StartDate: 2019-07-19 19:03:58+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: 734547788aa37ca1e3170e3a1cab7e6d83a3d243 CommitTime: 2019-07-19 19:53:01 +0200 CommitAuthor: Patrick Seewald CommitSubject: qs_3c_tensors: moving types to a separate module (#485) 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-867:gittree-891ea70-buildargs-107bf74 Sending build context to Docker daemon 67.07kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 41c8ff92f0d9 Step 3/9 : WORKDIR /workspace ---> Running in 28deda8eb5d8 Removing intermediate container 28deda8eb5d8 ---> 00bb6c770aed Step 4/9 : COPY ./scripts/install_basics.sh . ---> 7dfcf029b6c4 Step 5/9 : RUN ./install_basics.sh ---> Running in 0fdd659ff0af W: Conflicting distribution: https://apt.repos.intel.com/intelpython binary/ InRelease (expected binary/ but got ) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package multiarch-support. 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Selecting previously unselected package cmake. Preparing to unpack .../9-cmake_3.10.2-1ubuntu2_amd64.deb ... Unpacking cmake (3.10.2-1ubuntu2) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up libuv1:amd64 (1.18.0-3) ... Setting up libcurl4:amd64 (7.58.0-2ubuntu3.7) ... Setting up cmake-data (3.10.2-1ubuntu2) ... Setting up librhash0:amd64 (1.3.6-2) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Processing triggers for libc-bin (2.27-3ubuntu1) ... Setting up liblzo2-2:amd64 (2.08-1.2) ... Setting up libjsoncpp1:amd64 (1.7.4-3) ... Setting up libarchive13:amd64 (3.2.2-3.1ubuntu0.3) ... Setting up cmake (3.10.2-1ubuntu2) ... Processing triggers for libc-bin (2.27-3ubuntu1) ... Removing intermediate container 0fdd659ff0af ---> a0c1b6fe8a67 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> cb1dcacdce4c Step 7/9 : RUN ./install_regtest.sh local_cuda psmp ---> Running in 84e8dd9e4b3d './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.popt' -> '/opt/cp2k-toolchain/install/arch/local.popt' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' './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. Trying to run regtests which lack reference values... done. Removing intermediate container 84e8dd9e4b3d ---> 1978c7535361 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 4ba110257039 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local_cuda", "psmp"] ---> Running in b1ba58086f3a Removing intermediate container b1ba58086f3a ---> 4d867aa52941 Successfully built 4d867aa52941 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-cuda-pascal-arch-867:gittree-58317cd-buildargs-ed5d87e Pushing image cp2k-cuda-pascal... done. #################### Running Image cp2k-cuda-pascal #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD HEAD is now at 7345477 qs_3c_tensors: moving types to a separate module (#485) CommitSHA: 734547788aa37ca1e3170e3a1cab7e6d83a3d243 CommitTime: 2019-07-19 19:53:01 +0200 CommitAuthor: Patrick Seewald CommitSubject: qs_3c_tensors: moving types to a separate module (#485) ========== Running Test ========== ========== 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 Fri Jul 19 19:18:01 UTC 2019 configuration: local_cuda-psmp regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01 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 noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 24 --------------------------- GIT ------------------------------------------ CommitSHA: 734547788aa37ca1e3170e3a1cab7e6d83a3d243 Commmit SHA of submodule in exts/dbcsr: e3002eb7e67c31e2aa856a91c915906941b64298 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-07-19 19:53:01 +0200 CommitAuthor: Patrick Seewald CommitAuthorEmail: patrick.seewald@chem.uzh.ch CommitSubject: qs_3c_tensors: moving types to a separate module (#485) --------------------------- 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 65536 65536 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 87232 87232 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ CPP = AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__LIBXSMM -D__parallel -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON # 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 = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -m64 -I/opt/intel/compilers_and_libraries/linux/mkl/include -I/opt/intel/compilers_and_libraries/linux/mkl/include/fftw -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.5.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/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-6.1.5/include/cuda -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -m64 -I/opt/intel/compilers_and_libraries/linux/mkl/include -I/opt/intel/compilers_and_libraries/linux/mkl/include/fftw -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.5.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/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-6.1.5/include/cuda -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(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/libint-v2.5.0-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-1.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-6.1.5/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.1.5/lib/cuda' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -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 = -ljsonfortran -lsirius_f -lsirius_cu -lcusolver -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_gf_lp64.a /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.a /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.a /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -lpthread -lm -ldl -lstdc++ -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt # CXX = gcc CXXFLAGS = -O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=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 7.4.0-1ubuntu1~18.04.1) 7.4.0 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 7.4.0-1ubuntu1~18.04.1) 7.4.0 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 Wed_Apr_24_19:10:27_PDT_2019 Cuda compilation tools, release 10.1, V10.1.168 =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python --version Python 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-rc2 (2019-07-08) ---------------------------- 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-2019-07-19_19-18-01/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 (0x00007ffd17789000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007f6acd98d000) libcusolver.so.10 => /usr/local/cuda/lib64/libcusolver.so.10 (0x00007f6ac2971000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f6ac2406000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f6ac21ba000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f6ac1d18000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f6ac1ad6000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f6ac18d2000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f6ac16b3000) libmpich.so.0 => /usr/lib/libmpich.so.0 (0x00007f6ac11fd000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f6ac0e1e000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f6ac0a80000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f6ac06f7000) libcudart.so.10.1 => /usr/local/cuda/lib64/libcudart.so.10.1 (0x00007f6ac047b000) libnvrtc.so.10.1 => /usr/local/cuda/lib64/libnvrtc.so.10.1 (0x00007f6abed0d000) libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f6abdb98000) libcufft.so.10 => /usr/local/cuda/lib64/libcufft.so.10 (0x00007f6ab5556000) libcublas.so.10 => /usr/lib/x86_64-linux-gnu/libcublas.so.10 (0x00007f6ab17de000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f6ab15d6000) libmpichfort.so.0 => /usr/lib/libmpichfort.so.0 (0x00007f6ab139e000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f6ab116f000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f6ab0f57000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f6ab0b66000) /lib64/ld-linux-x86-64.so.2 (0x00007f6ad637a000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f6ab0949000) libcr.so.0 => /usr/lib/libcr.so.0 (0x00007f6ab073e000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f6ab04fe000) libnvidia-fatbinaryloader.so.418.67 => /usr/lib/x86_64-linux-gnu/libnvidia-fatbinaryloader.so.418.67 (0x00007f6ab02b0000) libcublasLt.so.10 => /usr/lib/x86_64-linux-gnu/libcublasLt.so.10 (0x00007f6aae15f000) -------------------------------------------------------------------------- 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 json sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa 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-2019-07-19_19-18-01/test/UNIT/libcp2k_unittest (1 of 238) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-negf (2 of 238) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-negf-fft (3 of 238) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-rpa-axk (4 of 238) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-hirshfeld-2 (5 of 238) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-hirshfeld (6 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/UNIT/libcp2k_unittest (1 of 238) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SIRIUS/regtest-1 (7 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-negf li_chain.inp - OK ( 17.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-negf (2 of 238) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-1 (8 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 21.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-negf-fft (3 of 238) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-2 (9 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 2.05 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.34 sec) HeH-cdft-1.inp 1.135281644087 OK ( 1.36 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.31 sec) HeH-cdft-3.inp 1.197176189448 OK ( 1.27 sec) HeH-cdft-4.inp 1.567706385954 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-hirshfeld (6 of 238) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-3 (10 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.15 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 2.02 sec) HeH-cdft-state-2.inp 1.849710969997 OK ( 3.18 sec) HeH-mixed-cdft-1.inp 204.357138289229 OK ( 1.80 sec) HeH-mixed-cdft-2.inp 154.149819064080 OK ( 1.46 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 1.30 sec) HeH-mixed-cdft-8.inp 204.357138289228 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-hirshfeld-2 (5 of 238) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-4 (11 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.244989274618092 OK ( 31.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-rpa-axk (4 of 238) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-5 (12 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563718 OK ( 3.86 sec) H2O-32-xtb-ls-2.inp -46.150675466684632 OK ( 1.88 sec) H2O-32-xtb-ls-3.inp -92.315985245115868 OK ( 1.70 sec) H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 2.42 sec) H2O-32-xtb-ls-5.inp -92.315984901303722 OK ( 2.45 sec) H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 2.15 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 2.52 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 2.60 sec) H2O-xtb-tc2-1.inp -92.315984177974613 OK ( 2.34 sec) H2O-xtb-tc2-2.inp -92.315984177975025 OK ( 2.45 sec) H2O-32-xtb-trs4.inp -46.150675498716275 OK ( 1.80 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716275 OK ( 2.18 sec) h2o_vib.inp 1465.664690 OK ( 2.81 sec) tmol.inp -41.908538858132424 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-4 (11 of 238) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-strong (13 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.00 sec) H2O-field-gopt-lsd.inp -5.76960970105298 OK ( 3.70 sec) H2O-field.inp - OK ( 7.51 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.69 sec) HF-field.inp -5.62817044142931 OK ( 2.70 sec) HF-field-gopt.inp -5.66007154478401 OK ( 2.06 sec) HF-field-debug.inp - OK ( 8.87 sec) HF-dfilter-debug.inp - OK ( 5.49 sec) HF-dfield-gopt.inp -5.66113975866983 OK ( 2.48 sec) HF-dfield.inp -5.66099020967573 OK ( 1.81 sec) HF-dfield-debug.inp - OK ( 4.14 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.84 sec) HF-loc-field-gopt.inp -5.66976248345625 OK ( 2.74 sec) HF-loc-field-debug.inp - OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-2 (9 of 238) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-5 (14 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 42.19 sec) ice.inp -46.31849039679943 OK ( 10.57 sec) ice2.inp -46.30633640977950 OK ( 15.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-5 (12 of 238) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Pimd/regtest-1 (15 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.56 sec) ch2o_geo.inp -7.84652942485171 OK ( 1.61 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.96 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.38 sec) tmol.inp -41.90853885813242 OK ( 3.99 sec) h2.inp -1.03458111733093 OK ( 0.87 sec) h2o-md.inp -185.14802701318166 OK ( 8.88 sec) h2o_str.inp -5.76547341028093 OK ( 5.73 sec) h2o-atprop.inp -185.16704903931219 OK ( 8.38 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.70 sec) si_geo.inp -14.55678348854956 OK ( 3.13 sec) si_kp.inp -14.75431646498811 OK ( 18.44 sec) h2o_dimer.inp -11.54506384130838 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-1 (8 of 238) done in 89.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 1.45 sec) h2o_rtp.inp -5.76549019125162 OK ( 6.39 sec) h2o_emd.inp -5.76683221361977 OK ( 4.94 sec) si8_wan.inp -14.36403406798004 OK ( 2.81 sec) si_kp.inp -14.75266668089116 OK ( 2.51 sec) tmol.inp -41.90853885813241 OK ( 7.40 sec) ch2o.inp -7.84456570305607 OK ( 1.02 sec) ch2o_print.inp -7.84456570305607 OK ( 3.02 sec) ch2o_cube.inp -7.84456570305608 OK ( 2.00 sec) ch2o_dens.inp -7.84456570305608 OK ( 2.64 sec) ch2o_loc.inp -13.55045387785843 OK ( 5.85 sec) ch2o_mos.inp -7.84456570305608 OK ( 1.97 sec) si_print.inp -14.75266668088230 OK ( 2.88 sec) si_band.inp -14.75266668088230 OK ( 2.37 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 1.18 sec) graphite-stm.inp -7.91352193418517 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/xTB/regtest-3 (10 of 238) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-grad (17 of 238) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Pimd/regtest-2 (16 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891771 OK ( 8.11 sec) bn.inp -50.599959228858140 OK ( 5.72 sec) BNH2-sheet.inp -13.641848381243721 OK ( 10.90 sec) FH-chain.strong.inp -98.638850796080760 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-strong (13 of 238) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kp-2 (18 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102481 OK ( 1.95 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.44 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 3.71 sec) He2H-cdft-state-2a.inp 1.994632273680 OK ( 3.20 sec) He2H-cdft-state-2b.inp 1.852668458851 OK ( 2.27 sec) He2H-mixed-cdft-1.inp -6.84813719564648 OK ( 2.28 sec) He2H-mixed-cdft-2.inp -7.90368523859781 OK ( 2.23 sec) He2H-mixed-cdft-3.inp -5.78009324693124 OK ( 2.14 sec) He2H-mixed-cdft-4.inp -6.73674733832109 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-5 (14 of 238) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-2 (19 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SIRIUS/regtest-1 Au.inp -147.171031622727469 OK ( 45.12 sec) Fe.inp -253.179580891729188 OK ( 88.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SIRIUS/regtest-1 (7 of 238) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-tddfpt-2 (20 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 30.57 sec) Ar_2.inp -1055.79170847236924 OK ( 2.75 sec) Ar_3.inp -1055.30526447111038 OK ( 2.39 sec) Al_1_4.inp -8.27931596226330 OK ( 10.71 sec) H_sym.inp - OK ( 1.46 sec) cc1.inp -45.64761389790399 OK ( 10.92 sec) cc2.inp -46.03625569798444 OK ( 12.39 sec) C_bs.inp -11.26359819449280 OK ( 1.71 sec) C_band1.inp -45.08915810859661 OK ( 4.89 sec) C_band2.inp -45.08915810859659 OK ( 4.67 sec) C_band3.inp -45.08903830930159 OK ( 8.80 sec) ccn1.inp 12.8455 OK ( 5.03 sec) ccn2.inp 12.8456 OK ( 6.76 sec) ccn3.inp 3.7586 OK ( 2.87 sec) ccn4.inp 3.7586 OK ( 3.60 sec) cc2_lri.inp -55.63725191833350 OK ( 8.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kp-2 (18 of 238) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-p-efield (21 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806475079 OK ( 23.52 sec) H2O_grad_gpw.inp -17.082584774647490 OK ( 21.12 sec) H2_H2_no_freeHFX.inp -2.307711033963852 OK ( 5.89 sec) O2_dyn.inp -31.653804574525576 OK ( 20.70 sec) O2_dyn_mme.inp 0.62545274 OK ( 31.60 sec) CH3_dyn_screen.inp -7.038333280884495 OK ( 28.69 sec) MOM_MP2_geoopt.inp -16.803428428102279 OK ( 26.16 sec) H2O_MD_mme.inp -17.056807611794618 OK ( 20.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-grad (17 of 238) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-stress (22 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190781E-003 OK ( 30.41 sec) water-micro-helium-therminit.inp 1.0713749938279448E-003 OK ( 33.53 sec) w512_pint_nose.inp 9.5780711530208755 OK ( 2.25 sec) w512_pint_gle.inp -3.5646497002023327 OK ( 2.52 sec) w512_pint_pile.inp 3.1079980573536741 OK ( 3.57 sec) w512_pint_piglet.inp 218.99114652708673 OK ( 21.92 sec) w512_pint_qtb_fp0.inp 3.1097152626526050 OK ( 3.81 sec) w512_pint_qtb_fp1.inp 3.1102704018030689 OK ( 3.66 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052539 OK ( 4.86 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.86 sec) he32_density.inp -6.8432379611996024E-005 OK ( 4.56 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 18.30 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 7.91 sec) water-in-helium-worm.inp -4.2313594800859528E-004 OK ( 18.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Pimd/regtest-2 (16 of 238) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-rpa (23 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 22.18 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 22.45 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 25.12 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 22.44 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 24.06 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 20.31 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 14.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-tddfpt-2 (20 of 238) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kg (24 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718034E-002 OK ( 0.69 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629418E-002 OK ( 0.59 sec) h2o_pint_qs_nve.inp -17.137404051108660 OK ( 6.88 sec) h2o_pint_qs_nose.inp -17.129537082523935 OK ( 7.02 sec) h2o_pint_qs_nose_restart.inp -17.129536881299614 OK ( 8.04 sec) h2o_pint_exact_harm.inp 2.8542777100475144E-003 OK ( 0.56 sec) h2o_pint_rpmd.inp 1.1503487725277888E-002 OK ( 0.61 sec) he32_only.inp -6.8432379611996024E-005 OK ( 35.84 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 33.94 sec) water-in-helium.inp 1.0717546824070682E-003 OK ( 34.69 sec) water-in-helium-restart.inp 1.0716120146125670E-003 OK ( 32.92 sec) water-in-helium-lastforce.inp 1.0708166830831400E-003 OK ( 33.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Pimd/regtest-1 (15 of 238) done in 240.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-4 (25 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764717E-01 OK ( 21.62 sec) H2O_stress_numdiag_mme.inp -3.41719934E+00 OK ( 26.29 sec) H2_stress_num.inp -5.60075982E-01 OK ( 20.39 sec) H2_stress_num_mme.inp -5.49510079E-01 OK ( 29.36 sec) CH3_stress_an.inp 4.93522505E-01 OK ( 25.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-stress (22 of 238) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-8 (26 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861014 OK ( 6.04 sec) H2O-field-gopt-lsd.inp -16.84348812830008 OK ( 6.81 sec) H2O-field.inp -15.90320150373308 OK ( 4.16 sec) H2O-field-lsd.inp -15.92914916395206 OK ( 4.95 sec) HF-field.inp -24.70767796237110 OK ( 8.21 sec) HF-field-gopt.inp -24.70292863028882 OK ( 18.66 sec) HF-field-debug.inp - OK ( 28.72 sec) HF-dfilter-debug.inp - OK ( 20.55 sec) HF-dfield-gopt.inp -24.70417205608730 OK ( 14.68 sec) HF-dfield.inp -24.70404339826420 OK ( 8.78 sec) HF-dfield-debug.inp - OK ( 28.10 sec) HF-loc-field.inp -24.70412191165742 OK ( 9.18 sec) HF-loc-field-gopt.inp -24.72100063320892 OK ( 19.56 sec) HF-loc-field-debug.inp - OK ( 15.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-p-efield (21 of 238) done in 219.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-2-3 (27 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326317 OK ( 4.17 sec) H2O_pao_exp.inp -17.202700832965462 OK ( 18.62 sec) H2O_pao_fock.inp -17.202700809205851 OK ( 35.85 sec) H2O_pao_rotinv.inp -17.202692125275082 OK ( 72.29 sec) H2O_pao_eq_prim.inp -17.202700829851960 OK ( 3.10 sec) H2O_pao_gth.inp -17.202684748185241 OK ( 38.40 sec) H2O_pao_exp_cluster.inp -17.202700830164332 OK ( 4.34 sec) H2O_pao_exp_cluster_sp.inp -17.202700023087004 OK ( 3.57 sec) H2O_pao_exp_sp.inp -17.202700783825637 OK ( 3.51 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 34.24 sec) H2O_pao_exp_hybrid.inp -17.202700830084254 OK ( 11.87 sec) H2O_pao_fock_hybrid.inp -17.202700806798681 OK ( 14.92 sec) H2O_pao_rotinv_hybrid.inp -17.202694086749148 OK ( 32.40 sec) H2O_pao_gth_hybrid.inp -17.202681595944743 OK ( 11.78 sec) H2O_ref2.inp -17.202822380853711 OK ( 3.56 sec) H2O_pao_rotinv_restart.inp -17.202811345574840 OK ( 4.68 sec) H2O_pao_check_grad.inp - OK ( 22.54 sec) H2O_pao_mixing.inp -17.204697953022382 OK ( 19.50 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-2 (19 of 238) done in 376.