140 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134864 OK ( 35.98 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042296 OK ( 21.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ps-implicit-2-3 (137 of 257) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-3 (141 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 8.45 sec) H2O-meta.inp -17.16168353866057 OK ( 7.76 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 4.55 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 2.49 sec) H2O-meta_res2.inp -17.16019189141383 OK ( 5.82 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 4.94 sec) H2O-tpss.inp -34.47564039700902 OK ( 3.54 sec) H2O-tpss_new.inp -34.47564039700902 OK ( 3.38 sec) farming.inp - OK ( 3.51 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 7.26 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 5.31 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-2-2 (138 of 257) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-3 (142 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.75 sec) c2h4.inp -311.78373390456750 OK ( 0.91 sec) ch2o.inp -475.58698781898789 OK ( 0.84 sec) ch4.inp -180.05471494670985 OK ( 0.79 sec) ch4-restart.inp -180.05471494670985 OK ( 0.75 sec) h2o.inp -348.56201315272017 OK ( 1.50 sec) h2o_lsd.inp -348.56201315083575 OK ( 1.71 sec) h2op.inp -325.35457974557704 OK ( 1.34 sec) hcn.inp -346.49686119222849 OK ( 0.88 sec) hf.inp -499.98506659307856 OK ( 1.48 sec) nh4.inp -256.98965446201584 OK ( 1.00 sec) st.inp -2068.33296098834580 OK ( 3.34 sec) ch4-ot.inp -180.05385433113005 OK ( 1.38 sec) h2o_lsd-ot.inp -348.56201309940388 OK ( 8.88 sec) O-ROKS.inp -316.09951999999998 OK ( 0.59 sec) O2-ROKS.inp -641.56947944509704 OK ( 1.26 sec) NO2-ROKS.inp -746.41195754911496 OK ( 1.66 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.82 sec) h2op_2.inp -329.25843414282775 OK ( 4.14 sec) h2po4.inp -2630.34613336685561 OK ( 6.89 sec) geom.inp -5484.98115383715140 OK ( 12.78 sec) b2h6_pm6.inp -191.26932146375498 OK ( 1.19 sec) ch2o_pm6.inp -440.23051289700788 OK ( 1.92 sec) hcn_pm6.inp -314.52868313880748 OK ( 1.36 sec) H2O-MNDOD.inp -351.41062850631954 OK ( 1.31 sec) hcl.inp -277.98253318495534 OK ( 0.99 sec) brcl.inp -421.70439235431581 OK ( 0.76 sec) sih_x.inp -96.26092844300445 OK ( 0.60 sec) sih_y.inp -96.26092844300443 OK ( 0.57 sec) tio.inp -349.24954119989451 OK ( 1.14 sec) tio_noheader.inp -349.24954119989451 OK ( 1.14 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.76 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.72 sec) h2o_gks.inp -312.50238362395925 OK ( 0.76 sec) h2o_gks_p.inp -312.50255232278346 OK ( 2.52 sec) h2o_gks_e.inp -312.28506268669526 OK ( 1.89 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 1.49 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.92 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 1.18 sec) dimer_atprop.inp -697.08211512091975 OK ( 4.05 sec) h2o_vib.inp 1922.908914 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest (132 of 257) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-excl-R (143 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022136 OK ( 3.83 sec) extrap-2.inp -34.29743946996222 OK ( 4.68 sec) extrap-3.inp -34.29743946992896 OK ( 5.76 sec) extrap-4.inp -23.96820620700223 OK ( 4.27 sec) extrap-5.inp -34.29743946992907 OK ( 5.53 sec) extrap-6.inp -34.29743970376072 OK ( 4.07 sec) extrap-7.inp -24.76638357918636 OK ( 5.88 sec) extrap-8.inp -34.29743792263471 OK ( 4.28 sec) extrap-9.inp -34.29743942805220 OK ( 4.79 sec) extrap-10.inp -34.29743946992686 OK ( 5.96 sec) extrap-1-far.inp -34.03789069166121 OK ( 4.28 sec) extrap-2-far.inp -34.03789067208693 OK ( 4.08 sec) extrap-3-far.inp -34.03789067213849 OK ( 5.36 sec) extrap-4-far.inp -34.03789067210329 OK ( 3.46 sec) extrap-5-far.inp -34.03789067213854 OK ( 5.01 sec) extrap-6-far.inp -34.03789055570321 OK ( 4.58 sec) extrap-7-far.inp -34.03789064672490 OK ( 4.33 sec) extrap-8-far.inp -34.03789067213773 OK ( 4.46 sec) extrap-9-far.inp -34.03789088339522 OK ( 4.96 sec) extrap-10-far.inp -34.03789067213853 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-md-extrap (135 of 257) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-3 (144 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 22.17 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 21.36 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 20.92 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 15.79 sec) H2Om.inp -75.90112324269150 OK ( 9.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-epr-1 (139 of 257) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-excl-G (145 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.15 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.27 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.25 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.40 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.15 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.23 sec) al2o3.inp -0.281494799779E+03 OK ( 1.02 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.73 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.33 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.33 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.33 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.41 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.19 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.24 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.06 sec) NaCl.inp -0.754271873807E+02 OK ( 0.90 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.81 sec) water_2_TS.inp -0.0007023080 OK ( 2.21 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.97 sec) argon.inp -0.0001787063 OK ( 1.62 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.89 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 1.89 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 1.08 sec) agpt.inp -0.292077327941E+01 OK ( 0.67 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.15 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-3 (141 of 257) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-2 (146 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223436 OK ( 7.21 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401852 OK ( 3.83 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 4.17 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732699922 OK ( 9.52 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245512920 OK ( 5.02 sec) Li-hybrid-MCY3.inp -7.46323602712948 OK ( 12.45 sec) Ne-hybrid-MCY3.inp -128.86159937472848 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-3 (142 of 257) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lrigpw (147 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.52 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.09 sec) nh3-meta-ref.inp - OK ( 0.24 sec) nh3-meta-ref2.inp - OK ( 0.11 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.06 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.18 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.92 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.06 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.02 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.15 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.28 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.56 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.61 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.71 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.62 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.65 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.63 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.21 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.24 sec) loop.inp -0.110975214201E+01 OK ( 0.36 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.13 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.16 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.67 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.67 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.66 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.70 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.62 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.07 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.11 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.15 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.84 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.24 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.15 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.19 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.11 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.00 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.59 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.62 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.04 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.13 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.12 sec) nh3-meta-walks_2r.inp 0.146633526481E-01 OK ( 1.03 sec) H2O-meta-combine.inp 0.103330417345E-02 OK ( 0.64 sec) lewis.inp -25.423499443424980 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-4 (140 of 257) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lrigpw-2 (148 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137121 OK ( 1.98 sec) C4H10-qmmm-gauss-1.inp -27.99615935897755 OK ( 1.72 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 1.90 sec) C4H10-qmmm-gauss-3.inp -16.28646466174806 OK ( 3.57 sec) C4H10-qmmm-gauss-4.inp -14.20640099562777 OK ( 3.41 sec) C4H10-qmmm-gauss-5.inp -14.20640099562916 OK ( 3.13 sec) C4H10-qmmm-gauss-6.inp -14.20640099562843 OK ( 3.25 sec) C4H10-qmmm-gauss-7.inp -14.93841856836977 OK ( 3.25 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 2.00 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 2.31 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 3.25 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.78 sec) sio2-qmmm-gauss-1.inp -487.25602648637437 OK ( 2.94 sec) sio2-qmmm-gauss-2.inp -487.31898448589425 OK ( 2.55 sec) sio2-qmmm-gauss-3.inp -488.02714102072400 OK ( 2.26 sec) constr.inp -28.2314151411 OK ( 5.00 sec) C4H10-qmmm-gauss-12.inp -14.20640099562821 OK ( 3.27 sec) constr_hb_mm.inp -30.72831524249790 OK ( 4.49 sec) constr_hb_qm.inp -30.55019251858340 OK ( 4.24 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-3 (144 of 257) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-3 (149 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285696 OK ( 5.14 sec) H2_tz2p_lri_diag.inp -1.05776908392519 OK ( 2.32 sec) H2_tz2p_lri_ot.inp -1.10263848158245 OK ( 2.63 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.85 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.24 sec) O2_debug_ints.inp - OK ( 3.25 sec) H2O_lri_stress.inp -17.14960221355764 OK ( 3.97 sec) H2O_lri_inv_autoselect.inp -17.14529622380627 OK ( 2.46 sec) H2O_lri_shg.inp -10.25090613732632 OK ( 3.03 sec) H2O_lri_molopt.inp -17.16069077845284 OK ( 6.45 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lrigpw (147 of 257) done in 66.