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sccs-3 (28 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933783 OK ( 13.22 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243191 OK ( 12.63 sec) RI_RPA_CH3.inp -7.416548172701904 OK ( 16.39 sec) RI_RPA_H2O_SYRK.inp -17.160124539933776 OK ( 14.57 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 5.25 sec) RI_RPA_H2O_minimax.inp -17.160123825539266 OK ( 13.62 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155224 OK ( 11.40 sec) RI_RPA_H2O_PBE0.inp -17.137291323358468 OK ( 14.01 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523195 OK ( 21.08 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745274 OK ( 14.59 sec) RPA_kpoints_H2O.inp -17.384611910788959 OK ( 20.78 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796349 OK ( 27.43 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816270 OK ( 14.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-rpa (23 of 238) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-5 (29 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895259 OK ( 7.78 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890013 OK ( 11.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sccs-3 (28 of 238) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx (30 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 3.79 sec) si8_broy_stm.inp -30.92831595105475 OK ( 3.80 sec) si8_broy_wc.inp 1902.3468250129 OK ( 3.71 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 3.89 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 3.94 sec) si8_broy_dav_t300.inp -30.97124289403338 OK ( 6.32 sec) si8_broy_dav_t300_r.inp -31.06536104799963 OK ( 9.17 sec) si8_broy_dav_t5000_r.inp -31.15851464239753 OK ( 8.74 sec) si8_broy_dav_t300_lsd.inp -30.97300207092892 OK ( 6.87 sec) si8_broy_std_md.inp -31.06548770704126 OK ( 5.90 sec) si8_broy_dav_md.inp -31.07283550679351 OK ( 7.32 sec) si8_broy_davsparse_md.inp -31.06607603272820 OK ( 8.40 sec) si8_broy_ch.inp -30.95911274380949 OK ( 4.83 sec) mao_1.inp -34.30168601782106 OK ( 14.79 sec) mao_2.inp -34.30168601782104 OK ( 18.41 sec) mao_3.inp -34.30168601782100 OK ( 19.54 sec) mao_4.inp -16.76483187199736 OK ( 18.04 sec) mao_5.inp -17.15424637319673 OK ( 10.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-8 (26 of 238) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-2 (31 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kg H2_MD.inp -3.154884544412925 OK ( 12.83 sec) H2_MD-2.inp -3.154887396683394 OK ( 10.65 sec) H2_MD-3.inp -2.128219667685902 OK ( 5.78 sec) H2-libxc.inp -3.045352311648391 OK ( 1.44 sec) H2-libxc-ot.inp -3.045352311439546 OK ( 3.08 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 2.02 sec) geo-phase-1.inp -2.229629395475431 OK ( 16.78 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715086489012 OK ( 1.71 sec) H2_KG-2.inp -3.226997972250981 OK ( 4.25 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 3.07 sec) H2_H2O-xcLLP.inp -18.143534964747047 OK ( 2.91 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 2.83 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 2.98 sec) H2_H2O-xcT92.inp -18.143724634599980 OK ( 2.92 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 2.72 sec) H2_H2O_ks.inp -18.130229622911155 OK ( 2.32 sec) H2_H2O_lsks.inp -18.130225854904950 OK ( 3.13 sec) H2_H2O_ec.inp -18.4641086282 OK ( 6.85 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 9.61 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 22.02 sec) 2H2O_ecmao2.inp -34.5024586835 OK ( 133.53 sec) H2-none.inp -3.359679546418412 OK ( 3.08 sec) H2_H2O-vdW.inp -18.149003390914356 OK ( 3.12 sec) H2_H2O-lri.inp 0.00011458 OK ( 8.63 sec) H2_H2O-kglri.inp -18.315742965601288 OK ( 9.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kg (24 of 238) done in 323.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-7-1 (32 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 3.27 sec) si8_kerker.inp -31.15224294850921 OK ( 3.27 sec) si8_pulay.inp -31.16058546016043 OK ( 3.47 sec) si8_broy.inp -31.14863007616836 OK ( 3.05 sec) si8_pulay_md.inp -31.16148751725106 OK ( 8.21 sec) si8_pulay_skip.inp -31.16145405088856 OK ( 4.30 sec) si8_pulay_reduce.inp -31.16058546016041 OK ( 3.49 sec) si8_pulay_restore.inp -31.16058546016036 OK ( 3.13 sec) si8_pulay_inverse.inp -31.16058546016050 OK ( 3.62 sec) si8_pulay_inv_dbcsr.inp -31.16058546015567 OK ( 4.54 sec) si8_pulay_off.inp -33.01431207828865 OK ( 2.80 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 2.93 sec) si8_pulay_mocubes.inp -31.16058546016046 OK ( 3.18 sec) si7c_kerker_test4.inp -32.89092890918086 OK ( 3.43 sec) si7c_kerker_test4_nopmix.inp -32.96309487108211 OK ( 3.48 sec) si7c_pulay_gapw.inp -32.83710556023758 OK ( 3.86 sec) si7c_broy_gapw.inp -32.76991775855278 OK ( 4.41 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205779 OK ( 4.73 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736455 OK ( 2.98 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871443 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-5 (29 of 238) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mom-2 (33 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 4.08 sec) H2O-6.inp -17.14603641576940 OK ( 2.09 sec) H2-geo-1.inp -0.58531808517935 OK ( 1.90 sec) H2-geo-2.inp -1.12365243716354 OK ( 3.45 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.91 sec) H2-geo-4.inp -1.09108573590441 OK ( 6.25 sec) H2-geo-5.inp -1.15154865141103 OK ( 14.53 sec) Cu.inp -64.51883502592329 OK ( 5.42 sec) H2O-debug-1.inp -8.12084591824420 OK ( 3.63 sec) H2O-debug-2.inp -16.00183627256370 OK ( 6.37 sec) H2O-debug-3.inp -15.74262975087414 OK ( 3.26 sec) H2O-debug-4.inp -15.74262975087414 OK ( 3.86 sec) C2H4-meta.inp -14.34735860769278 OK ( 4.12 sec) test-pdb.inp -115.77996962493076 OK ( 4.95 sec) H2O+SC.inp - OK ( 5.53 sec) spin_restraint.inp -4.63868802468384 OK ( 4.26 sec) H2O-meta_g.inp -17.16168353864566 OK ( 6.58 sec) H2O-meta_hydro.inp -77.65379785725375 OK ( 7.20 sec) H2O-7.inp -17.14737299477586 OK ( 4.15 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 2.68 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 2.77 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 2.47 sec) NO2-EFG-1.inp 0.2895206349786648E+00 OK ( 2.88 sec) H2O-8.inp -16.99998002341024 OK ( 2.36 sec) H2O-9.inp -17.16151288983609 OK ( 6.07 sec) H.inp -0.40345508311902 OK ( 1.73 sec) basis_none_1.inp -17.10569678703759 OK ( 16.27 sec) basis_none_2.inp -17.11076726662858 OK ( 14.58 sec) cell-1.inp -21.0495583581 OK ( 2.08 sec) cell-2.inp -21.0496558677 OK ( 1.82 sec) He3_multi_ddapc.inp -7.33496694397456 OK ( 2.79 sec) N.inp -9.66927782045851 OK ( 1.47 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.60 sec) h2o-otdiag.inp -17.09951347001553 OK ( 9.34 sec) h2o-diag.inp -16.10105776220371 OK ( 2.76 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 3.19 sec) h2o-otdiag-lsd.inp -12.43939517292091 OK ( 8.97 sec) H2O-extpot.inp -17.140002715561547 OK ( 6.49 sec) H-extpot.inp 0.367583149161544 OK ( 1.52 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 6.75 sec) H2O-read_cube.inp -17.165069594465518 OK ( 5.05 sec) 2H2O_meta_welltemp.inp -34.16302155141462 OK ( 7.27 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 3.91 sec) H2O-gapw.inp -17.13880431623734 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-4 (25 of 238) done in 292.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gw (34 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 2.89 sec) H2O-sl.inp -16.68704759380182 OK ( 3.38 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 3.45 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 4.14 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 3.80 sec) H2O-lsd-sl_ic.inp -16.68704759380183 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-2 (31 of 238) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rel (35 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 7.97 sec) hcn_ts_r.inp 0.0841824085 OK ( 8.20 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 6.92 sec) hcn_ts_fix_e.inp -0.0641025102 OK ( 12.57 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 12.70 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 12.34 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 12.43 sec) hcn_md.inp -16.50121471893106 OK ( 10.44 sec) hcn_meta_coord.inp -16.65113632018284 OK ( 10.69 sec) hcn_meta_chaincoord.inp -16.64019903523848 OK ( 9.94 sec) hcn_meta_chaincoord_kind.inp -16.64019903523849 OK ( 10.07 sec) H2O_meta_pop.inp -17.15519749272951 OK ( 9.35 sec) H2O_meta_langevin.inp -17.16840572491008 OK ( 11.15 sec) Au13ico_mtd.inp -433.32355790138331 OK ( 21.23 sec) Au12_rmsd_AB_mtd.inp -397.79481882167812 OK ( 7.79 sec) Au12_rmsd_A_mtd.inp -397.77606915974758 OK ( 8.12 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 10.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-2-3 (27 of 238) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-qps (36 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 3.62 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 3.49 sec) H2O-hfx-3.inp -75.90339016479497 OK ( 4.35 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 8.73 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 7.86 sec) H2O_pw.inp -3.7204188635 OK ( 4.47 sec) 4H2O-disk.inp -301.75610704461496 OK ( 9.56 sec) 4H2O-mix-disk-ram.inp -301.75610704460109 OK ( 8.16 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460212 OK ( 10.96 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 21.58 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 14.54 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 15.61 sec) H2O-hfx-atprop.inp -16.95511512921176 OK ( 4.22 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 13.88 sec) H2O-hfx-ls-rtp.inp -16.83980778496523 OK ( 9.52 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 9.28 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.42 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx (30 of 238) done in 209.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sccs-1 (37 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 16.12 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 18.20 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 22.14 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 28.97 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 25.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mom-2 (33 of 238) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kp-1 (38 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rel h2o-1.inp -75.93975427734566 OK ( 7.61 sec) h2o-2.inp -75.93978939363438 OK ( 7.61 sec) h2o-3.inp -75.94409355550870 OK ( 15.81 sec) h2o-4.inp -75.95928403990628 OK ( 16.04 sec) h2o-5.inp -75.51398967122252 OK ( 19.12 sec) Hg_rel.inp -19596.66535606641264 OK ( 32.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rel (35 of 238) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kp-3 (39 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258757 OK ( 10.08 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454367 OK ( 11.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sccs-1 (37 of 238) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-slab (40 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kp-3 cc1.inp -45.38964266770499 OK ( 14.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kp-3 (39 of 238) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-pseudo (41 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502731615 OK ( 20.38 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700630285 OK ( 20.51 sec) G0W0_OH_PBE_ev_sc.inp -16.449688523047783 OK ( 22.34 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708392169 OK ( 19.63 sec) G0W0_H2O_PBE_periodic.inp -17.143194694027290 OK ( 25.61 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 19.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gw (34 of 238) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/DFTB/regtest-scc (42 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kp-1 c_1.inp -45.10384660417799 OK ( 4.63 sec) c_2.inp -45.68042106170805 OK ( 9.83 sec) c_3.inp -45.66762356228020 OK ( 5.67 sec) c_4.inp -45.66762356228022 OK ( 5.86 sec) c_5.inp -46.02680478900357 OK ( 3.34 sec) c_6.inp -45.65758013574605 OK ( 3.34 sec) c_gapw.inp -302.06260708401055 OK ( 6.60 sec) c_gapwxc.inp -45.66746891705006 OK ( 6.07 sec) cn_1.inp -49.27303752714074 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kp-1 (38 of 238) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/DFTB/regtest-scc-2 (43 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.15 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.07 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.73 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.01 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.91 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.20 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.35 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.28 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.10 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.80 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.79 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.15 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.63 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.39 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.80 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.10 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.03 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.58 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.62 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.45 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.54 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.02 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.97 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.42 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.46 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.10 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.19 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.27 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.13 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.99 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.94 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.54 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.32 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.48 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.62 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.72 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.26 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.67 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.23 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.25 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 6.42 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.79 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.70 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.55 sec) UO2-4x4x4-core-shell-debug.inp 0.0000022480 OK ( 1.84 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.42 sec) UO2-4x4x4-autofit.inp -948.240950200045518 OK ( 1.54 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.68 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.68 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.63 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.53 sec) UO2-2x2x2-coord-2.inp -77.461096471996441 OK ( 0.73 sec) UO2-2x2x2-coord-3.inp -77.461096471996257 OK ( 0.73 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422846 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-7-1 (32 of 238) done in 209.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-3 (44 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589114 OK ( 12.26 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082865025 OK ( 22.80 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 5.14 sec) H2O-ADMMS.inp -16.85334183947313 OK ( 8.90 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 27.89 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257185 OK ( 44.13 sec) O2-triplett-ADMMS.inp -31.21968910701495 OK ( 11.28 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-qps (36 of 238) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot (45 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 23.32 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 23.10 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 23.21 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 23.17 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 21.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-slab (40 of 238) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-1 (46 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498941 OK ( 10.90 sec) H-B3LYP-q1.inp 2.5421530016 OK ( 10.98 sec) O-B97-q6.inp 0.0006817004 OK ( 10.40 sec) O-PBE0-q6.inp 2055.4452052216 OK ( 17.46 sec) O_KG.inp 0.9385716530E-01 OK ( 0.11 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.12 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.36 sec) C_nlcc_3.inp 21.5244590824 OK ( 5.19 sec) C_nlcc_4.inp 1225.9997759716 OK ( 30.59 sec) upf1.inp -5.352864657647 OK ( 0.72 sec) upf2.inp -5.363886120382 OK ( 0.61 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.13 sec) ecp3.inp -14.882766372377 OK ( 0.12 sec) C_basis1.inp -37.747721651890 OK ( 0.23 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.29 sec) C_grb.inp -5.360945665362 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-pseudo (41 of 238) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-2-1 (47 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.26 sec) base2.inp -4.08611630192434 OK ( 5.29 sec) base3.inp -4.08519715577319 OK ( 9.36 sec) str1.inp -4.08612900850098 OK ( 6.03 sec) str2.inp -32.67544573650540 OK ( 28.33 sec) str3.inp -4.08521550626913 OK ( 31.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/DFTB/regtest-scc-2 (43 of 238) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rtp-3 (48 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 27.56 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 14.99 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 9.62 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 14.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-2-1 (47 of 238) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-vdw-corr-3 (49 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 1.40 sec) ch2o-2.inp -5.75087368892707 OK ( 1.12 sec) ch2o-3.inp -5.75463060809440 OK ( 2.15 sec) H+.inp 0.23499952945092 OK ( 0.90 sec) ch2o-4.inp -5.75087369849486 OK ( 2.75 sec) ch2o-5.inp -5.75463063389099 OK ( 3.84 sec) ch2o.inp -5.75087391751537 OK ( 1.37 sec) ch2o-r.inp -5.75087391754637 OK ( 1.47 sec) ch2o-p.inp -5.75087391754637 OK ( 0.93 sec) co.inp -5.04980895105760 OK ( 1.14 sec) h2o-1.inp -130.55701160134799 OK ( 3.48 sec) h2o-2.inp -130.54671457543006 OK ( 2.78 sec) h2o-3.inp -130.53135445145830 OK ( 3.83 sec) h2o-4.inp -130.55701202522698 OK ( 2.92 sec) h2o.inp -130.41378131485652 OK ( 1.96 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 4.28 sec) ch2o-ot1.inp -5.75817760657268 OK ( 2.41 sec) ch2o-ot2.inp -5.60300975790436 OK ( 2.39 sec) ch2o-ot3.inp -5.74238713882779 OK ( 2.61 sec) ch2o-ot4.inp -5.71482283252281 OK ( 2.44 sec) ch2o-ot6.inp -5.72519022607778 OK ( 2.43 sec) h2o-5.inp -130.55701160134805 OK ( 3.80 sec) test-lsd.inp -5.75878702495208 OK ( 2.98 sec) fa_atprop.inp -5.75463073188988 OK ( 1.67 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.83 sec) h2o_atprop.inp -130.55609411129302 OK ( 6.26 sec) h2o_md.inp -130.43511524968500 OK ( 4.42 sec) h2o_emd.inp -4.06522754234820 OK ( 5.76 sec) h2o_rtp.inp -4.06552855730937 OK ( 3.48 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 8.70 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 4.43 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.32 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.39 sec) h2o_disp2.inp -130.75835613183924 OK ( 1.92 sec) h2o_disp3.inp -130.76542984866683 OK ( 5.54 sec) h2o-6.inp -131.25337252595813 OK ( 6.75 sec) h2o-7.inp -131.26536755467671 OK ( 7.92 sec) h2o-atprop1.inp -130.77763634728421 OK ( 6.06 sec) h2o-atprop2.inp -131.68099550861831 OK ( 6.70 sec) h2o-atprop3.inp -131.33465894123017 OK ( 4.51 sec) c_kp1.inp -13.76936383448731 OK ( 5.96 sec) c_kp2.inp -13.76786043591555 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/DFTB/regtest-scc (42 of 238) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-opt (50 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863476 OK ( 5.98 sec) argon06.inp -85.19494678034610 OK ( 4.12 sec) argon07.inp -85.02985035983617 OK ( 6.46 sec) argon08.inp -85.02799062154807 OK ( 5.88 sec) argon09.inp -85.03363749232177 OK ( 4.48 sec) argon10.inp -85.03362446785528 OK ( 4.16 sec) argon11.inp -84.67837136853493 OK ( 6.03 sec) argon12.inp -84.67843111943691 OK ( 7.56 sec) argon13.inp -84.82011642603825 OK ( 6.46 sec) argon14.inp -84.69943317947252 OK ( 2.95 sec) argon-beef.inp -42.46387625350554 OK ( 11.56 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.72 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.76 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.51 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-vdw-corr-3 (49 of 238) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-block (51 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 1.06 sec) H+.TI.inp 0.01842623370778 OK ( 1.01 sec) He2H-.inp -0.64219584509871 OK ( 0.87 sec) H+-bloechl.inp 0.01842328533391 OK ( 0.79 sec) He2H-bloechl-md.inp -0.53855807719392 OK ( 1.38 sec) He2H-bloechl.inp -0.33998448719868 OK ( 0.78 sec) H2O-bloechl.inp -17.15579833538232 OK ( 3.30 sec) H2O-bloechl-Spl.inp -17.15578542659978 OK ( 3.61 sec) H2O-bloechl-restraint.inp -17.14839328274661 OK ( 3.48 sec) CN.inp 0.751382 OK ( 2.32 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.38 sec) 2H2O_bsse.inp -0.000221 OK ( 5.07 sec) 2H2O_bsse_r.inp -0.000221 OK ( 4.55 sec) 3H2O_bsse.inp -1.271091 OK ( 7.81 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 7.50 sec) OH-H2O-bsse.inp -0.112213 OK ( 20.56 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 4.09 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 3.17 sec) H2O-ref-1.inp -17.14023455321826 OK ( 2.50 sec) H2O-ref-2.inp -17.14023455852142 OK ( 2.06 sec) H2O-ata.inp -17.14619639258993 OK ( 4.04 sec) CN-lowdin.inp 1.000000 OK ( 3.05 sec) H-ROKS.inp -0.47437344090953 OK ( 1.77 sec) N-ROKS.inp -9.72861898224371 OK ( 2.11 sec) O2-ROKS.inp -31.86289250210089 OK ( 4.05 sec) H+solv1.inp -0.10460403923646 OK ( 2.02 sec) H2O-solv.inp -14.76967241572265 OK ( 3.92 sec) H2O-solv2.inp -14.76967241572266 OK ( 4.32 sec) H2O-xc_none.inp -13.34544335665430 OK ( 3.83 sec) dynamics.inp -15.53408184164340 OK ( 2.88 sec) CH3OH.inp - OK ( 5.70 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 4.66 sec) rsgrid-dist-3.inp -16.47649111001207 OK ( 8.10 sec) dynamics-2.inp -17.19699427513456 OK ( 3.98 sec) ghost_overlap.inp -17.10554013166118 OK ( 2.99 sec) ghost_overlap_vdw.inp -17.10561530236852 OK ( 3.00 sec) NO2-mulliken.inp 1.000000 OK ( 4.04 sec) NO2-lowdin.inp 1.000000 OK ( 5.01 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 2.72 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 7.09 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571112 OK ( 27.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-3 (44 of 238) done in 258.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ls-rtp (52 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 4.94 sec) C2H4.inp -13.40449179372097 OK ( 8.65 sec) He2_ddapc_constraint.inp -5.12409717641072 OK ( 4.01 sec) He2_ddapc_constraint-2.inp -45.93910980658234 OK ( 4.08 sec) He2_ddapc_constraint-3.inp -6.83736408124258 OK ( 4.65 sec) He2_none.inp -5.14307655580283 OK ( 2.91 sec) He2_none_full_all.inp -5.14633419449013 OK ( 5.48 sec) He2_none_full_single.inp -5.14635296460520 OK ( 4.60 sec) He2_none_full_inverse.inp -5.14635321476755 OK ( 4.67 sec) He2_lumos.inp - OK ( 15.81 sec) H2O-geo-ot-evals.inp -16.79779859561383 OK ( 4.38 sec) H2O-geo-ot-mols.inp -33.56384349081981 OK ( 8.02 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 7.94 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 5.21 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 11.37 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 15.73 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 11.65 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 15.80 sec) sic_ddapc_rt.inp -13.49756230176134 OK ( 8.19 sec) He2_ddapc_constraint-4.inp -5.11306984458329 OK ( 4.32 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 10.09 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 6.62 sec) sic_energy.inp -16.68885651350378 OK ( 5.06 sec) C2H4-elf.inp -13.40989428665442 OK ( 5.47 sec) He_a_xyz.inp -2.79892971636464 OK ( 1.36 sec) He_a_xz.inp -2.79892418663782 OK ( 1.54 sec) He_a_yz.inp -2.79892418663782 OK ( 1.53 sec) He_a_xy.inp -2.79892418663782 OK ( 1.59 sec) He_a_x.inp -2.79893091482718 OK ( 1.34 sec) He_a_y.inp -2.79893091482718 OK ( 1.36 sec) He_a_z.inp -2.79893091482718 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot (45 of 238) done in 246.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/SE/regtest-force-mixing (53 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 13.48 sec) wfn_mix_1.inp -16.04727679178599 OK ( 9.33 sec) wfn_mix_2.inp -17.19408422718462 OK ( 17.34 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 16.23 sec) wfn_mix_loc-1.inp -16.86459883778981 OK ( 7.13 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 16.60 sec) wfn_mix_loc_mark-1.inp -16.75084004876481 OK ( 6.44 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 19.55 sec) H2O-delta-01.inp -16.81088193410585 OK ( 15.48 sec) H2O-delta-02.inp -17.17819891050734 OK ( 8.87 sec) H2O-delta-03.inp -16.81088185881393 OK ( 14.68 sec) H2O-delta-04.inp -17.17819854564469 OK ( 9.10 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 18.66 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rtp-3 (48 of 238) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-xc (54 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 2.00 sec) NO2_lsd.inp -41.80953286582599 OK ( 3.70 sec) Ar-2.inp -21.04944232945006 OK ( 1.65 sec) Ar-3.inp -21.04610871679238 OK ( 1.78 sec) H2O_tddfpt.inp - OK ( 13.38 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 19.08 sec) Ar-4.inp -21.02354170107187 OK ( 2.33 sec) Ar-5.inp -20.99356122928001 OK ( 1.78 sec) pyridine.inp -57.88808977114641 OK ( 3.88 sec) Ar-12.inp -20.98454527375586 OK ( 1.25 sec) Ar-6.inp -63.10192148105190 OK ( 1.81 sec) Ar-7.inp -63.10192148105186 OK ( 1.46 sec) Ar-8.inp -63.10192148105187 OK ( 1.67 sec) Ar-9.inp -63.29915444324064 OK ( 1.75 sec) Ar-10.inp -63.29916456439322 OK ( 1.69 sec) Ar-11.inp -63.29916456439325 OK ( 1.75 sec) Ar-13.inp -21.19887771998748 OK ( 2.48 sec) K2.inp -0.37652979291129 OK ( 1.87 sec) H2.inp -1.06345574964568 OK ( 1.54 sec) H2O-geoopt.inp -17.15265558923487 OK ( 3.23 sec) H2O-fixed.inp -17.15247383311388 OK ( 2.80 sec) h2o_dip_berry.inp 2.91646301 OK ( 3.95 sec) h2o_dip_iso.inp 2.88539751 OK ( 3.72 sec) H2-inpp.inp - OK ( 1.47 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.72 sec) core_pp_1.inp -17.06757316657722 OK ( 1.34 sec) core_pp_2.inp -16.52445511125475 OK ( 2.56 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 1.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 2.09 sec) Ar-fine-1.inp -21.10344502369165 OK ( 1.42 sec) H2O-none.inp -17.64549062021285 OK ( 1.38 sec) H2O-noheader.inp -17.64549062021285 OK ( 1.69 sec) h4.t1.inp -2.09271001057167 OK ( 1.09 sec) h4.t2.inp -1.16908577342979 OK ( 1.48 sec) h4.t3.inp -2.02728809228231 OK ( 1.13 sec) h4.t4.inp 2.20545334176726 OK ( 1.19 sec) h4.t5.inp -2.09271001057167 OK ( 1.06 sec) h2.t1.inp -1.13667556231480 OK ( 5.18 sec) h2.t2.inp -1.13667556231480 OK ( 5.41 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 14.49 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 2.18 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 2.20 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 2.29 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 2.08 sec) Ne_debug.inp -34.33457110273913 OK ( 4.58 sec) ghost_md.inp 0.00000000000000 OK ( 1.93 sec) hf.inp -19.51410572410059 OK ( 5.59 sec) He_PBE.inp -1.14398524502663 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-1 (46 of 238) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-wfn-fitting (55 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414316 OK ( 11.02 sec) H2-block-02.inp -5.92585104414316 OK ( 9.43 sec) H2-block-03.inp -5.92585104414316 OK ( 9.91 sec) H2-block-04.inp -5.92585104414316 OK ( 9.66 sec) H2-block-05.inp -6.05772455347403 OK ( 3.43 sec) H2-block-06.inp -5.79943194406139 OK ( 15.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-block (51 of 238) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-tddfpt (56 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.90 sec) geo_opt_cg_2pnt.inp -35.282422123859732 OK ( 1.00 sec) geo_opt_cg_fit.inp -35.282422125840121 OK ( 1.53 sec) geo_opt_cg_gold.inp -35.282422125930715 OK ( 1.23 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.71 sec) cell_opt_direct_bfgs.inp -35.644084205321569 OK ( 1.22 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340626 OK ( 1.56 sec) cell_opt_direct_cg_gold.inp -35.644084195146711 OK ( 3.02 sec) cell_opt_direct_lbfgs.inp -35.644084204216462 OK ( 0.82 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653557 OK ( 3.18 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151324684 OK ( 1.90 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938192 OK ( 4.20 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203117643 OK ( 3.09 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197589351 OK ( 1.75 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.06 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241951 OK ( 1.07 sec) cs_geo_opt_cg_fit.inp -34.165775838192253 OK ( 1.99 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 1.80 sec) cs_geo_opt_lbfgs.inp -34.165775670048298 OK ( 0.71 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.35 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 1.36 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578669 OK ( 2.86 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.99 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.73 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395341110644 OK ( 1.53 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859452060 OK ( 2.24 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395856878560 OK ( 1.74 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395822436073 OK ( 1.48 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265957 OK ( 1.01 sec) cell_sym_cubic.inp -129.122479136884323 OK ( 2.54 sec) cell_sym_hexagonal.inp -129.052065334417762 OK ( 2.81 sec) cell_sym_monoclinic.inp -129.286370334525003 OK ( 2.84 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702951536 OK ( 2.54 sec) cell_sym_none.inp -129.286370236653312 OK ( 2.65 sec) cell_sym_orthorhombic.inp -129.286369453654942 OK ( 2.44 sec) cell_sym_rhombohedral.inp -129.034371050829265 OK ( 2.21 sec) cell_sym_tetragonal_ab.inp -129.236924365701555 OK ( 2.21 sec) cell_sym_tetragonal_ac.inp -129.221951270876133 OK ( 2.35 sec) cell_sym_tetragonal_bc.inp -129.123186086820454 OK ( 2.46 sec) cell_sym_tetragonal.inp -129.236924357319367 OK ( 2.53 sec) cell_sym_triclinic.inp -129.286370281500012 OK ( 2.72 sec) cell_opt_constraint_none.inp -1210.562919202657213 OK ( 1.59 sec) cell_opt_constraint_xy.inp -1210.460826328753683 OK ( 1.88 sec) cell_opt_constraint_z.inp -1210.524637046898533 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-opt (50 of 238) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-libxc (57 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 53.07 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 16.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/SE/regtest-force-mixing (53 of 238) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-2-2 (58 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.04 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 ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443194966 OK ( 10.97 sec) 3H2_PBE.inp -0.79527067237464 OK ( 16.67 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 12.23 sec) 3H2_PBEsol.inp -0.77570074529718 OK ( 21.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-xc (54 of 238) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-1 (59 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072638 OK ( 13.23 sec) CH3-PBE0.inp -7.36936246289288 OK ( 11.00 sec) CH3-PBE0_TC.inp -7.35880126708428 OK ( 18.14 sec) CH4-HSE06.inp -8.07752172778361 OK ( 11.09 sec) CH4-PBE0.inp -8.07859057522352 OK ( 9.75 sec) CH4-PBE0_TC.inp -8.06493647353881 OK ( 13.87 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-wfn-fitting (55 of 238) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-6-2 (60 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055460 OK ( 7.09 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 5.96 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 5.25 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 3.02 sec) H2O-ls-rtp.inp -17.08907732640686 OK ( 6.29 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 2.70 sec) H2O-ls-emd-scf-restart.inp -17.08906866055459 OK ( 3.05 sec) H2O-ls-emd-mcweeny.inp -17.08906866055446 OK ( 7.16 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336009 OK ( 3.15 sec) emd-KG.inp -18.11820168793887 OK ( 4.32 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 3.53 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.74 sec) H2O-ls-emd-mixing.inp -17.08894042535940 OK ( 11.24 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 36.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ls-rtp (52 of 238) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-12 (61 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 37.21 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 35.02 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192666 OK ( 16.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-2-2 (58 of 238) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lvlshift (62 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 8.21 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 7.89 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 8.32 sec) si8_noort_broy_wc_direct_ene.inp 555.1772186585 OK ( 8.54 sec) si8_lsd_broy_stm.inp -30.92831595105472 OK ( 5.62 sec) si8_lsd_broy_wc_ene.inp 1440.4657844927 OK ( 4.22 sec) si8_lsd_broy_wc.inp 2032.3804976434 OK ( 4.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-6-2 (60 of 238) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-plus_u (63 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 5.63 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 13.46 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 13.70 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 19.34 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 4.52 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997490 OK ( 4.47 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 18.08 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 3.82 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 18.21 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 9.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-libxc (57 of 238) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-embed (64 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 8.39 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 7.72 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 8.42 sec) c2h2-gpw-off.inp 0.261219 OK ( 7.69 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 8.53 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 7.82 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 7.98 sec) c2h2-gpw-restore.inp 0.261219 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lvlshift (62 of 238) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-1-3 (65 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271771 OK ( 1.46 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 6.72 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 2.46 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 2.25 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 4.36 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 2.37 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 2.11 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 2.19 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 2.22 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 1.91 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.93 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.39 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 1.97 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 2.65 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 3.75 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 5.26 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.27 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 2.97 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.77 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 3.76 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 4.14 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 20.22 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359775 OK ( 25.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-1 (59 of 238) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-4 (66 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.71 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.56 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.69 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.66 sec) water_massive.inp -0.643671130284E+01 OK ( 1.02 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.67 sec) acn-3.inp - OK ( 1.40 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.81 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.70 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.62 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.66 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.28 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.26 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.33 sec) test_pair.inp -0.138093943980071 OK ( 0.06 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.04 sec) mfi.inp 0.433855168086E+00 OK ( 1.04 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.28 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.48 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.59 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.60 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.64 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.23 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.30 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.28 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.51 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.27 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.11 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.18 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.23 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.11 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.36 sec) interface.inp -0.582242994901E+00 OK ( 0.65 sec) interface-2.inp - OK ( 0.65 sec) mfi_geo.inp 0.1229559807 OK ( 0.69 sec) mfi_geo2.inp 0.0119785072 OK ( 1.19 sec) mfi_geo3.inp 0.0000039863 OK ( 1.30 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.52 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.55 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.55 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.54 sec) argon_opt_cell.inp -0.1961397997 OK ( 6.11 sec) argon_opt_cell_ks.inp -0.1951725619 OK ( 4.86 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.73 sec) Si_tersoff.inp -4.9278652447 OK ( 1.57 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.92 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.92 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 sec) ch4legendre.inp 0.000337730329915 OK ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-12 (61 of 238) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-1 (67 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 12.92 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 16.56 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 27.52 sec) NO_tddfpt-t-1.inp 0.370497E+00 OK ( 24.35 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 13.71 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 12.83 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 24.47 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 13.64 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 14.96 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 21.27 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 25.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-tddfpt (56 of 238) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gw-ic-model (68 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 10.02 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 9.45 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 3.84 sec) Ar_spatial_dep_dielec.inp -33.08869360710987 OK ( 11.96 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 18.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-1-3 (65 of 238) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-md (69 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133893 OK ( 3.56 sec) H2O-rks-otcg.inp 0.00810424611246 OK ( 5.79 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 4.11 sec) H2O-uks-otcg.inp 0.00708256762957 OK ( 7.22 sec) H2O-rks-diag-mulliken.inp 0.04016461184323 OK ( 3.76 sec) H2O-rks-otcg-mulliken.inp 0.04016161495798 OK ( 5.73 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 3.67 sec) H2O-uks-otcg-mulliken.inp 0.04340807278299 OK ( 6.66 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 4.21 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 6.13 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 5.94 sec) H2O-uks-otcg-lowdin.inp 0.03279099851019 OK ( 6.90 sec) H2O-rks-u_ramping.inp 0.04016157925293 OK ( 9.85 sec) H2O-uks-u_ramping.inp 0.04016672582667 OK ( 13.52 sec) H2O-rks-u_ramping_reset.inp 0.04016030389684 OK ( 11.58 sec) H2O-uks-u_ramping_reset.inp 0.04016518528584 OK ( 15.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-plus_u (63 of 238) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-1 (70 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 24.00 sec) IC_wavefunction_update.inp -2.50 OK ( 20.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gw-ic-model (68 of 238) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-mp2 (71 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.02 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824590 OK ( 6.18 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 6.55 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 6.03 sec) MD-1.inp -8.09070010110670 OK ( 18.02 sec) MD-2_OT.inp -8.08815690719695 OK ( 17.22 sec) MD-2_no_OT.inp -8.08817594712668 OK ( 15.