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600787583611 OK ( 6.81 sec) 2H2O_dpa_2.inp -34.38595896531226 OK ( 6.86 sec) 2H2O_dpa_3.inp -34.38555826464504 OK ( 7.29 sec) 2H2O_dpa_4.inp -34.32111666432404 OK ( 6.35 sec) 2H2O_dpa_5.inp -34.38555812852439 OK ( 9.97 sec) 2H2O_dpa_6.inp -34.32111662250353 OK ( 10.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lrigpw-2 (148 of 257) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-3 (150 of 257) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gw-cubic (151 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.25 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.08 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.09 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.07 sec) F_4.inp -23.517790822115 OK ( 0.05 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868814 OK ( 5.02 sec) Ru.inp -15.9518066199 OK ( 2.19 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 3.14 sec) atom_1.inp -0.462506882641 OK ( 0.10 sec) atom_2.inp -0.356859139125 OK ( 0.10 sec) atom_3.inp -0.462506882641 OK ( 0.16 sec) atom_4.inp -0.146531730136 OK ( 0.13 sec) atom_5.inp -0.462506882641 OK ( 0.10 sec) atom_c1.inp -0.460470116001 OK ( 0.05 sec) atom_c2.inp -0.348633649362 OK ( 0.05 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.05 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.03 sec) slater_1.inp -526.292493965898 OK ( 0.03 sec) slater_2.inp -24.243036046115 OK ( 0.20 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.06 sec) slater_6.inp 3762956.0619062707 OK ( 0.17 sec) slater_7.inp -2.8616551247 OK ( 0.60 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.21 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766750989 OK ( 2.79 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.18 sec) C_tpss.inp -37.801438870459 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-2 (146 of 257) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-double-hybrid-1 (152 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.20 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.13 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 ( 0.16 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.16 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 ( 0.15 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.13 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.15 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-excl-R (143 of 257) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-4 (153 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.19 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.20 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.13 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-excl-G (145 of 257) done in 140.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346196123883 OK ( 11.77 sec) H2O_B2PLYP.inp -76.294872753305029 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-double-hybrid-1 (152 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-3 (154 of 257) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-6-4 (155 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464049 OK ( 10.70 sec) H2O_ADMM_MP2.inp -17.098151921324142 OK ( 19.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-4 (153 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/LIBTEST (156 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 8.72 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522730 OK ( 9.02 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 8.79 sec) CH4-BP-CAUCHY.inp -8.07859057522729 OK ( 9.43 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 8.51 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 6.21 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003740695 OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-3 (149 of 257) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-5-vib (157 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615062 OK ( 2.04 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 2.73 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 2.77 sec) HeH-mixed-cdft-1.inp 509.054275707943 OK ( 1.29 sec) HeH-mixed-cdft-2.inp 509.054275707943 OK ( 1.17 sec) HeH-mixed-cdft-3.inp 544.950180203926 OK ( 1.06 sec) HeH-mixed-cdft-11.inp 616.641603573445 OK ( 1.24 sec) HeH-mixed-cdft-4.inp -2.432588089626534 OK ( 1.23 sec) HeH-mixed-cdft-5.inp -2.432588089626534 OK ( 1.28 sec) HeH-mixed-cdft-6.inp -2.438344396867127 OK ( 2.90 sec) HeH-mixed-cdft-7.inp -2.438344396867127 OK ( 2.93 sec) HeH-mixed-cdft-12.inp -2.84548287253437 OK ( 1.12 sec) HeH-mixed-cdft-8.inp 509.054275707943 OK ( 1.62 sec) HeH-mixed-cdft-9.inp -2.432588089626534 OK ( 1.59 sec) HeH-mixed-cdft-10.inp -2.438344396867130 OK ( 3.90 sec) HeH-mixed-cdft-13.inp -2.84548287253437 OK ( 1.40 sec) HeH-mixed-cdft-14.inp -2.432588089626534 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-3 (150 of 257) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-stress (158 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664256 OK ( 2.36 sec) c8_broy.inp -43.77621008751655 OK ( 2.30 sec) c8_broy_gop.inp -44.22132785401325 OK ( 5.01 sec) c8_broy_gapw.inp -41.31719460954844 OK ( 2.91 sec) c8_broy_gapw_gop.inp -41.82739236901083 OK ( 5.07 sec) Ne_nlcc_md.inp -70.15254024270546 OK ( 7.15 sec) c8_broy_elpa.inp -43.77621008751612 OK ( 2.72 sec) Ne_GAPW_nlcc_md.inp -70.17028025545670 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-6-4 (155 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-1 (159 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.59 sec) wat_freq_norot.inp 1736.710173 OK ( 0.56 sec) wat_freq_freeze.inp -37.593284 OK ( 0.59 sec) wat_mode_sel.inp - OK ( 0.54 sec) wat_mode_sel_range.inp - OK ( 0.56 sec) wat_md_vib_init.inp 165.644 OK ( 0.59 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.33 sec) N3dye_geoopt.inp 0.5616272352 OK ( 16.17 sec) N3dye_vib_bfgs.inp 1503.828295 OK ( 2.09 sec) N3dye_vib_bfgs2.inp 1721.151828 OK ( 1.30 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.23 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.30 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.57 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.16 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-5-vib (157 of 257) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-4 (160 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 18.60 sec) ch3.inp 2.83902801E+01 OK ( 6.34 sec) ch4-admm.inp -7.10694898E+00 OK ( 13.54 sec) h2o.inp 1.26297506E+01 OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-stress (158 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-2 (161 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.05 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.05 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.07 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.07 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.05 sec) c_27_Sb2S3.inp - OK ( 0.05 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.05 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.14 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.06 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 ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.05 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.05 sec) c_31_aMn.inp - OK ( 0.11 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.08 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.09 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.05 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-2020-07-11_11-22-20/tests/QS/regtest-sym-3 (154 of 257) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-3 (162 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287975 OK ( 11.51 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287974 OK ( 11.42 sec) CH3-BP-NONE.inp -7.36784986947975 OK ( 11.73 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 11.79 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702642 OK ( 12.15 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348700 OK ( 16.70 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 14.