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-4 (66 of 238) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-2 (72 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653635 OK ( 15.42 sec) almo-md-full-x-then-scf.inp -136.986095053499270 OK ( 21.75 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 9.41 sec) xalmo-scf-md.inp -136.705599282831685 OK ( 14.67 sec) almo-md.inp -136.622582483465919 OK ( 9.99 sec) almo-md-wannier.inp -136.473478972490170 OK ( 9.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-md (69 of 238) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nonortho (73 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243565 OK ( 13.68 sec) RI_MP2_H2O_MME.inp -17.054236985658736 OK ( 7.38 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834596 OK ( 14.44 sec) RI_MP2_CH3.inp -7.285019528816033 OK ( 15.82 sec) opt_basis_O_ext_init.inp -0.09704622683405 OK ( 10.04 sec) opt_basis_O_auto_gen.inp -0.09700204756490 OK ( 10.67 sec) opt_basis_O_num_func.inp -0.09706583876853 OK ( 10.10 sec) RI_MP2_CH3_auto.inp -7.284947608511062 OK ( 17.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-mp2 (71 of 238) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-4 (74 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385550782 OK ( 19.07 sec) H2O_H2_pbe_mp2.inp -18.317851247004903 OK ( 30.21 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670578494 OK ( 23.64 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908010 OK ( 51.35 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 8.96 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558190 OK ( 9.60 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 13.86 sec) H2O_H2_pbe_grid.inp -18.324624975505746 OK ( 18.12 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387297 OK ( 8.20 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378218 OK ( 7.18 sec) H_H_given_embed.inp -0.490806789474799 OK ( 3.47 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765910 OK ( 25.47 sec) H2O_H2_pbe_FAB.inp -18.382658543410464 OK ( 24.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-embed (64 of 238) done in 268.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/SE/regtest (75 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 2.03 sec) H2_pao_exp.inp -1.160920889690758 OK ( 25.33 sec) H2_pao_fock.inp -1.160920879091182 OK ( 21.99 sec) H2_pao_rotinv.inp -1.160920882471556 OK ( 6.07 sec) H2_pao_gth.inp -1.160920853944746 OK ( 14.94 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 7.20 sec) H2_pao_exp_checkgrad.inp - OK ( 4.33 sec) H2_pao_fock_checkgrad.inp - OK ( 7.20 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.76 sec) H2_pao_gth_checkgrad.inp - OK ( 13.82 sec) H2_pao_fock_checkforces.inp - OK ( 4.24 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.11 sec) H2O_hybrid_ML.inp -17.187378917492804 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-1 (70 of 238) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-7-2 (76 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nonortho graphite.inp -0.192814784380E+02 OK ( 3.83 sec) graphite2.inp -0.192700098788E+02 OK ( 3.48 sec) graphite3.inp -0.192814784337E+02 OK ( 3.79 sec) graphite-stm.inp - OK ( 15.66 sec) graphite-lumo.inp -15.517030 OK ( 6.25 sec) graph_b111.inp 2.15955388E+01 OK ( 10.01 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 12.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nonortho (73 of 238) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-uks-1 (77 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-1 Ac.inp -24338.791030114251 OK ( 0.11 sec) Ag.inp -5315.691187428895 OK ( 0.44 sec) Al.inp -242.815232497788 OK ( 0.27 sec) Am.inp -30427.792798442479 OK ( 0.50 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847673 OK ( 0.41 sec) At.inp -21838.167125322827 OK ( 0.11 sec) Au.inp -19017.203789898373 OK ( 0.16 sec) Ba.inp -8135.267022793058 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252839 OK ( 0.53 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137114 OK ( 0.24 sec) Br.inp -2573.230344502085 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522530 OK ( 0.05 sec) Ce.inp -7580.953295739658 OK ( 0.16 sec) Cf.inp -32945.088998311207 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.09 sec) Cm.inp -32145.587504855939 OK ( 0.12 sec) Co.inp -1380.064008932945 OK ( 0.23 sec) Cr.inp -1048.280115347602 OK ( 0.25 sec) Cs.inp -7783.852858867027 OK ( 0.35 sec) Cu.inp -1660.947580362267 OK ( 0.42 sec) Dy.inp -12424.359254432440 OK ( 0.27 sec) Er.inp -13365.376348109767 OK ( 0.28 sec) Es.inp -28975.418149043609 OK ( 0.05 sec) Eu.inp -11038.900942216289 OK ( 0.29 sec) Fe.inp -1269.185907354050 OK ( 0.11 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344732 OK ( 0.24 sec) Fr.inp -24256.533496930653 OK ( 0.26 sec) Ga.inp -141.305136524844 OK ( 0.08 sec) Gd.inp -10382.687670791609 OK ( 0.16 sec) Ge.inp -2076.605271023549 OK ( 0.48 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084757 OK ( 0.21 sec) Hg.inp -18489.969415112217 OK ( 0.45 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656404 OK ( 0.28 sec) I.inp -6277.337937891349 OK ( 0.03 sec) In.inp -5742.002592064526 OK ( 0.30 sec) Ir.inp -16809.392853649344 OK ( 0.40 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503373 OK ( 0.10 sec) La.inp -8907.178393448079 OK ( 0.11 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558703 OK ( 0.17 sec) Lu.inp -13847.754838320006 OK ( 0.13 sec) Md.inp -32034.920390459134 OK ( 0.17 sec) Mg.inp -199.838235999813 OK ( 0.04 sec) Mn.inp -1148.426745992361 OK ( 0.25 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.52 sec) Nb.inp -3788.706944734604 OK ( 0.19 sec) Nd.inp -9285.360557295484 OK ( 0.50 sec) Ne.inp -128.741292431383 OK ( 0.39 sec) Ni.inp -1507.584369129007 OK ( 0.35 sec) N.inp -54.324392743876 OK ( 0.11 sec) No.inp -32781.062987846992 OK ( 0.11 sec) Np.inp -26324.227023421885 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.11 sec) Os.inp -16293.593739778864 OK ( 0.19 sec) Pa.inp -25009.637645804334 OK ( 0.23 sec) Pb.inp -19523.620036653618 OK ( 0.38 sec) Pd.inp -4937.941493761921 OK ( 0.39 sec) P.inp -341.025422074613 OK ( 0.66 sec) Pm.inp -9651.249736044914 OK ( 0.25 sec) Po.inp -20670.502303047539 OK ( 0.25 sec) Pr.inp -8895.969300207920 OK ( 0.23 sec) Pt.inp -16995.855824396454 OK ( 0.25 sec) Pu.inp -27028.459891878912 OK ( 0.47 sec) Ra.inp -14723.104398983774 OK ( 0.10 sec) Rb.inp -2936.319637163680 OK ( 0.45 sec) Re.inp -15779.783125021448 OK ( 0.17 sec) Rh.inp -4682.991529519682 OK ( 0.12 sec) Rn.inp -21819.776384259352 OK ( 0.50 sec) Ru.inp -4438.882360361499 OK ( 0.24 sec) Sb.inp -6310.230407621429 OK ( 0.20 sec) Sc.inp -758.665287388327 OK ( 0.18 sec) Se.inp -2401.120959563849 OK ( 0.28 sec) Si.inp -289.360567005379 OK ( 0.23 sec) S.inp -398.093297681921 OK ( 0.25 sec) Sm.inp -10038.122558654832 OK ( 0.42 sec) Sn.inp -6019.814831869669 OK ( 0.23 sec) Sr.inp -3129.388218546497 OK ( 0.19 sec) Ta.inp -14795.474901677388 OK ( 0.29 sec) Tb.inp -11229.649115708396 OK ( 0.18 sec) Tc.inp -4206.714144398876 OK ( 0.14 sec) Te.inp -6614.277191170429 OK ( 0.34 sec) Th.inp -24362.665311389985 OK ( 0.39 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 ( 0.72 sec) V.inp -941.660675122608 OK ( 0.09 sec) W.inp -15283.018032218426 OK ( 0.25 sec) Xe.inp -5307.534782330842 OK ( 0.16 sec) Yb.inp -13395.794054369188 OK ( 0.15 sec) Y.inp -3333.557345854172 OK ( 0.11 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697584 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-1 (67 of 238) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-periodic (78 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 7.37 sec) almo-no-deloc.inp -137.557304848837759 OK ( 6.29 sec) s-almo-no-deloc.inp -376.100811006942365 OK ( 15.34 sec) FH-chain.inp -98.108319996672378 OK ( 8.54 sec) ion-pair.inp -115.006279649268521 OK ( 35.15 sec) LiF.inp -127.539319485647070 OK ( 15.00 sec) zero-electron-frag.inp -98.728605260047331 OK ( 14.39 sec) matrix-iterate.inp -127.379124535900829 OK ( 13.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-2 (72 of 238) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-4 (79 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.83 sec) CH4-PBE0_TC.inp -7.94392207396073 OK ( 5.32 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 7.05 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 9.35 sec) CH4-PBE0_TC_LRC.inp -7.96099821194766 OK ( 6.91 sec) farming-1.inp - OK ( 10.02 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853580 OK ( 3.82 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 6.85 sec) wB97X-V.inp -1.11098988553660 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-4 (79 of 238) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw (80 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501118 OK ( 3.77 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 3.96 sec) H2O-coul-0.inp -76.02314790926960 OK ( 3.67 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 6.81 sec) CH3-trunc-auto.inp -39.13005531258012 OK ( 6.05 sec) CH3-trunc-1.inp -39.36116309763648 OK ( 7.19 sec) CH3-trunc-auto-md.inp -0.387264302008E+02 OK ( 10.65 sec) CH3-coul-0.inp -39.39910229689081 OK ( 7.17 sec) h2o-respa.inp -76.02310918725318 OK ( 20.45 sec) h2o-respa_restart.inp -76.02267217093657 OK ( 14.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-periodic (78 of 238) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-6 (81 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 2.07 sec) mol.inp -0.713831957463E+02 OK ( 18.95 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.65 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.81 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 1.09 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.95 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.00 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 3.53 sec) water_3_full.inp -12.8190719912 OK ( 2.02 sec) water_3_full_num.inp -12.8190719693 OK ( 2.38 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 5.50 sec) water_3_walls.inp -0.127764135533E+02 OK ( 5.43 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 5.68 sec) zwitt.inp -0.336338875788E+02 OK ( 8.02 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.55 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.90 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.76 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/SE/regtest (75 of 238) done in 125.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681316E+03 OK ( 7.95 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 8.40 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 7.74 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.89 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 8.41 sec) O2-UKS-NMR-6.inp 0.681850E+03 OK ( 9.21 sec) O2-UKS-NMR-7.inp 0.681072E+03 OK ( 8.57 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 8.75 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 7.79 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 8.44 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 8.21 sec) O2-UKS-NMR-12.inp 0.681016E+03 OK ( 8.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-uks-1 (77 of 238) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-1 (82 of 238) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-cdft (83 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-4 CO.inp -111.98853660284661 OK ( 2.54 sec) CO_xastpxfh.inp -92.34078808086251 OK ( 8.79 sec) CO_xastpxfh_locall.inp -92.76703520816152 OK ( 8.24 sec) CO_xastpxfh_150Ry.inp -92.84739365620317 OK ( 9.41 sec) CO_xastpxfh_pdos.inp -92.34078808086251 OK ( 13.13 sec) H2O_gpw.inp -17.10774257571098 OK ( 6.10 sec) Ne-BP.inp -128.04346037104079 OK ( 3.04 sec) H2O_gpw_full_gapw.inp -17.10774257571106 OK ( 6.37 sec) H2O_Onopaw.inp -17.10774257571109 OK ( 6.55 sec) H2O_allnopaw.inp -16.14000416611287 OK ( 13.04 sec) H2O_Hnopaw_pp.inp -14.67461511722616 OK ( 4.25 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.95 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.61 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.96 sec) H2O_Onopaw_gop.inp -17.10699808931049 OK ( 5.11 sec) Fe.inp -1169.32261586004256 OK ( 3.61 sec) H2O_constant_extpot_GAPW.inp -17.15693243216052 OK ( 4.51 sec) H2O_uniform_efield_GAPW.inp -17.15696477358613 OK ( 4.83 sec) O2_xas_beta_spin.inp -20.79715367779676 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-4 (74 of 238) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-2-2 (84 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.78 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.69 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549223 OK ( 0.75 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310711 OK ( 0.75 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672401 OK ( 0.86 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741809 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 1.15 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 1.08 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.97 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.72 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.99 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 1.08 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.94 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.98 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735481 OK ( 0.99 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 1.03 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.90 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 1.09 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.90 sec) UO2-switch2binary_restart-3.inp -77.372160495540086 OK ( 1.08 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 1.28 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737816 OK ( 1.84 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 2.22 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.00 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.83 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232794 OK ( 0.94 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309486 OK ( 1.48 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722132 OK ( 0.94 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.65 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.76 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 1.31 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.71 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.85 sec) UO2-2x2x2-cascade-1.inp -77.223324647988363 OK ( 3.13 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.81 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.97 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.82 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.76 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.86 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972952 OK ( 0.94 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232752 OK ( 0.80 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.86 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543715 OK ( 0.99 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.85 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915550 OK ( 0.84 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499331 OK ( 0.93 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070523 OK ( 0.87 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.72 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070594 OK ( 0.76 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853882 OK ( 1.08 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850812 OK ( 0.76 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854621 OK ( 0.91 sec) UO2-4x4x4-fixd.inp -619.588154772236294 OK ( 1.34 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.85 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.68 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.17 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-7-2 (76 of 238) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-1 (85 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940697 OK ( 6.03 sec) HeH-water-cdft-state-1.inp - OK ( 10.29 sec) HeH-water-cdft-state-2.inp - OK ( 8.79 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 3.39 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 4.62 sec) HeH-water-mixed-cdft-3.inp -2.564762048168848 OK ( 6.25 sec) HeH-water-mixed-cdft-4.inp -2.564762048091612 OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-cdft (83 of 238) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-1-1 (86 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 2.29 sec) H2O-gapw-all.inp -75.88129901176877 OK ( 2.26 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 2.46 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 2.63 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 3.34 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 2.65 sec) H2S-gapw.inp -11.26886317833734 OK ( 2.18 sec) HF_gapw_all_LB.inp -98.78814781394610 OK ( 2.31 sec) OF_gapw_all_lsd_LB.inp -174.10093735008661 OK ( 4.14 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.55 sec) He2-all.inp -5.00398521082518 OK ( 2.06 sec) He2-all-md.inp -5.02915069972335 OK ( 4.01 sec) H2O-gapw-gth-pvh.inp -17.16034506414226 OK ( 2.06 sec) H2O-gapw-all_noortho.inp -75.88145710711656 OK ( 2.61 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 2.32 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.53 sec) Be_GAPW.inp -14.78558413889481 OK ( 1.65 sec) Na_atom.inp -154.80563563671677 OK ( 6.99 sec) h2o_dist.inp -17.10541211310299 OK ( 2.93 sec) H2S-gapw-gop.inp -11.25667348915482 OK ( 4.19 sec) H2S-gapw-ot.inp -11.03318649903086 OK ( 3.98 sec) H2S-gapw-gop-ot.inp -11.25777225793722 OK ( 4.97 sec) xrd.inp - OK ( 2.45 sec) HF_gapw_TPSS.inp -100.48458714806171 OK ( 15.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw (80 of 238) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-4 (87 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725433898 OK ( 7.27 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 7.61 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 9.91 sec) Ar_mixed_cylindrical.inp -21.07447169544874 OK ( 9.98 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 4.45 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 4.03 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-1-1 (86 of 238) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pod (88 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 4.50 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.85 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.37 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 4.38 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.36 sec) no-gapw-1.inp 0.239535E+04 OK ( 8.16 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.74 sec) no-gapw-3.inp 0.135135E+05 OK ( 6.04 sec) no-gapw-4.inp 0.329470E+03 OK ( 7.47 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.23 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.47 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.58 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 8.20 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 8.66 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.15 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.06 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.16 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.20 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 7.21 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.37 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.90 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-6 (81 of 238) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-5 (89 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005035 OK ( 14.36 sec) H2_dist_0.9_pao.inp -1.153696829898623 OK ( 13.72 sec) H2_dist_1.2_pao.inp -1.105593015894108 OK ( 11.87 sec) H2_dist_0.9_GP.inp -1.153605590903113 OK ( 1.72 sec) H2_dist_0.9_NN.inp -1.153602373732929 OK ( 3.35 sec) H2_dist_0.9_LAZY.inp -1.153510619354051 OK ( 1.69 sec) H2_GP_pot_checkforces.inp - OK ( 4.66 sec) H2_GP_overlap_checkforces.inp - OK ( 4.43 sec) H2_GP_r12_checkforces.inp - OK ( 4.49 sec) H2_LAZY_checkforces.inp - OK ( 4.88 sec) H2_NN_r12_checkforces.inp - OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-4 (87 of 238) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-1 (90 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258496 OK ( 14.97 sec) ZrF2-PM6.inp -986.05934590956451 OK ( 6.02 sec) Hg_cat.inp -17.60873200000000 OK ( 0.60 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.14 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.29 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.14 sec) Fe2.inp -841.18110698087833 OK ( 1.16 sec) FeC.inp -545.05816363206452 OK ( 1.47 sec) FeH_1cat.inp -427.83088810217509 OK ( 1.11 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.81 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.89 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.09 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 14.09 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257905 OK ( 14.22 sec) CH3Cl2.inp -675.24590158166961 OK ( 3.91 sec) c2h5cl.inp -567.95662868872785 OK ( 21.61 sec) sio2.inp -655.26147156431898 OK ( 9.33 sec) stp1.inp -1789.84713338782581 OK ( 3.57 sec) stp2.inp -1866.80999960500640 OK ( 2.83 sec) stp3.inp -1830.57737362865873 OK ( 2.67 sec) stp4.inp -1855.59205973407916 OK ( 2.54 sec) stp6.inp -1789.84713338782581 OK ( 2.67 sec) scan_zn_1w_cp2k.inp -282.31129947389240 OK ( 4.27 sec) zn_1w_debug.inp -329.29454943594823 OK ( 16.94 sec) H2O-32.inp -10178.11028409530809 OK ( 2.44 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.99 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.87 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.89 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-2-2 (84 of 238) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-2 (91 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 7.74 sec) hellium-pbe-4A.inp -4.96152027219957 OK ( 13.62 sec) hellium-pbe-5A.inp -4.96149931110924 OK ( 12.19 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 12.03 sec) furane-pbe-4A.inp -80.83277822270709 OK ( 24.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pod (88 of 238) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-1 (92 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 3.05 sec) H2O-print.inp -17.13993164015303 OK ( 7.53 sec) H2O-OT-1.inp -17.13993288492830 OK ( 4.94 sec) H2O-OT-2.inp -17.13993271168265 OK ( 5.09 sec) H2O-OT-3.inp -17.14010565282614 OK ( 7.70 sec) H2O-OT-4.inp -17.13983663781183 OK ( 4.08 sec) H2O-OT-5.inp -17.14028119979585 OK ( 3.63 sec) H2O-OT-6.inp -17.14023441029537 OK ( 5.89 sec) H2-1.inp -0.81434928939886 OK ( 2.30 sec) H2-2.inp -0.80551808334119 OK ( 2.14 sec) H2-3.inp -0.81893458480537 OK ( 2.36 sec) Ar-14.inp -20.95260103651542 OK ( 1.39 sec) Ar-15.inp -20.94915328744440 OK ( 2.81 sec) Ar-16.inp -20.95260103651541 OK ( 1.37 sec) Ar-17.inp -20.94915310647808 OK ( 2.90 sec) Ar-18.inp -20.95260103651541 OK ( 1.50 sec) Ar-19.inp -20.94915329488925 OK ( 2.96 sec) Ar-20.inp -20.95260103651541 OK ( 1.26 sec) Ar-21.inp -20.94915329581157 OK ( 2.88 sec) H2O-7.inp -16.61131961071498 OK ( 2.97 sec) H2O-8.inp -16.81098264028681 OK ( 6.07 sec) H2O-9.inp -16.81101028499617 OK ( 5.42 sec) H2O-10.inp -16.81101154767017 OK ( 5.72 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 6.29 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 5.58 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 5.81 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 5.94 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 4.81 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 4.47 sec) H2O-bs_input.inp -17.13993294311398 OK ( 3.35 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 5.82 sec) H2O-broyden-2.inp -17.16049548049459 OK ( 6.32 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 7.64 sec) H2O-magnetic.inp 0.00000000 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-1 (82 of 238) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-4 (93 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 9.39 sec) JAC_us.inp -0.123302841454E+03 OK ( 9.09 sec) JAC_gen.inp -0.125331681881E+03 OK ( 9.87 sec) arginine.inp 0.109450724370E+00 OK ( 0.29 sec) arginine0.inp 0.115267385339E+00 OK ( 0.25 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.22 sec) water_reord.inp 0.183700943310E-02 OK ( 1.20 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.89 sec) liquid.inp -0.857747949868E+02 OK ( 1.53 sec) wat125.inp -0.201482786158E+01 OK ( 0.86 sec) wat125_Tanneal.inp 125.767 OK ( 0.88 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.75 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.74 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.54 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.69 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.32 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.94 sec) acn-2.inp - OK ( 1.44 sec) H2OFe-5_75-2.inp - OK ( 0.73 sec) I3.inp 0.130398739829E+02 OK ( 0.69 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-5 (89 of 238) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-4 (94 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-1 CO.inp -110.24233125204688 OK ( 1.89 sec) CO_xastphh.inp -100.25171072119215 OK ( 7.68 sec) CO_xastphh_r.inp -90.51322995242272 OK ( 7.03 sec) CO_xastpfh.inp -79.09997117400128 OK ( 7.52 sec) CH3SH_xastpfh_overlap.inp -430.51912534155122 OK ( 28.35 sec) CH3SH_xastpfh_list.inp -430.51907934798254 OK ( 14.72 sec) c8_pmix_gapw_all.inp -302.63376739633441 OK ( 5.34 sec) c8_pmix_gapw_all_xashh.inp -297.77088288747206 OK ( 16.25 sec) c8_broy_gapw_all.inp -303.76231051465948 OK ( 2.03 sec) c8_broy_gapw_all_xashh.inp -296.95066303781022 OK ( 20.66 sec) CO_xastpfh_gsot.inp -79.09997113686438 OK ( 11.15 sec) CO_xastpflex.inp -104.77564814885459 OK ( 8.25 sec) CO_xastpflex_c0.3l0.7.inp -96.35021225653405 OK ( 7.02 sec) CO_xastpflex_c0.3.inp -96.24333752602381 OK ( 6.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-1 (85 of 238) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-3 (95 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878441 OK ( 8.72 sec) CH3_GPW.inp -7.299545145780596 OK ( 15.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-3 (95 of 238) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sccs-2 (96 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549439 OK ( 12.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sccs-2 (96 of 238) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-3 (97 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336559 OK ( 6.65 sec) almo-guess.inp -137.653042893416284 OK ( 9.68 sec) almo-scf.inp -137.652214083887657 OK ( 9.78 sec) almo-d.inp -85.963944793510123 OK ( 21.87 sec) almo-fullx.inp -137.653899517584335 OK ( 6.61 sec) almo-fullx-then-scf.inp -137.653043387705964 OK ( 8.59 sec) almo-then-wannier.inp -137.653091046048360 OK ( 8.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-1 (92 of 238) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hole-funct (98 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.45 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.22 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106244 OK ( 0.94 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.82 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.07 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 1.50 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 0.91 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.32 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 1.90 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.28 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.20 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.09 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.64 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.61 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.22 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.64 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 0.96 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.33 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.69 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.55 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.64 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.70 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.76 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.86 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.24 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.55 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.54 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-4 (93 of 238) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/MC/regtest (99 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 5.91 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 5.59 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 5.72 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 7.33 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 4.56 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 5.83 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 5.97 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 5.53 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 6.32 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 7.36 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 5.83 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 5.94 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 5.76 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 5.64 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 13.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-1 (90 of 238) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-2 (100 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668897634 OK ( 7.61 sec) Al2O3.inp -202.455703790501502 OK ( 15.07 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 6.85 sec) Co_complex.inp -134.129933982469993 OK ( 11.20 sec) N3_rp_md.inp -270.165560049583178 OK ( 24.72 sec) N3_dp_md.inp -270.165693708854178 OK ( 23.59 sec) N3_rp_dp_md.inp -270.165612978419688 OK ( 24.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-4 (94 of 238) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-bs (101 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 6.24 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832473 OK ( 5.50 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 2.51 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 2.16 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 1.59 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605727737 OK ( 3.84 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.95 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835283 OK ( 5.77 sec) CH_GV09_1.0.inp -4.43307760726994 OK ( 8.61 sec) H2O_GV09_1.0.inp -13.36025091212361 OK ( 8.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hole-funct (98 of 238) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-filtermat (102 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.66 sec) MC_QS_restart.inp -51.34909000 OK ( 3.80 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.55 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.43 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.26 sec) canonical.inp 0.55333815 OK ( 0.15 sec) canonical_bias.inp 0.38566238 OK ( 0.36 sec) virial.inp -.723498E+03 OK ( 0.72 sec) hmc.inp -2.49775342 OK ( 8.72 sec) MC_QS_cluster.inp -123.50714373337354 OK ( 21.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/MC/regtest (99 of 238) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-4 (103 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 2.49 sec) N3-2.inp -29.65932125330428 OK ( 4.99 sec) N3-3.inp -29.49104040646034 OK ( 4.78 sec) N3-4.inp -29.21393266863259 OK ( 4.94 sec) N3-5.inp -29.50636857437352 OK ( 6.26 sec) N3-6.inp -29.47155900753378 OK ( 4.79 sec) N3-7.inp -29.34245996486466 OK ( 6.19 sec) N3-8.inp -27.49588880555275 OK ( 6.08 sec) N3-9.inp -29.51855534879009 OK ( 5.80 sec) N3-10.inp -29.76885496572858 OK ( 4.51 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 2.94 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 3.94 sec) H-1.inp -0.48747822927140 OK ( 1.44 sec) H-2.inp -0.48747588716604 OK ( 1.16 sec) H2O-1.inp -15.42239209734337 OK ( 3.50 sec) H2O.inp -17.16150637178080 OK ( 4.94 sec) H2O-dist-1.inp -34.28553811387586 OK ( 2.50 sec) H2O-dist-2.inp -34.28553811387586 OK ( 3.06 sec) H2O-dist-3.inp -34.28553811387586 OK ( 2.68 sec) H2O-dist-4.inp -34.28553811387586 OK ( 2.95 sec) H2O-dist-8.inp -33.47012389900129 OK ( 1.54 sec) H2_trip.inp -0.71619563505473 OK ( 1.94 sec) C-sic-1.inp -5.25260234791279 OK ( 3.01 sec) C-sic-2.inp -5.28420620593518 OK ( 2.31 sec) C_ot.inp -5.33746454516253 OK ( 1.90 sec) C_fermi.inp -5.34109284627945 OK ( 1.36 sec) Al_fermi.inp -8.17296838750618 OK ( 2.91 sec) H2O-plan-2.inp - OK ( 5.00 sec) H2O-plan-3.inp - OK ( 6.49 sec) H2O-broy.inp -15.92280592861541 OK ( 3.98 sec) H2O-dist-17.inp -33.47012389900128 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-2 (91 of 238) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-7 (104 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.81 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 2.23 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 1.65 sec) H2_curvy-1.inp -27.808687287777065 OK ( 2.32 sec) H2_curvy-2.inp -27.808687287777069 OK ( 4.27 sec) H2_curvy-3.inp -27.808687287777065 OK ( 2.58 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 3.94 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 7.45 sec) H2O-dft-ecube.inp -51.496123150108936 OK ( 8.42 sec) H2O-dipole.inp 0.48621123 OK ( 5.57 sec) H2O-restart-write.inp -51.496123150108950 OK ( 5.82 sec) H2O-restart-read.inp -51.496123419141611 OK ( 4.68 sec) H2O-restart-read-curvy.inp -51.496124074418262 OK ( 4.78 sec) H2O-curvy-prop.inp -17.163926787927863 OK ( 5.85 sec) H2O-dftb-tc2-1.inp -65.156509353902834 OK ( 2.38 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 2.34 sec) ch4_DIIS-TRS4.inp -7.995026750654150 OK ( 4.36 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 4.41 sec) C_TRS4.inp -5.308084213038351 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-3 (97 of 238) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-pol (105 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641278112 OK ( 6.66 sec) Si_bulk8-2.inp -31.297821641271355 OK ( 6.36 sec) Si_bulk8-3.inp -31.297821641272474 OK ( 6.18 sec) Si_bulk8-4.inp -31.297821641305212 OK ( 6.14 sec) Si_bulk8-5.inp -31.297821641190723 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-filtermat (102 of 238) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-6 (106 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396070 OK ( 7.18 sec) si8_broy_kry.inp -31.06534449817871 OK ( 3.78 sec) si8_broy_kry_r.inp -31.06537126804571 OK ( 6.91 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 5.41 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 5.89 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 3.41 sec) md-01.inp -0.116386167908E+01 OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-7 (104 of 238) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-1-2 (107 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833347545 OK ( 11.93 sec) cu2cl6_m3_std.inp -169.43148291777655 OK ( 11.44 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853470 OK ( 12.14 sec) cu2cl6_m3_clp6cud9.inp -183.76051966169325 OK ( 11.99 sec) o2.inp -31.67129696553262 OK ( 12.37 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-bs (101 of 238) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-2-1 (108 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743417 OK ( 4.67 sec) H2O-3.inp -23.374149178307547 OK ( 11.34 sec) N3-rp_colvar.inp -270.215634431175317 OK ( 24.43 sec) Periclase.inp -44.998481897029706 OK ( 5.24 sec) Periclase_2.inp -42.823082192964193 OK ( 10.60 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 4.32 sec) LM-KSDO.inp -5270.28169316253752 OK ( 12.94 sec) LM-KSDO-D.inp -5270.37710158086793 OK ( 14.66 sec) SiO2.inp -2190.75485569080229 OK ( 9.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-2 (100 of 238) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-vdw-corr-2 (109 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 6.03 sec) deca_cg.inp -0.710872118265617 OK ( 0.20 sec) deca_sc.inp -0.252779471272457 OK ( 0.19 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954797 OK ( 0.86 sec) nacl_sc.inp -160.303854183864075 OK ( 1.57 sec) quartz_cg.inp 0.110910625643E+02 OK ( 11.23 sec) quartz_sc.inp 0.110910625668E+02 OK ( 10.83 sec) flibe.inp -0.117512040363E+01 OK ( 0.17 sec) fli_small1.inp 1.310083443876858 OK ( 0.05 sec) fli_small2.inp -0.280532103030175 OK ( 0.05 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-pol (105 of 238) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sparsity (110 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 7.02 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 9.85 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209012 OK ( 9.48 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 3.46 sec) Ar_neumann.inp -21.07453252008566 OK ( 9.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-1-2 (107 of 238) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-2 (111 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.89 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 4.64 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.90 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 9.26 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.10 sec) c2h2_list-1.inp 0.287950E+03 OK ( 5.76 sec) no_list-1.inp 0.105739E+04 OK ( 7.20 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 13.08 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 12.55 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 6.32 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.63 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.75 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 10.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-4 (103 of 238) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-double-hybrid-2 (112 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587662 OK ( 3.76 sec) Ar-ref-2.inp -42.09263109461516 OK ( 4.27 sec) Ar-ref-3.inp -42.11488990470017 OK ( 8.09 sec) Ar-ref-4.inp -42.28547136845750 OK ( 10.03 sec) Ar-ref-5.inp -42.11488990470020 OK ( 5.68 sec) Ar-ref-6.inp -42.28547136845753 OK ( 6.13 sec) Ar-ref-7.inp -42.28547136845752 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sparsity (110 of 238) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest (113 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.34 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.14 sec) JAC_distr.inp -0.123353543684E+03 OK ( 10.48 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.75 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.66 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.57 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.34 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.05 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.48 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.18 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.14 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.23 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.23 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.60 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.33 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.77 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.57 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.48 sec) cubane_15.inp 0.1143720633 OK ( 1.02 sec) cubane_0.inp 0.1143720633 OK ( 1.02 sec) cf_genpot_debug.inp - OK ( 0.22 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.34 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.45 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.58 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.38 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.33 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.20 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.29 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-6 (106 of 238) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-1 (114 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.31 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.98 sec) dftd3_t6.inp -84.2986351038 OK ( 4.69 sec) dftd3_t7.inp -84.2986244998 OK ( 4.39 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.80 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.95 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.87 sec) dftd3_t11.inp -84.2986400085 OK ( 5.17 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.62 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.82 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.78 sec) argon01.inp -85.04629442522663 OK ( 1.89 sec) argon02.inp -85.20827670474664 OK ( 2.25 sec) argon03.inp -84.84223598446211 OK ( 2.86 sec) argon04.inp -84.50690854765953 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-vdw-corr-2 (109 of 238) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-dm (115 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456271 OK ( 16.15 sec) H2O_DSD-BLYP.inp -76.445481876244088 OK ( 16.22 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-double-hybrid-2 (112 of 238) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-md-extrap (116 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289287 OK ( 10.91 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 10.54 sec) CH3-BP-CAUCHY.inp -7.36936246289287 OK ( 9.51 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 9.55 sec) CH4-BP-MO_DIAG.inp -8.07859057522353 OK ( 8.37 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522353 OK ( 7.83 sec) CH4-BP-NONE.inp -8.07630758920041 OK ( 8.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-2 (111 of 238) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-double-hybrid-3 (117 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.75 sec) c2h4.inp -311.78373390456738 OK ( 0.89 sec) ch2o.inp -475.58698781898636 OK ( 1.01 sec) ch4.inp -180.05471494670985 OK ( 0.70 sec) ch4-restart.inp -180.05471494670982 OK ( 0.86 sec) h2o.inp -348.56201315272000 OK ( 0.90 sec) h2o_lsd.inp -348.56201315083570 OK ( 1.02 sec) h2op.inp -325.35457974557698 OK ( 1.14 sec) hcn.inp -346.49686119222855 OK ( 0.74 sec) hf.inp -499.98506659307861 OK ( 1.16 sec) nh4.inp -256.98965446201584 OK ( 0.81 sec) st.inp -2068.33296097919083 OK ( 1.36 sec) ch4-ot.inp -180.05385433112986 OK ( 1.29 sec) h2o_lsd-ot.inp -348.56201309940400 OK ( 9.08 sec) O-ROKS.inp -316.09951999999998 OK ( 0.55 sec) O2-ROKS.inp -641.56947944509807 OK ( 1.07 sec) NO2-ROKS.inp -746.41195758854099 OK ( 1.01 sec) hf_z.inp -499.28113628477752 OK ( 1.10 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.75 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.85 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.87 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.95 sec) hcn_pm6.inp -314.52868313880805 OK ( 1.08 sec) md.inp -233.396761017515928 OK ( 2.81 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.98 sec) hcl.inp -279.22122951626682 OK ( 7.39 sec) hcl_ot.inp -279.22471953348958 OK ( 20.20 sec) hcl_z.inp -279.21403016786417 OK ( 7.