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-admm-1 (159 of 257) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-5 (163 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-3 CO.inp -113.27555193628899 OK ( 4.36 sec) CO_xastpxhh.inp -103.60211898341200 OK ( 11.64 sec) CO_xastpval.inp -113.27555193676132 OK ( 2.92 sec) CO_xastpxhh_loclist.inp -89.94440214385210 OK ( 7.89 sec) CO_xes_core1homo0.inp -112.77416154443740 OK ( 5.23 sec) CO_xes_core0.5.inp -103.51266887220312 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-3 (162 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-laplace-mp2 (164 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/LIBTEST test_01.inp - OK ( 4.21 sec) test_02.inp - OK ( 0.78 sec) test_pw.inp - OK ( 0.14 sec) test_pw_02.inp - OK ( 0.05 sec) test_pw_03.inp - OK ( 0.03 sec) test_pw_04.inp - OK ( 5.75 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.12 sec) test_cp_fm_gemm_02.inp - OK ( 0.21 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 3.62 sec) dbcsr_multistack.inp - OK ( 1.12 sec) dbcsr_types.inp - OK ( 2.69 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 10.66 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 10.78 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 4.76 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 3.42 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 5.04 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 8.56 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 8.01 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 8.02 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 8.31 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 7.90 sec) dbcsr_io_1.inp - OK ( 0.05 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.49 sec) test_eri_mme_accuracy.inp - OK ( 0.81 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.02 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.76 sec) test_eri_mme_performance.inp - OK ( 1.74 sec) test_minimax.inp - OK ( 0.66 sec) test_shg_integrals_01.inp - OK ( 1.20 sec) test_shg_integrals_02.inp - OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/LIBTEST (156 of 257) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-1 (165 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.04 sec) c_17_sCrFe.inp - OK ( 0.11 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.07 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 ( 0.05 sec) c_17_zircon.inp - OK ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.05 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 ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.07 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.05 sec) c_24_AlN3Ti4.inp - OK ( 0.07 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.04 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 ( 0.11 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.09 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.10 sec) c_24_londsalite.inp - OK ( 0.10 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.04 sec) c_24_NiAs.inp - OK ( 0.08 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.12 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.10 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.06 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.12 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-2 (161 of 257) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rpa-cubic-scaling (166 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.12 sec) c_32_B6Cu.inp - OK ( 0.05 sec) c_32_BaHg11.inp - OK ( 0.09 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.12 sec) c_32_Ca33Ge.inp - OK ( 0.11 sec) c_32_Ca7Ge.inp - OK ( 0.20 sec) c_32_causterite.inp - OK ( 0.10 sec) c_32_cferrite.inp - OK ( 0.38 sec) c_32_Cr23C6.inp - OK ( 0.36 sec) c_32_Cr3Si.inp - OK ( 0.11 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.15 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.20 sec) c_32_fcc.inp - OK ( 0.10 sec) c_32_ferrite.inp - OK ( 0.09 sec) c_32_fluorite.inp - OK ( 0.15 sec) c_32_Ga4Ni3.inp - OK ( 0.19 sec) c_32_hausterite.inp - OK ( 0.11 sec) c_32_Heusler.inp - OK ( 0.29 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.12 sec) c_32_La2O3.inp - OK ( 0.12 sec) c_32_NaCl.inp - OK ( 0.24 sec) c_32_NbO.inp - OK ( 0.08 sec) c_32_NiTi2.inp - OK ( 0.15 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.09 sec) c_32_Si34.inp - OK ( 0.20 sec) c_32_Si46.inp - OK ( 0.13 sec) c_32_spinel.inp - OK ( 0.16 sec) c_32_UB12.inp - OK ( 0.14 sec) c_3_Te.inp - OK ( 0.04 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.05 sec) c_5_aSe.inp - OK ( 0.07 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.06 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.06 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.07 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.09 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 ( 0.25 sec) c_5_PdSn2.inp - OK ( 0.08 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.05 sec) c_7_PdAl.inp - OK ( 0.10 sec) c_8_AlF3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-4 (160 of 257) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-4-3 (167 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481821 OK ( 10.73 sec) RI_laplace_MP2_CH3.inp -7.261764758834429 OK ( 13.23 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492921 OK ( 13.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-laplace-mp2 (164 of 257) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-2 (168 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615062 OK ( 2.53 sec) HeH-cdft-newton-fd1.inp -2.432124886638547 OK ( 6.17 sec) HeH-cdft-md-newton-1-1.inp -2.438122049568064 OK ( 3.84 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477237 OK ( 4.79 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479169 OK ( 4.37 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301712 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-4-3 (167 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-3 (169 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.04 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 ( 0.04 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.04 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.04 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.04 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.04 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.04 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.05 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.05 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.04 sec) G_Ci.inp - OK ( 0.10 sec) G_Cinfv.inp - OK ( 0.06 sec) G_Cs.inp - OK ( 0.04 sec) G_D2d.inp - OK ( 0.03 sec) G_D2h.inp - OK ( 0.10 sec) G_D2.inp - OK ( 0.04 sec) G_D3d.inp - OK ( 0.03 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.09 sec) G_D4d.inp - OK ( 0.04 sec) G_D4h.inp - OK ( 0.04 sec) G_D4.inp - OK ( 0.03 sec) G_D5d.inp - OK ( 0.05 sec) G_D5h.inp - OK ( 0.09 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.03 sec) G_D6h.inp - OK ( 0.03 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.03 sec) G_D7.inp - OK ( 0.06 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.04 sec) G_D8.inp - OK ( 0.05 sec) G_Dinfh.inp - OK ( 0.09 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.07 sec) G_Kh.inp - OK ( 0.04 sec) G_Oh.inp - OK ( 0.03 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.04 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-5 (163 of 257) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rtp-2 (170 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.44 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.25 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.32 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.62 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.58 sec) ethene.inp 0.300193181240E-02 OK ( 0.69 sec) butane.inp 0.465913117368E-01 OK ( 1.46 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.49 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.32 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.33 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.32 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.18 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.22 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.21 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.19 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.18 sec) h2po4.inp -0.793833783008E+01 OK ( 0.77 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.64 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.64 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.22 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.12 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-2 (168 of 257) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-6-3 (171 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.06 sec) c_10_BaPtSb.inp - OK ( 0.09 sec) c_10_bB.inp - OK ( 0.35 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.08 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.06 sec) c_10_H3Ho.inp - OK ( 0.08 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.06 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.09 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.08 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.09 sec) c_17_B50.inp - OK ( 0.25 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.08 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.08 sec) c_17_bU.inp - OK ( 0.13 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.09 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.11 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.06 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.14 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sym-1 (165 of 257) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-15 (172 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 1.81 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.58 sec) H+.inp 0.016349647995117 OK ( 0.80 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.75 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896628 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632425 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.04 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.03 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.03 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.04 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.03 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.71 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.80 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.31 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 1.42 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.57 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.34 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.56 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105015 OK ( 1.61 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.11 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.86 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-3 (169 of 257) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-2 (173 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137071173 