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-2-1 (108 of 238) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-2-3 (118 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041156 OK ( 1.95 sec) H2-big-2.inp -27.808422055528265 OK ( 1.99 sec) H2-big-3.inp -27.808586398678855 OK ( 1.64 sec) H2-big-4.inp -27.808505168773870 OK ( 1.93 sec) H2-big-5.inp -18.233645147453650 OK ( 1.08 sec) H2-big-6.inp -18.233645147453650 OK ( 0.96 sec) H2-big-7.inp -27.808422055041159 OK ( 2.95 sec) H2-big-8.inp -27.808422055041156 OK ( 2.48 sec) H2-big-9.inp -27.808395635731479 OK ( 1.78 sec) H2-big-10.inp -27.861568592751038 OK ( 4.47 sec) H2-big-11.inp -27.861590473709001 OK ( 7.53 sec) H2-big-12.inp -27.808422055041156 OK ( 1.86 sec) H2O-32-se-ls-2.inp -91.844809918084721 OK ( 2.58 sec) H2-big-nimages.inp -27.808422055041149 OK ( 1.87 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 2.11 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 3.32 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-1 (114 of 238) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-2-2 (119 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568757 OK ( 13.06 sec) CH3_B2PLYP_allelec.inp -39.776989558289095 OK ( 19.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-double-hybrid-3 (117 of 238) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-epr-1 (120 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524890 OK ( 15.09 sec) CH3-BP-NONE_DM.inp -7.36784986949250 OK ( 13.25 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 13.48 sec) CH4-BP-NONE_DM.inp -8.07630758920060 OK ( 11.08 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 11.92 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824592 OK ( 5.97 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-dm (115 of 238) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-4 (121 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134797 OK ( 33.55 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041277 OK ( 16.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ps-implicit-2-3 (118 of 238) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-3 (122 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288449 OK ( 3.25 sec) extrap-2.inp -34.29743973262727 OK ( 3.57 sec) extrap-3.inp -34.29743973259222 OK ( 4.51 sec) extrap-4.inp -23.96820372058742 OK ( 3.21 sec) extrap-5.inp -34.29743973259222 OK ( 4.86 sec) extrap-6.inp -34.29743996643140 OK ( 3.29 sec) extrap-7.inp -24.76644638274711 OK ( 3.81 sec) extrap-8.inp -34.29743818524955 OK ( 3.09 sec) extrap-9.inp -34.29743969070996 OK ( 3.47 sec) extrap-10.inp -34.29743973259222 OK ( 4.99 sec) extrap-1-far.inp -34.03789137521022 OK ( 3.49 sec) extrap-2-far.inp -34.03789135561566 OK ( 3.28 sec) extrap-3-far.inp -34.03789135566730 OK ( 4.48 sec) extrap-4-far.inp -34.03789135566571 OK ( 3.20 sec) extrap-5-far.inp -34.03789135566728 OK ( 4.31 sec) extrap-6-far.inp -34.03789123925033 OK ( 2.84 sec) extrap-7-far.inp -34.03789133026788 OK ( 3.28 sec) extrap-8-far.inp -34.03789135566646 OK ( 2.95 sec) extrap-9-far.inp -34.03789156693590 OK ( 3.48 sec) extrap-10-far.inp -34.03789135566730 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-md-extrap (116 of 238) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rma (123 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.66 sec) c2h4.inp -311.78373390456738 OK ( 0.80 sec) ch2o.inp -475.58698781898789 OK ( 0.90 sec) ch4.inp -180.05471494670985 OK ( 0.71 sec) ch4-restart.inp -180.05471494670982 OK ( 0.81 sec) h2o.inp -348.56201315272023 OK ( 1.10 sec) h2o_lsd.inp -348.56201315083575 OK ( 1.02 sec) h2op.inp -325.35457974557698 OK ( 1.03 sec) hcn.inp -346.49686119222855 OK ( 0.78 sec) hf.inp -499.98506659307861 OK ( 0.85 sec) nh4.inp -256.98965446201578 OK ( 0.93 sec) st.inp -2068.33296093804893 OK ( 1.39 sec) ch4-ot.inp -180.05385433112986 OK ( 1.39 sec) h2o_lsd-ot.inp -348.56201309940406 OK ( 8.64 sec) O-ROKS.inp -316.09951999999998 OK ( 0.63 sec) O2-ROKS.inp -641.56947944509807 OK ( 1.05 sec) NO2-ROKS.inp -746.41195754911803 OK ( 0.97 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.77 sec) h2op_2.inp -329.25843415260698 OK ( 2.21 sec) h2po4.inp -2630.34613336725397 OK ( 6.01 sec) geom.inp -5484.98115383712684 OK ( 9.61 sec) b2h6_pm6.inp -191.26932146375526 OK ( 1.04 sec) ch2o_pm6.inp -440.23051289700788 OK ( 1.06 sec) hcn_pm6.inp -314.52868313880833 OK ( 1.04 sec) H2O-MNDOD.inp -351.41062850631937 OK ( 1.26 sec) hcl.inp -277.98253318495534 OK ( 0.96 sec) brcl.inp -421.70439235613463 OK ( 0.83 sec) sih_x.inp -96.26092844300443 OK ( 0.73 sec) sih_y.inp -96.26092844300443 OK ( 0.71 sec) tio.inp -349.24954119989445 OK ( 1.22 sec) tio_noheader.inp -349.24954119989445 OK ( 1.13 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.81 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.82 sec) h2o_gks.inp -312.50238362395936 OK ( 0.67 sec) h2o_gks_p.inp -312.50255232278573 OK ( 2.51 sec) h2o_gks_e.inp -312.28506268669770 OK ( 1.75 sec) ice-ewald-mol.inp -2502.02061965270241 OK ( 0.87 sec) ice-ewald-nomol.inp -2502.02061965270104 OK ( 0.90 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.79 sec) dimer_atprop.inp -697.08211512091373 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest (113 of 238) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-3 (124 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 10.66 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 12.22 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 13.21 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 10.70 sec) H2Om.inp -75.90112324269242 OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-epr-1 (120 of 238) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-excl-R (125 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 7.97 sec) H2O-meta.inp -17.16168353864567 OK ( 7.31 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 4.70 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 2.71 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 5.48 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 5.29 sec) H2O-tpss.inp -34.47564039699694 OK ( 3.47 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 3.23 sec) farming.inp - OK ( 3.79 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 7.14 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 5.15 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-2-2 (119 of 238) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-3 (126 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.10 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.23 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.13 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.39 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.15 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.25 sec) al2o3.inp -0.281494799779E+03 OK ( 1.14 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.92 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 ( 0.23 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.33 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.29 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.19 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.20 sec) cu_eam_3.inp -0.089118611086518 OK ( 1.92 sec) NaCl.inp -0.754271873807E+02 OK ( 0.99 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.79 sec) water_2_TS.inp -0.0007023080 OK ( 2.13 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.49 sec) argon.inp -0.0001787063 OK ( 1.47 sec) 2d_pot.inp -0.3565450054 OK ( 0.09 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.30 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.38 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.43 sec) agpt.inp -0.292077327941E+01 OK ( 0.65 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.15 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.05 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-3 (122 of 238) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-excl-G (127 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223435 OK ( 7.35 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 3.60 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312671 OK ( 4.04 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702192 OK ( 9.47 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245473200 OK ( 4.70 sec) Li-hybrid-MCY3.inp -7.46323602712951 OK ( 12.79 sec) Ne-hybrid-MCY3.inp -128.86159937477450 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-3 (124 of 238) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-2 (128 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.563908850166179 OK ( 2.29 sec) H2O-32-dftb-ls-2.inp -32.563908850166172 OK ( 2.17 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 7.30 sec) H2O-OT-ASPC-1_clusters.inp -17.13993294716182 OK ( 7.99 sec) H2-big-nimages.inp -27.808422055041159 OK ( 2.09 sec) H2-big-nimages_clusters.inp -27.808422055041163 OK ( 1.99 sec) H2O_grad_gpw.inp -17.082584774647493 OK ( 23.65 sec) OH-H2O-bsse.inp -0.112213 OK ( 21.91 sec) H2O-6.inp -17.14603641576939 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rma (123 of 238) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lrigpw (129 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.58 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.96 sec) nh3-meta-ref.inp - OK ( 0.26 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.05 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.31 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.31 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.17 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.27 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.21 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.33 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.61 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.67 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.56 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.70 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.78 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.61 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.19 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.17 sec) loop.inp -0.110975214201E+01 OK ( 0.35 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.25 sec) cyhex.inp 0.334467445119E-01 OK ( 0.27 sec) cycbut.inp 0.146699955633E+00 OK ( 0.28 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.57 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.67 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.70 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.68 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 ( 0.16 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.19 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.15 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.66 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 ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.21 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.14 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.69 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.61 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.04 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.27 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.21 sec) nh3-meta-walks_2r.inp 0.146633526481E-01 OK ( 1.04 sec) H2O-meta-combine.inp 0.103330417345E-02 OK ( 0.65 sec) lewis.inp -25.423499443424973 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-4 (121 of 238) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lrigpw-2 (130 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135155 OK ( 1.72 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 1.73 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 2.05 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 3.02 sec) C4H10-qmmm-gauss-4.inp -14.20640099629950 OK ( 2.83 sec) C4H10-qmmm-gauss-5.inp -14.20640099629948 OK ( 3.29 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 2.65 sec) C4H10-qmmm-gauss-7.inp -14.93841856898774 OK ( 2.97 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 1.88 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 1.94 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 2.79 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 3.21 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 2.98 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 2.74 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 2.17 sec) constr.inp -28.2314151412 OK ( 5.12 sec) C4H10-qmmm-gauss-12.inp -14.20640099629963 OK ( 2.75 sec) constr_hb_mm.inp -30.72831524242599 OK ( 4.44 sec) constr_hb_qm.inp -30.55019251857210 OK ( 4.90 sec) water_3_dist.inp -0.171314409831E+02 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-3 (126 of 238) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-3 (131 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.18 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.17 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.21 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-excl-R (125 of 238) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-3 (132 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285996 OK ( 5.07 sec) H2_tz2p_lri_diag.inp -1.05776908392244 OK ( 2.63 sec) H2_tz2p_lri_ot.inp -1.10263848158354 OK ( 2.78 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.37 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.13 sec) O2_debug_ints.inp - OK ( 2.87 sec) H2O_lri_stress.inp -17.14960221353667 OK ( 4.38 sec) H2O_lri_inv_autoselect.inp -17.14529622380629 OK ( 2.36 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 2.54 sec) H2O_lri_molopt.inp -17.16069077948054 OK ( 6.80 sec) H2O_lri_ppl.inp 0.00096169 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lrigpw (129 of 238) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gw-cubic (133 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600784106454 OK ( 6.84 sec) 2H2O_dpa_2.inp -34.38595940243231 OK ( 6.63 sec) 2H2O_dpa_3.inp -34.38555821725622 OK ( 7.09 sec) 2H2O_dpa_4.inp -34.32111632359214 OK ( 6.63 sec) 2H2O_dpa_5.inp -34.38555822261334 OK ( 11.09 sec) 2H2O_dpa_6.inp -34.32111661432029 OK ( 10.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lrigpw-2 (130 of 238) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-double-hybrid-1 (134 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.23 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 ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 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 ( 4.46 sec) Ru.inp -15.9518066199 OK ( 1.87 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 3.14 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.08 sec) atom_3.inp -0.462506882641 OK ( 0.09 sec) atom_4.inp -0.146531730136 OK ( 0.08 sec) atom_5.inp -0.462506882641 OK ( 0.08 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046115 OK ( 0.22 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0628247489 OK ( 0.16 sec) slater_7.inp -2.8616551247 OK ( 0.52 sec) slater_8.inp -0.1875976021 OK ( 0.04 sec) slater_9.inp -525.7615443522 OK ( 0.22 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751371 OK ( 2.31 sec) C.inp -37.799871796427 OK ( 0.21 sec) C_ADMM.inp -37.758721798834 OK ( 0.13 sec) C_tpss.inp -37.801438870459 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-2 (128 of 238) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-4 (135 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.16 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.20 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-excl-G (127 of 238) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-3 (136 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212702102268 OK ( 13.39 sec) H2O_B2PLYP.inp -76.418606876210660 OK ( 17.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-double-hybrid-1 (134 of 238) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-6-4 (137 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 7.54 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522353 OK ( 8.03 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 7.96 sec) CH4-BP-CAUCHY.inp -8.07859057522353 OK ( 8.48 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105475 OK ( 8.01 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.63 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003342102 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-3 (131 of 238) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/LIBTEST (138 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463676 OK ( 10.96 sec) H2O_ADMM_MP2.inp -17.275288074994908 OK ( 25.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-4 (135 of 238) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-5-vib (139 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.24 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 2.91 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 3.08 sec) HeH-mixed-cdft-1.inp 509.054275707875 OK ( 1.25 sec) HeH-mixed-cdft-2.inp 509.054275707874 OK ( 1.20 sec) HeH-mixed-cdft-3.inp 544.950180204014 OK ( 1.11 sec) HeH-mixed-cdft-11.inp 616.641603573382 OK ( 1.15 sec) HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 1.41 sec) HeH-mixed-cdft-5.inp -2.432588089626467 OK ( 1.45 sec) HeH-mixed-cdft-6.inp -2.438344396867021 OK ( 3.03 sec) HeH-mixed-cdft-7.inp -2.438344396867024 OK ( 2.70 sec) HeH-mixed-cdft-12.inp -2.84548287253429 OK ( 1.31 sec) HeH-mixed-cdft-8.inp 509.054275707875 OK ( 1.29 sec) HeH-mixed-cdft-9.inp -2.432588089626467 OK ( 1.63 sec) HeH-mixed-cdft-10.inp -2.438344396867007 OK ( 3.48 sec) HeH-mixed-cdft-13.inp -2.84548287253429 OK ( 1.37 sec) HeH-mixed-cdft-14.inp -2.432588089626467 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-3 (132 of 238) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-stress (140 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664212 OK ( 1.89 sec) c8_broy.inp -43.77621008751471 OK ( 1.97 sec) c8_broy_gop.inp -44.22132785405819 OK ( 3.39 sec) c8_broy_gapw.inp -41.31719460954831 OK ( 2.45 sec) c8_broy_gapw_gop.inp -41.82739236902298 OK ( 4.14 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 8.28 sec) c8_broy_elpa.inp -43.77621008751539 OK ( 2.12 sec) Ne_GAPW_nlcc_md.inp -70.17028025545555 OK ( 6.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-6-4 (137 of 238) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-1 (141 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 13.01 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 28.63 sec) G0W0_OH_PBE.inp 11.65 OK ( 15.36 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 14.04 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 7.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gw-cubic (133 of 238) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-4 (142 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.62 sec) wat_freq_norot.inp 1736.710173 OK ( 0.58 sec) wat_freq_freeze.inp -37.593284 OK ( 0.54 sec) wat_mode_sel.inp 3370.329819 OK ( 0.67 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.61 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.30 sec) N3dye_geoopt.inp 0.5616272352 OK ( 9.32 sec) N3dye_vib_bfgs.inp 1503.834621 OK ( 2.29 sec) N3dye_vib_bfgs2.inp 1721.151814 OK ( 1.22 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.25 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.18 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.66 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.15 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-5-vib (139 of 238) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-2 (143 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220680E+00 OK ( 15.24 sec) ch3.inp 2.83902802E+01 OK ( 6.90 sec) ch4-admm.inp -7.10696622E+00 OK ( 10.88 sec) h2o.inp 1.26297507E+01 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hfx-stress (140 of 238) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-3 (144 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.07 sec) c_27_CdSb.inp - OK ( 0.09 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.10 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.07 sec) c_27_Cu3Sb.inp - OK ( 0.11 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.08 sec) c_27_Fe2C.inp - OK ( 0.08 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.08 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.07 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.05 sec) c_27_KCNS.inp - OK ( 0.10 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.08 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.09 sec) c_27_Sb2O3.inp - OK ( 0.06 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.06 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.08 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 ( 0.06 sec) c_28_arsenic.inp - OK ( 0.06 sec) c_28_bPo.inp - OK ( 0.09 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.07 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.06 sec) c_28_NiSSb.inp - OK ( 0.10 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.16 sec) c_29_SC16.inp - OK ( 0.11 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.06 sec) c_2_Cf.inp - OK ( 0.05 sec) c_2_P2I4.inp - OK ( 0.09 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.08 sec) c_31_Cu5Zn8.inp - OK ( 0.11 sec) c_31_Fe4C.inp - OK ( 0.08 sec) c_31_MgAgAs.inp - OK ( 0.12 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.08 sec) c_31_sulvanite.inp - OK ( 0.10 sec) c_31_zincblende.inp - OK ( 0.09 sec) c_32_Ag2O.inp - OK ( 0.10 sec) c_32_aPo.inp - OK ( 0.12 sec) c_32_aReO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-3 (136 of 238) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-5 (145 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289288 OK ( 10.71 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289288 OK ( 10.36 sec) CH3-BP-NONE.inp -7.36784986949250 OK ( 10.53 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 10.46 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 13.