OK ( 4.85 sec) si8_lsd_broy_wc_list.inp 992.1693045548 OK ( 4.74 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823630 OK ( 4.38 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.15 sec) c8_kerker.inp -44.11857062837848 OK ( 1.65 sec) c8_pmix.inp -43.56688833744340 OK ( 1.82 sec) c8_pmix_gapw.inp -41.11266625407831 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-6-3 (171 of 257) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-2 (174 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.24 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.24 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.24 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.26 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.33 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.28 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.27 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.21 sec) fixed_points.inp 17.200199874623529 OK ( 0.08 sec) mtd_test0.inp -0.752844452904E-02 OK ( 4.07 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 4.30 sec) mtd_test0_cuthill.inp -0.876148635086E-02 OK ( 4.84 sec) mtd_test0_hillslow.inp -0.975271933344E-02 OK ( 4.69 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-15 (172 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-4-2 (175 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.94 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.54 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.22 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.72 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.83 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.84 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 2.03 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.70 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.87 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 3.49 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.03 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.32 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 3.89 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.75 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469456 OK ( 10.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rtp-2 (170 of 257) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/DFTB/regtest-nonscc (176 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 3.93 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728372 OK ( 6.82 sec) CH3-hybrid-handh-lsd.inp -39.50416074421438 OK ( 6.20 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535632 OK ( 6.21 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303287 OK ( 6.31 sec) NE-hybrid-HSE03-lda.inp -128.91384797314004 OK ( 3.73 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-2 (173 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-2 (177 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 29.72 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 30.43 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 40.27 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 33.54 sec) G0W0_H2O_PBE0_30_pts.inp RUNTIME FAIL scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005364859 OK ( 29.89 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644226186 OK ( 28.78 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 44.66 sec) G0W0_OH_PBE.inp 11.80 OK ( 38.64 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 29.49 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 40.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gw-cubic (151 of 257) done in 412.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-4 (178 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615062 OK ( 2.23 sec) HeH-cdft-newton-fd1backward.inp -2.80099212145632 OK ( 2.04 sec) HeH-cdft-newton-fd2.inp -2.71319885277205 OK ( 2.76 sec) HeH-cdft-newton-fd1central.inp -2.76357704284608 OK ( 2.40 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852890162679 OK ( 5.84 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516497 OK ( 2.06 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811924714 OK ( 6.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-4-2 (175 of 257) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-5 (179 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 2.14 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 3.10 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 3.35 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 3.16 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 13.19 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 10.94 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 10.37 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 2.12 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.15 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.33 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.46 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.71 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.88 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 1.94 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 2.37 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-2 (174 of 257) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-shell-pol (180 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.89 sec) ch2o-2.inp -5.82159061359820 OK ( 1.31 sec) ch2o-3.inp -5.81373413468792 OK ( 1.53 sec) ch2o-r.inp -5.81373413468792 OK ( 1.45 sec) h2-1.inp -0.70875565358819 OK ( 0.37 sec) h2-2.inp -0.70875565358819 OK ( 0.54 sec) h2-3.inp -0.70875565358819 OK ( 0.40 sec) h2-4.inp -0.71042952969308 OK ( 0.48 sec) h2o-32_1.inp -131.08636939008775 OK ( 2.00 sec) h2o-32_2.inp -131.07999691054354 OK ( 1.81 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.98 sec) h2o-32_4.inp -131.07520911521178 OK ( 4.54 sec) MoS.inp -2.99616182900092 OK ( 1.21 sec) n2.inp -4.86560729572791 OK ( 3.40 sec) s2.inp -4.83731808711857 OK ( 1.36 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.71 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.28 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 2.10 sec) co2_1.inp -8.55586246566686 OK ( 1.06 sec) co2_2.inp -8.55586246566686 OK ( 1.05 sec) co2_3.inp -8.55586246566686 OK ( 0.98 sec) si_kp1.inp -10.06358203475392 OK ( 1.18 sec) si_kp2.inp - OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/DFTB/regtest-nonscc (176 of 257) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-stress (181 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846591612 OK ( 20.71 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846884732 OK ( 20.20 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957457070 OK ( 19.54 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900224 OK ( 6.77 sec) Cubic_RPA_CH3.inp -7.414901056475609 OK ( 19.62 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386947567 OK ( 20.04 sec) RPA_kpoints_H2O.inp -17.384612021187287 OK ( 36.69 sec) RPA_kpoints_H2O_batched.inp -17.384612021187280 OK ( 51.88 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520277 OK ( 22.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rpa-cubic-scaling (166 of 257) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hirshfeld (182 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-4 4ring1.inp -596.99320509927384 OK ( 5.39 sec) 4ring2.inp -596.99253746388467 OK ( 5.47 sec) 5ring1.inp -747.21035426294202 OK ( 5.74 sec) 5ring2.inp -747.21035426294179 OK ( 5.33 sec) 5ring3.inp -747.20965558443379 OK ( 5.33 sec) 6ring1.inp -896.90110401255470 OK ( 5.76 sec) 6ring2.inp -896.90118006227021 OK ( 5.37 sec) 6ring3.inp -896.90058084917575 OK ( 4.76 sec) 6ring4.inp -896.90057395779434 OK ( 5.02 sec) 6ring5.inp -896.90289461260159 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-4 (178 of 257) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-image (183 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429551953 OK ( 11.42 sec) input_shell.inp -178.836492433086420 OK ( 11.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-shell-pol (180 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-4 (184 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.18 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.82 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.69 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.69 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.73 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.61 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.58 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.59 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.79 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.62 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.84 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.64 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.66 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.85 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.96 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.86 sec) sod.inp 0.119421504330E+02 OK ( 0.22 sec) sod2.inp 0.119421504330E+02 OK ( 0.15 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.24 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.33 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.64 sec) H2O-ST_debug.inp 0.0000019781 OK ( 2.75 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.99 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 1.06 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.61 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.25 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-2 (177 of 257) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-meta (185 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.40 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 5.89 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 5.67 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 15.42 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 14.12 sec) o2-gapw-uks-4.inp 0.766186E+03 OK ( 13.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-5 (179 of 257) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-2 (186 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 2.94 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 6.52 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.26 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 8.46 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-stress (181 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-refine-2 (187 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976323 OK ( 3.76 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976323 OK ( 3.58 sec) Cu-H2-qmmm-image-2.inp -1.15440438005041 OK ( 3.33 sec) Cu-H2-qmmm-image-3.inp -1.11673069976336 OK ( 4.65 sec) Cu-H2-qmmm-image-4.inp -1.11520145054552 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-image (183 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-2-1 (188 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260894 OK ( 2.24 sec) 2gly_IT-NEB-CV.inp -1.78745287539513 OK ( 2.35 sec) 2gly_IT-NEB-CV-res.inp -1.79824935506397 OK ( 0.89 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294949508 OK ( 4.86 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84491569720171 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-4 (184 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-vdw-corr-1 (189 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 20.90 sec) acid_water_meta.inp -79.84585655597030 OK ( 8.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-meta (185 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/DFTB/regtest (190 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490732 OK ( 20.18 sec) H2O-02.inp -17.157097357548079 OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-2 (186 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/xTB/regtest (191 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 3.72 sec) H2-vib_tc.inp -5.75138548 OK ( 4.30 sec) H2O-2.inp -17.14619644944912 OK ( 3.72 sec) H2O-3.inp -17.14553123442894 OK ( 3.67 sec) H2O-4.inp -17.14677584577025 OK ( 3.51 sec) ZrO.inp -62.20520122490134 OK ( 2.01 sec) Ar-12.inp -21.04251999575906 OK ( 1.87 sec) Ar-13.inp -21.12624107439710 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-2-1 (188 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-9 (192 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113214 OK ( 7.16 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.46 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.84 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.95 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.15 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.60 sec) dftd3_t2.inp -0.00006284604445 OK ( 1.04 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.15 sec) dftd3src1.inp -0.02610167828267 OK ( 6.90 sec) dftd3src2.inp -0.01190472610032 OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dft-vdw-corr-1 (189 of 257) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-gapw (193 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 2.33 sec) htest_2.inp -17.14603641519600 OK ( 2.11 sec) htest_3.inp -17.14603641519600 OK ( 2.08 sec) htest_4.inp -17.14603641519600 OK ( 2.17 sec) htest_5.inp -17.14603641519600 OK ( 2.06 sec) htest_6.inp -17.14603641519600 OK ( 2.46 sec) htest_7.inp -17.13771713041180 OK ( 2.08 sec) htest_8.inp -17.13771713041180 OK ( 1.84 sec) htest_9.inp -17.13771713041181 OK ( 2.41 sec) hlsd_1.inp -16.81101156813313 OK ( 3.32 sec) hlsd_2.inp -16.81101156813313 OK ( 4.00 sec) hlsd_3.inp -16.81101156813313 OK ( 3.08 sec) hlsd_4.inp -16.81101156813313 OK ( 3.43 sec) hlsd_5.inp -16.81101156813313 OK ( 3.13 sec) hlsd_6.inp -16.80070757658136 OK ( 3.36 sec) hlsd_7.inp -16.80070757658135 OK ( 3.12 sec) hlsd_8.inp -16.80070757658136 OK ( 3.84 sec) hlsd_9.inp -16.80070757658137 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hirshfeld (182 of 257) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-4-1 (194 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615062 OK ( 2.34 sec) HeH-cdft-secant.inp -2.43380161366978 OK ( 2.76 sec) HeH-cdft-broyden-bt1.inp -2.43247404298153 OK ( 4.23 sec) HeH-cdft-broyden-bt2.inp -2.43226496743070 OK ( 4.09 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790311884 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-4-1 (194 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-4 (195 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 1.33 sec) wdim_nonscc.inp -4.10498450145550 OK ( 1.38 sec) wdimmc_scc.inp -4.07060757309577 OK ( 1.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 1.33 sec) epc_1.inp -4.07357205844602 OK ( 1.18 sec) epc_2.inp -4.07355023693330 OK ( 0.79 sec) epc_3.inp -4.10500910796087 OK ( 1.34 sec) epc_4.inp -4.07358020377115 OK ( 1.41 sec) fdeb_1.inp - OK ( 4.15 sec) fdeb_2.inp - OK ( 4.90 sec) fdeb_3.inp - OK ( 3.88 sec) fdeb_4.inp - OK ( 4.49 sec) fdeb_5.inp - OK ( 3.04 sec) fdeb_6.inp - OK ( 4.64 sec) fdeb_7.inp - OK ( 5.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/DFTB/regtest (190 of 257) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/TMC/regtest (196 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728846 OK ( 4.25 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 3.61 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475108 OK ( 9.27 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-gapw (193 of 257) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-1 (197 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 1.43 sec) wdim_nonscc.inp -5.77017237051011 OK ( 1.29 sec) wdimmc_scc.inp -5.76659939309739 OK ( 1.30 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 1.43 sec) epc_1.inp -5.77019903377017 OK ( 1.24 sec) epc_2.inp -5.77017237051011 OK ( 0.93 sec) epc_3.inp -5.77019903377017 OK ( 1.50 sec) epc_4.inp -5.77021119370206 OK ( 1.22 sec) fdeb_1.inp - OK ( 4.81 sec) fdeb_2.inp - OK ( 4.77 sec) fdeb_3.inp - OK ( 3.58 sec) fdeb_4.inp - OK ( 4.59 sec) fdeb_5.inp - OK ( 3.33 sec) fdeb_6.inp - OK ( 4.64 sec) fdeb_7.inp - OK ( 5.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/xTB/regtest (191 of 257) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-chi-1 (198 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566769 OK ( 18.77 sec) C2H4_GRRM.inp -13.92453880694743 OK ( 3.07 sec) h2o_GRRM.inp 1465.664690 OK ( 3.68 sec) C2H4_frozen_GRRM.inp -13.92453880694744 OK ( 3.21 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.45 sec) C2H4_SCINE.inp -13.13721155240760 OK ( 3.42 sec) h2o_SCINE.inp 1465.664690 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gpw-9 (192 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-14 (199 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.11 sec) TMC_prot_reorder.inp 4.7761910846989633 OK ( 0.48 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.27 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.11 sec) TMC_NPT.inp 4.4183527090890662 OK ( 0.20 sec) TMC_NPT_2pot.inp 4.7682876287348055 OK ( 0.63 sec) TMC_NPT_2pot_2.inp 4.7658426157334617 OK ( 0.48 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.29 sec) TMC_sub_box.inp - OK ( 0.43 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.08 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/TMC/regtest (196 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-10 (200 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.27 sec) crys_per_qmmm_anal.inp -0.03306937253971 OK ( 2.66 sec) crys_per_qmmm_spln.inp -0.03306936689277 OK ( 2.57 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.95 sec) acn-qmmm-re.inp -14.78512402428046 OK ( 3.05 sec) acn-conn-1.inp -291.98859131198282 OK ( 10.08 sec) wat_nacl.inp -16.691503876247431 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-4 (195 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-refine (201 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 3.27 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 3.34 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 3.74 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 3.75 sec) o2_ot_chol_1.inp -31.70785812513002 OK ( 4.25 sec) o2_ot_chol_diis_1.inp -31.82229826058754 OK ( 4.42 sec) o2_ot_lwdn_1.inp -31.70373819277881 OK ( 4.64 sec) o2_ot_lwdn_diis_1.inp -31.81621403029243 OK ( 5.19 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 1.49 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 1.48 sec) h2o_ot_precond_5.inp -15.99918948167222 OK ( 1.55 sec) h2o_ot_precond_6.inp -15.99918948167222 OK ( 1.74 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 1.51 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 1.65 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 1.75 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 1.51 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 4.39 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 4.50 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 4.21 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 4.15 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 4.33 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 4.01 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 4.32 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-refine-2 (187 of 257) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-1 (202 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.17 sec) pot_input.inp 0.427871243040E-01 OK ( 0.49 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.54 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.49 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.56 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.58 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.50 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.54 sec) gmax.inp -0.108299222629E+01 OK ( 0.61 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.09 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.64 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.59 sec) argon.inp -0.211229963864E+00 OK ( 0.55 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.53 sec) water_1.inp 0.374760458659E-02 OK ( 1.66 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.62 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.56 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.51 sec) water_2.inp 0.268336530288E-02 OK ( 1.39 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-1-1 (197 of 257) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/SE/regtest_2 (203 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 7.03 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 8.05 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 14.16 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 14.