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-admm-1 (141 of 238) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-laplace-mp2 (146 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-3 CO.inp -113.27555193628855 OK ( 3.42 sec) CO_xastpxhh.inp -103.60211898341139 OK ( 10.78 sec) CO_xastpval.inp -113.27555193676102 OK ( 2.66 sec) CO_xastpxhh_loclist.inp -89.94440214380745 OK ( 6.37 sec) CO_xes_core1homo0.inp -112.77416154443696 OK ( 4.64 sec) CO_xes_core0.5.inp -103.51266887220291 OK ( 10.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-3 (144 of 238) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-1 (147 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781801 OK ( 13.78 sec) RI_laplace_MP2_CH3.inp -7.261684323126696 OK ( 19.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-laplace-mp2 (146 of 238) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rpa-cubic-scaling (148 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/LIBTEST test_01.inp - OK ( 4.00 sec) test_02.inp - OK ( 0.69 sec) test_pw.inp - OK ( 0.20 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 2.80 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.09 sec) test_cp_fm_gemm_02.inp - OK ( 0.10 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 3.60 sec) dbcsr_multistack.inp - OK ( 1.00 sec) dbcsr_types.inp - OK ( 2.75 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 9.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 9.66 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 5.24 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 3.46 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 5.29 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 8.02 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 8.09 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 7.47 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 7.45 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 7.69 sec) dbcsr_io_1.inp - OK ( 0.04 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.52 sec) test_eri_mme_accuracy.inp - OK ( 0.87 sec) test_eri_mme_performance.inp - OK ( 2.02 sec) test_minimax.inp - OK ( 0.91 sec) test_shg_integrals_01.inp - OK ( 1.14 sec) test_shg_integrals_02.inp - OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/LIBTEST (138 of 238) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-4-3 (149 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.16 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.09 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.08 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.09 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.11 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.07 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.08 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.07 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.10 sec) c_24_hcpA3.inp - OK ( 0.08 sec) c_24_idealo.inp - OK ( 0.09 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.07 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.08 sec) c_24_tridymite.inp - OK ( 0.09 sec) c_24_W2B5.inp - OK ( 0.08 sec) c_25_AgAuSe.inp - OK ( 0.09 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.06 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.06 sec) c_27_C3Cr7.inp - OK ( 0.10 sec) c_27_CaCl2.inp - OK ( 0.06 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-2 (143 of 238) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-2 (150 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.18 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.14 sec) c_32_Ca7Ge.inp - OK ( 0.26 sec) c_32_causterite.inp - OK ( 0.16 sec) c_32_cferrite.inp - OK ( 0.53 sec) c_32_Cr23C6.inp - OK ( 0.41 sec) c_32_Cr3Si.inp - OK ( 0.11 sec) c_32_CsCl.inp - OK ( 0.07 sec) c_32_Cu2Mg.inp - OK ( 0.14 sec) c_32_Cu3Au.inp - OK ( 0.12 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.23 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.14 sec) c_32_fluorite.inp - OK ( 0.20 sec) c_32_Ga4Ni3.inp - OK ( 0.15 sec) c_32_hausterite.inp - OK ( 0.19 sec) c_32_Heusler.inp - OK ( 0.29 sec) c_32_hferrite16.inp - OK ( 0.18 sec) c_32_hferrite54.inp - OK ( 0.17 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.24 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.20 sec) c_32_Si46.inp - OK ( 0.14 sec) c_32_spinel.inp - OK ( 0.19 sec) c_32_UB12.inp - OK ( 0.18 sec) c_3_Te.inp - OK ( 0.09 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.07 sec) c_5_AlCl3.inp - OK ( 0.11 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.08 sec) c_5_AsGa.inp - OK ( 0.09 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.06 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.05 sec) c_5_CeNiC2.inp - OK ( 0.09 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.13 sec) c_5_GeS2.inp - OK ( 0.11 sec) c_5_HgBr2.inp - OK ( 0.06 sec) c_5_KClO3.inp - OK ( 0.09 sec) c_5_NiTi.inp - OK ( 0.08 sec) c_5_O2.inp - OK ( 0.07 sec) c_5_P84.inp - OK ( 0.16 sec) c_5_PdSn2.inp - OK ( 0.09 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.08 sec) c_7_PdAl.inp - OK ( 0.10 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-4 (142 of 238) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-3 (151 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.56 sec) HeH-cdft-newton-fd1.inp -2.432124885809291 OK ( 6.26 sec) HeH-cdft-md-newton-1-1.inp -2.438122049269226 OK ( 3.68 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478590 OK ( 4.64 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477906 OK ( 5.07 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301728 OK ( 4.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-4-3 (149 of 238) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-diag (152 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155128 OK ( 10.01 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154023 OK ( 10.18 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458467 OK ( 9.66 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990802 OK ( 5.50 sec) Cubic_RPA_CH3.inp -7.415768771743406 OK ( 14.57 sec) Cubic_RPA_check_PAOs.inp -17.148445862047375 OK ( 14.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rpa-cubic-scaling (148 of 238) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rtp-2 (153 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.06 sec) c_10_Al3Ni2.inp - OK ( 0.06 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.10 sec) c_10_bB.inp - OK ( 0.26 sec) c_10_Bi2Te3.inp - OK ( 0.07 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.06 sec) c_10_H3Ho.inp - OK ( 0.09 sec) c_10_hgraphite.inp - OK ( 0.05 sec) c_10_LiNbO3.inp - OK ( 0.11 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.07 sec) c_10_WC.inp - OK ( 0.06 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.09 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.11 sec) c_14_keatite.inp - OK ( 0.13 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.06 sec) c_15_chalcopyrite.inp - OK ( 0.08 sec) c_15_PZT.inp - OK ( 0.10 sec) c_15_stannite.inp - OK ( 0.09 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.09 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.08 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.06 sec) c_17_B50.inp - OK ( 0.15 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.07 sec) c_17_bSn.inp - OK ( 0.05 sec) c_17_bU.inp - OK ( 0.07 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.08 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.10 sec) c_17_NbP.inp - OK ( 0.08 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-1 (147 of 238) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-6-3 (154 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.09 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.05 sec) c_8_Ni3S2.inp - OK ( 0.07 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.07 sec) G_C1.inp - OK ( 0.07 sec) G_C2h.inp - OK ( 0.04 sec) G_C2.inp - OK ( 0.05 sec) G_C2v.inp - OK ( 0.04 sec) G_C3h.inp - OK ( 0.05 sec) G_C3.inp - OK ( 0.06 sec) G_C3v.inp - OK ( 0.10 sec) G_C4h.inp - OK ( 0.04 sec) G_C4.inp - OK ( 0.09 sec) G_C4v.inp - OK ( 0.05 sec) G_C5h.inp - OK ( 0.09 sec) G_C5.inp - OK ( 0.07 sec) G_C5v.inp - OK ( 0.07 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.10 sec) G_C6v.inp - OK ( 0.05 sec) G_C7h.inp - OK ( 0.04 sec) G_C7.inp - OK ( 0.05 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.05 sec) G_C8v.inp - OK ( 0.05 sec) G_Ci.inp - OK ( 0.08 sec) G_Cinfv.inp - OK ( 0.08 sec) G_Cs.inp - OK ( 0.09 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.04 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.04 sec) G_D3.inp - OK ( 0.04 sec) G_D4d.inp - OK ( 0.08 sec) G_D4h.inp - OK ( 0.07 sec) G_D4.inp - OK ( 0.04 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.09 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.04 sec) G_D6h.inp - OK ( 0.04 sec) G_D6.inp - OK ( 0.04 sec) G_D7d.inp - OK ( 0.03 sec) G_D7h.inp - OK ( 0.03 sec) G_D7.inp - OK ( 0.04 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.04 sec) G_Dinfh.inp - OK ( 0.05 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.04 sec) G_Oh.inp - OK ( 0.05 sec) G_O.inp - OK ( 0.05 sec) G_S4.inp - OK ( 0.03 sec) G_S6.inp - OK ( 0.09 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.04 sec) G_T.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sym-5 (145 of 238) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-15 (155 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.83 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.16 sec) H+.inp 0.016349647995117 OK ( 0.85 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.69 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896628 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632425 OK ( 0.12 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.08 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.03 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.03 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.02 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.08 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.04 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.48 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.76 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.13 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 1.37 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.51 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.39 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.27 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105015 OK ( 1.82 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.14 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.03 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-3 (151 of 238) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-2 (156 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.40 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.41 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.40 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.78 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 2.09 sec) ethene.inp 0.300193181240E-02 OK ( 0.84 sec) butane.inp 0.465913117368E-01 OK ( 1.62 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.59 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.27 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.74 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.26 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.17 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.17 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.17 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.17 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.10 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.22 sec) h2po4.inp -0.793833783008E+01 OK ( 0.87 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.71 sec) multi_frag.inp -0.417322869047E+01 OK ( 2.90 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.36 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.15 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.11 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-2019-07-19_19-18-01/tests/Fist/regtest-1-2 (150 of 238) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-2 (157 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148538183 OK ( 3.88 sec) si8_lsd_broy_wc_list.inp 992.1692767194 OK ( 4.19 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503662 OK ( 3.76 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.28 sec) c8_kerker.inp -44.11857062837855 OK ( 1.59 sec) c8_pmix.inp -43.56688833744325 OK ( 1.67 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-6-3 (154 of 238) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-4-2 (158 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.27 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.23 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.25 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.25 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.27 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.29 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.28 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.33 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452886E-02 OK ( 4.55 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 4.56 sec) mtd_test0_cuthill.inp -0.876148635010E-02 OK ( 4.94 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 4.75 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-15 (155 of 238) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/DFTB/regtest-nonscc (159 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581146 OK ( 4.17 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728370 OK ( 6.45 sec) CH3-hybrid-handh-lsd.inp -39.50416074421436 OK ( 5.51 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535631 OK ( 6.05 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303287 OK ( 6.62 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 3.99 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-2 (156 of 238) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-2 (160 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.30 sec) HeH-cdft-newton-fd1backward.inp -2.80098998842096 OK ( 2.10 sec) HeH-cdft-newton-fd2.inp -2.71319717129046 OK ( 2.64 sec) HeH-cdft-newton-fd1central.inp -2.76357447698511 OK ( 2.64 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852243607538 OK ( 5.42 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516494 OK ( 1.69 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811922911 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-4-2 (158 of 238) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-4 (161 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.95 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.12 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.02 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.81 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.89 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.79 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.98 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.70 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.83 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.13 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 4.29 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 3.68 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 3.99 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 3.03 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701465630 OK ( 10.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rtp-2 (153 of 238) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-5 (162 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846813 OK ( 4.94 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 4.06 sec) He2-cdft-diag-2.inp -4.526329530761161 OK ( 3.96 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 3.48 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 3.20 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 3.35 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 3.24 sec) He2-mixed-cdft-diag-6.inp 34.273313989930 OK ( 3.46 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 3.42 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113011652 OK ( 3.77 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418161724 OK ( 3.63 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790039426 OK ( 4.00 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520209 OK ( 11.76 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492503 OK ( 11.30 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075422130 OK ( 14.04 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176319 OK ( 13.06 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401426 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-diag (152 of 238) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-shell-pol (163 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 1.82 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 3.31 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.43 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.11 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 13.85 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 10.40 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 10.86 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 2.02 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.59 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.44 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.95 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.63 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.93 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 1.84 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 2.01 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-2 (157 of 238) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-stress (164 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.77 sec) ch2o-2.inp -5.82159061359820 OK ( 1.53 sec) ch2o-3.inp -5.81373413468792 OK ( 1.59 sec) ch2o-r.inp -5.81373413468792 OK ( 1.36 sec) h2-1.inp -0.70875565358819 OK ( 0.34 sec) h2-2.inp -0.70875565358819 OK ( 0.42 sec) h2-3.inp -0.70875565358819 OK ( 0.35 sec) h2-4.inp -0.71042952969308 OK ( 0.41 sec) h2o-32_1.inp -131.08636939008775 OK ( 1.59 sec) h2o-32_2.inp -131.07999691054360 OK ( 1.63 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.87 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.60 sec) MoS.inp -2.99616182900092 OK ( 1.24 sec) n2.inp -4.86560729572791 OK ( 2.60 sec) s2.inp -4.83731808711857 OK ( 1.18 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.91 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.23 sec) h2o-32_atprop.inp -131.08636939008784 OK ( 1.56 sec) co2_1.inp -8.55586246566686 OK ( 0.84 sec) co2_2.inp -8.55586246566686 OK ( 1.11 sec) co2_3.inp -8.55586246566686 OK ( 0.94 sec) si_kp1.inp -10.06358203475392 OK ( 0.73 sec) si_kp2.inp - OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/DFTB/regtest-nonscc (159 of 238) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hirshfeld (165 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429749285 OK ( 9.37 sec) input_shell.inp -178.836492433318398 OK ( 9.