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-chi-1 (198 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-1 (204 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.54 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.67 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.61 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.66 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 0.66 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.734695738723E+00 OK ( 1.92 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 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 ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.58 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.47 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.43 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.57 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.55 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.55 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.58 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.48 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.03 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-14 (199 of 257) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-2 (205 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.10 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.11 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.11 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.17 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.10 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.13 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.93 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 1.07 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.24 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.68 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.90 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.90 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.16 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.50 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.65 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-10 (200 of 257) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-2-erf (206 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008374 OK ( 7.18 sec) Li.inp -7.442887463667489 OK ( 9.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mp2-1 (204 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-md-lgvregion (207 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 2.92 sec) water-cdft-1.inp 7.980507208154 OK ( 1.55 sec) water-cdft-2.inp 7.980507208154 OK ( 1.93 sec) water-cdft-3.inp 7.980507208154 OK ( 1.72 sec) water-cdft-4.inp 7.980507208154 OK ( 1.92 sec) water-cdft-5.inp 7.980507208154 OK ( 1.88 sec) water-cdft-6.inp 7.980507208154 OK ( 1.80 sec) water-cdft-9.inp 9.993315307080 OK ( 6.53 sec) water-cdft-7.inp 7.895327942825 OK ( 1.74 sec) water-cdft-8.inp 7.980463707323 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-1 (202 of 257) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-2-swave (208 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 2.30 sec) NO2-ROKS.inp -203.77833570926902 OK ( 5.61 sec) C-levelshift.inp -37.44694658478269 OK ( 2.38 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 5.35 sec) H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-gapw-2 (205 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-8 (209 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 3.15 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 3.31 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 2.69 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 2.98 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 2.26 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 2.96 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 2.12 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 2.76 sec) Si_tersoff_qmmm.inp -3418.06809308964330 OK ( 13.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/SE/regtest_2 (203 of 257) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-2 (210 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 3.93 sec) h2o_ot_refine_2.inp -17.09533893327906 OK ( 4.30 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 4.19 sec) h2o_ot_refine_diis_2.inp -17.13286784415028 OK ( 4.29 sec) o2_ot_refine_1.inp -31.50322326962599 OK ( 6.00 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 5.88 sec) o2_ot_refine_diis_1.inp -31.68975974949758 OK ( 5.59 sec) o2_ot_refine_diis_2.inp -31.26277230138911 OK ( 5.47 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 4.54 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-refine (201 of 257) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-eda (211 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.47 sec) G87_2.inp -0.145433971013E+01 OK ( 2.56 sec) G96.inp -0.136974966200E+01 OK ( 2.25 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.49 sec) water.inp -0.217671791223E-04 OK ( 1.49 sec) water_vel.inp 0.326955141887E-03 OK ( 1.42 sec) water_2.inp 0.210987116850E-02 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-8 (209 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-gauss (212 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073052470 OK ( 19.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-eda (211 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-3 (213 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030277 OK ( 5.36 sec) langevin_regions-2.inp -34.29678091855337 OK ( 4.82 sec) langevin_regions-3.inp -34.28350497030322 OK ( 5.66 sec) langevin_regions-4.inp -34.28727330166343 OK ( 5.30 sec) langevin_regions-5.inp -34.36743843099528 OK ( 6.80 sec) langevin_regions-6.inp -34.36335813030979 OK ( 7.30 sec) langevin_regions-7.inp -34.37404120268214 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-md-lgvregion (207 of 257) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-epr-2 (214 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795370 OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 1.33 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860538 OK ( 1.46 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633004 OK ( 1.41 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229219 OK ( 1.49 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652391 OK ( 1.51 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583391 OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177299 OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124780 OK ( 1.74 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163768 OK ( 1.53 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554066 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 1.76 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137751 OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772544 OK ( 2.67 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 2.75 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380872 OK ( 2.95 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-2-erf (206 of 257) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-1-vib (215 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 1.36 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328614 OK ( 1.36 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429053 OK ( 1.44 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743867 OK ( 1.48 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732480 OK ( 1.46 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723142 OK ( 1.39 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 1.43 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989874 OK ( 1.38 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973301 OK ( 1.51 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 1.49 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 1.61 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715765 OK ( 1.48 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531197 OK ( 1.50 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490553 OK ( 1.77 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 1.74 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 1.78 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-2-swave (208 of 257) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-all-electron (216 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 2.31 sec) He+-noconstraint.inp -2.05007934458370 OK ( 1.32 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.16 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.15 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.32 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.13 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.40 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.33 sec) HeH-cdft-5.inp 0.1451730892930 OK ( 1.55 sec) HeH-cdft-6.inp 0.1451730892930 OK ( 1.59 sec) HeH-cdft-7.inp 0.1451730892930 OK ( 1.66 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.12 sec) HeH-cdft-10.inp -0.000000000000 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-2 (210 of 257) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-1 (217 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.06 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 sec) gss-gss.inp -0.141427140569007 OK ( 0.07 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.03 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.03 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.03 sec) pnt-gss.inp -0.191065289715061 OK ( 0.03 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 ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.02 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.03 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.03 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.03 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.03 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.02 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.03 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.02 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.03 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-gauss (212 of 257) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FARMING/regtest-1 (218 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.42 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.63 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-all-electron (216 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/TMC/regtest_ana_post_proc (219 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880940 OK ( 4.62 sec) wfn_ex2.inp -636.12635360967386 OK ( 4.77 sec) wfn_ex3.inp -636.12635356502722 OK ( 4.85 sec) wfn_ex4.inp -636.12635359100375 OK ( 5.43 sec) H2O-4.inp -636.04298707892849 OK ( 6.57 sec) LiH.inp 1.045281E+01 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-3 (213 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FE/regtest-1 (220 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 17.83 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 6.69 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 9.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-epr-2 (214 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-9 (221 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088573 OK ( 3.54 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 3.46 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 4.03 sec) H2O-hybrid-b3lyp.inp -76.37338940401855 OK ( 3.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hybrid-1 (217 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-refine-3 (222 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.34 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.05 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.09 sec) TMC_ana_dip_cl.inp - OK ( 0.06 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.13 sec) TMC_ana_extend_trajectory.inp - OK ( 0.25 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/TMC/regtest_ana_post_proc (219 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-11 (223 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 4.31 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 4.51 sec) vib-mixed.inp 2160.693948 OK ( 8.08 sec) dip-mixed.inp -17.248506334913024 OK ( 5.40 sec) vib-int-mixed.inp 2284.489403 OK ( 15.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-1-vib (215 of 257) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-as (224 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 3.12 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 3.00 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FE/regtest-1 (220 of 257) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rtp-1 (225 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FARMING/regtest-1 farming-1.inp - OK ( 2.48 sec) farming-2.inp - OK ( 2.17 sec) farming-3.inp - OK ( 1.27 sec) farming-4.inp - OK ( 2.47 sec) farming-5.inp - OK ( 1.93 sec) farming-6.inp - OK ( 0.98 sec) farming-7.inp - OK ( 1.88 sec) farming-8.inp - OK ( 2.06 sec) farming-9.inp - OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FARMING/regtest-1 (218 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-13 (226 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 3.38 sec) be.inp -14.49107600944466 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-as (224 of 257) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-3 (227 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.97 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.77 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.67 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.93 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.81 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.87 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.81 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.78 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.67 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.86 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.69 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.93 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-9 (221 of 257) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-2 (228 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564981 OK ( 3.33 sec) H2plus-rtp-1.inp -0.52809706564981 OK ( 2.42 sec) H2-rtp.inp -0.90223968349591 OK ( 2.65 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.31 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.59 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-rtp-1 (225 of 257) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-3-1 (229 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.79 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.68 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.64 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.70 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.80 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.66 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.67 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.66 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.71 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.79 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.84 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.75 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-11 (223 of 257) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mom-1 (230 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 4.30 sec) check_ex_14.inp 0.005020140884419 OK ( 0.04 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.02 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-13 (226 of 257) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-1 (231 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383602517 OK ( 0.89 sec) 2gly_DIIS-NEB.inp -2.62726002521101 OK ( 0.59 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.60 sec) 2gly_DIIS-SD-2.inp -1.06490775790892 OK ( 0.82 sec) 2gly_DIIS-DNEB.inp -1.91989337360662 OK ( 0.61 sec) 2gly_DIIS-SM.inp 1.75820641299315 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-2 (228 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-3 (232 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 11.10 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.98 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-3 (227 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/optimize_input/regtest-1 (233 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775331 OK ( 1.02 sec) 2gly_CI-NEB.inp -0.18925537289821 OK ( 0.70 sec) 2gly_EB-NEB.inp 49.27319370383255 OK ( 0.73 sec) 2gly_IT-NEB.inp 0.38518828458623 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-1 (231 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-spin-spin-1 (234 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615062 OK ( 2.05 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 2.75 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.92 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574441 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-cdft-3-1 (229 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-properties/resp (235 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.28 sec) driver-restart.inp 0.1076965059321606E+03 OK ( 0.60 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/optimize_input/regtest-1 (233 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-2 (236 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 3.69 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 3.86 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232857 OK ( 5.20 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232854 OK ( 5.08 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 4.32 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 3.67 sec) o2_ot_refine_3.inp -31.60858514413308 OK ( 5.14 sec) o2_ot_refine_4.inp -31.58768162895741 OK ( 4.55 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 1.61 sec) h2o_ot_precond_2.inp -16.06790080254974 OK ( 1.48 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 1.49 sec) h2o_ot_precond_4.inp -15.85782186391535 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ot-refine-3 (222 of 257) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-1 (237 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153342 OK ( 1.73 sec) He_pao_initguess_exp.inp -2.888972913350785 OK ( 1.55 sec) He_pao_initguess_fock.inp -2.888972913350785 OK ( 1.51 sec) He_pao_initguess_rotinv.inp -2.888972913350785 OK ( 1.58 sec) He_pao_initguess_gth.inp -2.888972913350785 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-pao-3 (232 of 257) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-field (238 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.01 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nmr-2 (236 of 257) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FE/regtest-3 (239 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-field efield.inp - OK ( 0.74 sec) dfield.inp - OK ( 0.54 sec) efield_md.inp 0.374760458659E-02 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-field (238 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-optbas (240 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 1.01 sec) H-0.inp -0.319258384771667 OK ( 0.32 sec) H2-0.inp -0.993280881213762 OK ( 0.49 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744974 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SE/regtest-3-1 (237 of 257) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-linearscaling (241 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.11 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FE/regtest-3 (239 of 257) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SWARM/regtest-glbopt-1 (242 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 3.19 sec) h2o_pbe_mom_s1.inp -16.95846444426298 OK ( 3.25 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 3.14 sec) h2o_pbe_mom_s3.inp -16.81975343065704 OK ( 3.13 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 4.42 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 5.10 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 5.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-mom-1 (230 of 257) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/TAMC/regtest (243 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 3.94 sec) ch4-gapw-issc-2.inp 0.1124131341943648E+01 OK ( 4.70 sec) no-gapw-issc-1.inp 0.2411285287423518E+03 OK ( 5.14 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.27 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 3.73 sec) he-polar-1.inp 0.136258E+02 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-spin-spin-1 (234 of 257) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS (244 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.34 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.18 sec) LJ10_mincrawl_1.inp -0.28422137E-01 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/SWARM/regtest-glbopt-1 (242 of 257) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-3 (245 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 5.37 sec) CH3OH_periodic.inp 2.456029 OK ( 5.69 sec) graphite.inp -1.073313 OK ( 2.43 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 6.03 sec) graphite_REPEAT.inp 0.006058 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-properties/resp (235 of 257) done in 33.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845322 OK ( 4.77 sec) opt-1.inp -.46916008E+03 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-optbas (240 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lsroks (246 of 257) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-lrigpw (247 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS C.inp -5.33863059845550 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS (244 of 257) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FE/regtest-2 (248 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664333 OK ( 0.49 sec) 2gly_IT-NEB-res.inp 0.38518828458623 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/NEB/regtest-3 (245 of 257) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-fftw (249 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097466 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QMMM/QS/regtest-lrigpw (247 of 257) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-libxc (250 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 3.14 sec) w3-filter.inp -51.14051793254023 OK ( 5.98 sec) w3-filter-2.inp -78.30555080313944 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-linearscaling (241 of 257) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sto (251 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/ATOM/regtest-libxc (250 of 257) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/TAMC/regtest dimer.inp -31.336010757778304 OK ( 10.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/TAMC/regtest (243 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-4 (253 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lsroks O2.inp -31.43642997434279 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-lsroks (246 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-trustr (254 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983684 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-fftw (249 of 257) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nlmo (255 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/FE/regtest-2 (248 of 257) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-ri (256 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sto H2O_t1.inp -75.65968909944732 OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-sto (251 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-gal19 (257 of 257) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171477 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/Fist/regtest-gal19 (257 of 257) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 14.25 sec) Si-nlmos.inp 118.5296581662 OK ( 8.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-nlmo (255 of 257) done in 27.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911034 OK ( 1.37 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911034 OK ( 1.79 sec) H2O-dft-ls-PROOT3.inp -17.031737715858664 OK ( 1.59 sec) H2O-dft-ls-PROOT4.inp -17.031737702676615 OK ( 1.64 sec) H2O-dft-ls-PROOT5.inp -17.031737600350890 OK ( 1.51 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154914 OK ( 1.33 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154914 OK ( 1.61 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154910 OK ( 1.66 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154839 OK ( 1.36 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161351 OK ( 1.61 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911034 OK ( 1.20 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911034 OK ( 1.17 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154910 OK ( 1.26 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154907 OK ( 1.25 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154907 OK ( 1.29 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154907 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-dm-ls-scf-4 (253 of 257) done in 51.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781762 OK ( 6.17 sec) FHchain-dogleg.inp -99.282984855903351 OK ( 25.10 sec) water-ionic-md-cauchy.inp -33.942337065601834 OK ( 4.69 sec) ice-block-diag-trustr.inp -137.557304501040790 OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-almo-trustr (254 of 257) done in 56.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718409 OK ( 21.22 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944204 OK ( 18.99 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944197 OK ( 16.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 257) done in 63.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358121 OK ( 31.20 sec) H2O-hfx-identity.inp -75.70775582863456 OK ( 24.35 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226300671129 WRONG RESULT TEST 1 H2O-hybrid-b3lyp.inp -76.15358900493928 OK ( 19.27 sec) CH-hfx-ri-mo.inp -37.91967383839942 OK ( 7.18 sec) CH-hfx-ri-rho.inp -38.26006228310273 OK ( 25.52 sec) CH3-ADMM.inp -7.36918928538307 OK ( 10.98 sec) CH3-hfx-converged.inp -7.21317273074820 OK ( 38.36 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949207604 OK ( 28.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/tests/QS/regtest-hfx-ri (256 of 257) done in 220.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp.out RPA_LOW_SCALING_INFO| Info for time point 27 Time: 0.154085 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 28 Time: 0.160791 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 29 Time: 0.151701 Occupancy of D occ: 3.2E+03 / 100.000% Occupancy of D virt: 3.2E+03 / 100.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 2.7E+05 / 100.000% Occupancy of M virt: 2.7E+05 / 100.000% RPA_LOW_SCALING_INFO| Info for time point 30 Time: 0.009474 Occupancy of D occ: 0.0E+00 / 0.000% Occupancy of D virt: 0.0E+00 / 0.000% Occupancy of 3c ints: 2.7E+05 / 100.000% Occupancy of M occ: 0.0E+00 / 0.000% Occupancy of M virt: 0.0E+00 / 0.000% INTEG_INFO| Started with Integration point 1 of 30 *** WARNING in rpa_util.F:919 :: The Cholesky decomposition before *** *** inverting the RPA matrix / dielectric function failed. In case of *** *** low-scaling RPA/GW, decreasing EPS_FILTER in the &LOW_SCALING section *** *** might increase the overall accuracy making the matrix positive *** *** definite. Code will abort. *** ******************************************************************************* *** WARNING in rpa_util.F:919 :: The Cholesky decomposition before *** *** inverting the RPA matrix / dielectric function failed. In case of *** *** low-scaling RPA/GW, decreasing EPS_FILTER in the &LOW_SCALING section *** *** might increase the overall accuracy making the matrix positive *** *** definite. Code will abort. *** ******************************************************************************* * ___ * * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * / \ * * [ABORT] * * \___/ CPASSERT failed * /| | * * / \ * * | * * O/| rpa_util.F:928 * ******************************************************************************* * * /| | ===== Routine Calling Stack ===== 8 RPA_postprocessing_nokp 7 rpa_num_int_RPA_matrix_operations * * / \ rpa_util.F:928 * 6 rpa_num_int 5 rpa_ri_compute_en 4 mp2_gpw_main 3 mp2_main ******************************************************************************* ===== Routine Calling Stack ===== 2 qs_energies 1 CP2K 8 RPA_postprocessing_nokp 7 rpa_num_int_RPA_matrix_operations 6 rpa_num_int 5 rpa_ri_compute_en 4 mp2_gpw_main 3 mp2_main 2 qs_energies 1 CP2K application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 EXIT CODE: 1 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp.out : Total energy: : ref = -66.83226303451153 new = -66.83226300671129 relative error : 4.15970357e-10 > numerical tolerance = 5.0E-12 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2020-07-11_11-22-20 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=146.22, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=35.933600000000006, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=28.723600000000005, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=18.688999999999993, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=13.174000000000005, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=7.6240000000000006, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 1 Number of WRONG tests 1 Number of CORRECT tests 3357 Total number of tests 3359 GREPME 1 1 3357 0 3359 X Summary: correct: 3357 / 3359; wrong: 1; failed: 1; 67min Status: FAILED -------------------------------------------------------------------------- Regtest took 4022.00 seconds. -------------------------------------------------------------------------- Sat Jul 11 12:29:21 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-07-11 12:29:21+00:00