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-shell-pol (163 of 238) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-image (166 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 4.86 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 5.16 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.33 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 9.80 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 9.60 sec) o2-gapw-uks-4.inp 0.766167E+03 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-5 (162 of 238) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-4 (167 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-4 4ring1.inp -596.99320482274823 OK ( 5.75 sec) 4ring2.inp -596.99253718306954 OK ( 5.66 sec) 5ring1.inp -747.21035426293827 OK ( 5.47 sec) 5ring2.inp -747.21035426293929 OK ( 4.63 sec) 5ring3.inp -747.20965558443186 OK ( 4.79 sec) 6ring1.inp -896.90110401255595 OK ( 4.70 sec) 6ring2.inp -896.90118006226942 OK ( 4.83 sec) 6ring3.inp -896.90058084917530 OK ( 4.83 sec) 6ring4.inp -896.90057395763574 OK ( 4.66 sec) 6ring5.inp -896.90289435746899 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-4 (161 of 238) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-meta (168 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.20 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.86 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.83 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.56 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.62 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.53 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.69 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.68 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.82 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.69 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.96 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.59 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.62 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.86 sec) water_IPBV.inp -0.774426618721E+01 OK ( 1.02 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.91 sec) sod.inp 0.119421504330E+02 OK ( 0.30 sec) sod2.inp 0.119421504330E+02 OK ( 0.36 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.19 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.31 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.95 sec) H2O-ST_debug.inp 0.0000019779 OK ( 3.00 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 1.15 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 1.24 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.46 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.85 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-2 (160 of 238) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-2 (169 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.87 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.99 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.97 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 9.90 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-stress (164 of 238) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-refine-2 (170 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260906 OK ( 2.26 sec) 2gly_IT-NEB-CV.inp -1.78745287521951 OK ( 1.93 sec) 2gly_IT-NEB-CV-res.inp -1.79824935432443 OK ( 0.81 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294971791 OK ( 4.64 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84500695802041 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-4 (167 of 238) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-2-1 (171 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 3.87 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 4.21 sec) Cu-H2-qmmm-image-2.inp -1.15440438006383 OK ( 3.45 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 4.62 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-image (166 of 238) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-vdw-corr-1 (172 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 19.87 sec) acid_water_meta.inp -79.84585655592812 OK ( 7.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-meta (168 of 238) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/DFTB/regtest (173 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482660 OK ( 19.19 sec) H2O-02.inp -17.157097357547698 OK ( 10.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-2 (169 of 238) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/xTB/regtest (174 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 3.33 sec) H2-vib_tc.inp -5.75138548 OK ( 3.19 sec) H2O-2.inp -17.14619644954591 OK ( 3.07 sec) H2O-3.inp -17.14553123459409 OK ( 3.64 sec) H2O-4.inp -17.14677584574921 OK ( 3.83 sec) ZrO.inp -62.20520122489679 OK ( 2.17 sec) Ar-12.inp -21.04251999575907 OK ( 2.03 sec) Ar-13.inp -21.12624107439711 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-2-1 (171 of 238) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-9 (175 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 1.92 sec) htest_2.inp -17.14603641576940 OK ( 2.07 sec) htest_3.inp -17.14603641576939 OK ( 2.23 sec) htest_4.inp -17.14603641576940 OK ( 2.27 sec) htest_5.inp -17.14603641576940 OK ( 2.14 sec) htest_6.inp -17.14603641576939 OK ( 1.96 sec) htest_7.inp -17.13771713040775 OK ( 1.80 sec) htest_8.inp -17.13771713040775 OK ( 1.95 sec) htest_9.inp -17.13771713040776 OK ( 1.85 sec) hlsd_1.inp -16.81101156919301 OK ( 2.94 sec) hlsd_2.inp -16.81101156919300 OK ( 3.09 sec) hlsd_3.inp -16.81101156919300 OK ( 2.93 sec) hlsd_4.inp -16.81101156919301 OK ( 3.14 sec) hlsd_5.inp -16.81101156919301 OK ( 2.71 sec) hlsd_6.inp -16.80070757657566 OK ( 3.51 sec) hlsd_7.inp -16.80070757657565 OK ( 3.09 sec) hlsd_8.inp -16.80070757657568 OK ( 3.38 sec) hlsd_9.inp -16.80070757657567 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hirshfeld (165 of 238) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-gapw (176 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093834 OK ( 6.74 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.50 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.90 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.96 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.18 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.71 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.82 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.01 sec) dftd3src1.inp -0.02610167828267 OK ( 6.43 sec) dftd3src2.inp -0.01190472609911 OK ( 10.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dft-vdw-corr-1 (172 of 238) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-4-1 (177 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 17.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gpw-9 (175 of 238) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-4 (178 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 1.26 sec) wdim_nonscc.inp -4.10498450145550 OK ( 1.40 sec) wdimmc_scc.inp -4.07060757309578 OK ( 1.14 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 1.32 sec) epc_1.inp -4.07357205844602 OK ( 1.49 sec) epc_2.inp -4.07355023693330 OK ( 0.75 sec) epc_3.inp -4.10500910796087 OK ( 1.30 sec) epc_4.inp -4.07358020377115 OK ( 1.16 sec) fdeb_1.inp - OK ( 2.73 sec) fdeb_2.inp - OK ( 2.86 sec) fdeb_3.inp - OK ( 1.99 sec) fdeb_4.inp - OK ( 3.18 sec) fdeb_5.inp - OK ( 2.18 sec) fdeb_6.inp - OK ( 3.30 sec) fdeb_7.inp - OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/DFTB/regtest (173 of 238) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/TMC/regtest (179 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.37 sec) HeH-cdft-secant.inp -2.43380161366951 OK ( 2.83 sec) HeH-cdft-broyden-bt1.inp -2.43247404298140 OK ( 4.34 sec) HeH-cdft-broyden-bt2.inp -2.43226496743087 OK ( 4.35 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791023490 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-4-1 (177 of 238) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-1 (180 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728173 OK ( 4.21 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 3.63 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 7.88 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-gapw (176 of 238) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-chi-1 (181 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 1.29 sec) wdim_nonscc.inp -5.77017237051011 OK ( 1.32 sec) wdimmc_scc.inp -5.76659939309739 OK ( 1.29 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 1.35 sec) epc_1.inp -5.77019903377017 OK ( 1.33 sec) epc_2.inp -5.77017237051011 OK ( 0.80 sec) epc_3.inp -5.77019903377017 OK ( 1.53 sec) epc_4.inp -5.77021119370205 OK ( 1.48 sec) fdeb_1.inp - OK ( 2.87 sec) fdeb_2.inp - OK ( 2.73 sec) fdeb_3.inp - OK ( 1.97 sec) fdeb_4.inp - OK ( 3.12 sec) fdeb_5.inp - OK ( 2.27 sec) fdeb_6.inp - OK ( 3.11 sec) fdeb_7.inp - OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/xTB/regtest (174 of 238) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-14 (182 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.35 sec) crys_per_qmmm_anal.inp -0.03306937241472 OK ( 2.27 sec) crys_per_qmmm_spln.inp -0.03306936676751 OK ( 2.36 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.95 sec) acn-qmmm-re.inp -14.78512402427976 OK ( 3.00 sec) acn-conn-1.inp -291.98859621183846 OK ( 9.85 sec) wat_nacl.inp -16.691503876219254 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-4 (178 of 238) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-10 (183 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.05 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.10 sec) TMC_prot_reorder.inp 4.7761910846989588 OK ( 0.61 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.14 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.15 sec) TMC_NPT.inp 4.4183527090890529 OK ( 0.21 sec) TMC_NPT_2pot.inp 4.7682876287348011 OK ( 0.59 sec) TMC_NPT_2pot_2.inp 4.7658426157334555 OK ( 0.44 sec) TMC_NPT_2pot_PT.inp 4.7855708318741694 OK ( 0.31 sec) TMC_sub_box.inp - OK ( 0.41 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.09 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/TMC/regtest (179 of 238) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-refine (184 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.85 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 5.62 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 7.84 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 7.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-chi-1 (181 of 238) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-1 (185 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 3.56 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 3.20 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 3.46 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 3.63 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 4.09 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 4.03 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 4.47 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 4.68 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 1.32 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 1.49 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 1.52 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 1.52 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 1.53 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 1.51 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 1.33 sec) h2o_ot_precond_11.inp -16.03148125381918 OK ( 1.65 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 4.35 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 4.29 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 3.72 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 3.90 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 3.88 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 3.98 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 4.05 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-refine-2 (170 of 238) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/SE/regtest_2 (186 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.17 sec) pot_input.inp 0.427871243040E-01 OK ( 0.53 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.60 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.59 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.43 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.58 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.57 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.58 sec) gmax.inp -0.108299222629E+01 OK ( 0.59 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.69 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.83 sec) argon.inp -0.211229963864E+00 OK ( 0.72 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.72 sec) water_1.inp 0.374760458659E-02 OK ( 1.76 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.55 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.66 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.52 sec) water_2.inp 0.268336530288E-02 OK ( 1.47 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-1-1 (180 of 238) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-1 (187 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.75 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.65 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.71 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.88 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 0.77 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.734695738723E+00 OK ( 2.16 sec) imp_test_11.inp 0.804574647188983 OK ( 0.03 sec) imp_test_12.inp 0.804574647188983 OK ( 0.11 sec) imp_test_21.inp 0.804574647188983 OK ( 0.03 sec) imp_test_22.inp 0.804574647188983 OK ( 0.03 sec) opbend_test.inp 3.691532536434223 OK ( 0.08 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.51 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.68 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.44 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.50 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.43 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.52 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.65 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.52 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-2019-07-19_19-18-01/tests/Fist/regtest-14 (182 of 238) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-2 (188 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.11 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.15 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.13 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.16 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.17 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.14 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.17 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.23 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 1.04 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.28 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.68 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.98 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.95 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.16 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.53 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.51 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-10 (183 of 238) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-2-erf (189 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012396 OK ( 6.61 sec) Li.inp -7.442887463667677 OK ( 9.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mp2-1 (187 of 238) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-md-lgvregion (190 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 2.76 sec) water-cdft-1.inp 7.980507208154 OK ( 1.66 sec) water-cdft-2.inp 7.980507208154 OK ( 1.57 sec) water-cdft-3.inp 7.980507208154 OK ( 1.72 sec) water-cdft-4.inp 7.980507208154 OK ( 1.88 sec) water-cdft-5.inp 7.980507208154 OK ( 1.64 sec) water-cdft-6.inp 7.980507208154 OK ( 1.52 sec) water-cdft-9.inp 9.993315307080 OK ( 6.25 sec) water-cdft-7.inp 7.895327942825 OK ( 1.72 sec) water-cdft-8.inp 7.980463707323 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-1 (185 of 238) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-2-swave (191 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 2.44 sec) NO2-ROKS.inp -203.77833570926919 OK ( 3.90 sec) C-levelshift.inp -37.44694658478314 OK ( 2.62 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 4.63 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-gapw-2 (188 of 238) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-8 (192 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.94 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.95 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 2.01 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 2.10 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.69 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 2.21 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.65 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 2.08 sec) Si_tersoff_qmmm.inp -3418.06809308970514 OK ( 11.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/SE/regtest_2 (186 of 238) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-2 (193 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 3.76 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 3.74 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 4.25 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 4.05 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 5.09 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 5.03 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 5.29 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 5.86 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 4.07 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-refine (184 of 238) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-eda (194 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.33 sec) G87_2.inp -0.145433971013E+01 OK ( 2.32 sec) G96.inp -0.136974966200E+01 OK ( 2.21 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.48 sec) water.inp -0.217671791223E-04 OK ( 1.58 sec) water_vel.inp 0.326955141887E-03 OK ( 1.76 sec) water_2.inp 0.210987116850E-02 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-8 (192 of 238) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-gauss (195 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641183 OK ( 21.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-almo-eda (194 of 238) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-3 (196 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 1.42 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 1.39 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 1.45 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 1.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 1.75 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 1.45 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 1.36 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 1.50 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 1.50 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 1.48 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 1.37 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 1.82 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-2-erf (189 of 238) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-epr-2 (197 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127468 OK ( 4.47 sec) langevin_regions-2.inp -34.29677997265436 OK ( 4.54 sec) langevin_regions-3.inp -34.28350376127469 OK ( 4.28 sec) langevin_regions-4.inp -34.28727275621166 OK ( 4.37 sec) langevin_regions-5.inp -34.36743837328400 OK ( 6.53 sec) langevin_regions-6.inp -34.36335765695712 OK ( 6.40 sec) langevin_regions-7.inp -34.37404052082776 OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-md-lgvregion (190 of 238) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-1-vib (198 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.31 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.06 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.28 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.14 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.31 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.16 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.30 sec) HeH-cdft-9.inp -0.000000000000 OK ( 1.33 sec) HeH-cdft-5.inp 0.1451730892954 OK ( 1.55 sec) HeH-cdft-6.inp 0.1451730892959 OK ( 1.68 sec) HeH-cdft-7.inp 0.1451730892952 OK ( 1.52 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.21 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-2 (193 of 238) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-all-electron (199 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 1.52 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 1.42 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 1.48 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 1.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 1.43 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 1.25 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-2-swave (191 of 238) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-1 (200 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.69 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.74 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-all-electron (199 of 238) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FARMING/regtest-1 (201 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 11.03 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 4.50 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-epr-2 (197 of 238) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/TMC/regtest_ana_post_proc (202 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.03 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.02 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.02 sec) pnt-gss.inp -0.191065289715061 OK ( 0.03 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.03 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 ( 0.04 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.02 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.05 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.04 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.02 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.02 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.03 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.03 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 ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-gauss (195 of 238) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FE/regtest-1 (203 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880963 OK ( 4.66 sec) wfn_ex2.inp -636.12635360967522 OK ( 4.60 sec) wfn_ex3.inp -636.12635356502972 OK ( 4.77 sec) wfn_ex4.inp -636.12635359100307 OK ( 4.83 sec) H2O-4.inp -636.04298707893281 OK ( 6.74 sec) LiH.inp 1.045281E+01 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-3 (196 of 238) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-9 (204 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 3.76 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104159 OK ( 4.01 sec) H2O-hybrid-pbe0.inp -76.31995335312671 OK ( 3.58 sec) H2O-hybrid-b3lyp.inp -76.37338940401855 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-hybrid-1 (200 of 238) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-refine-3 (205 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.31 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.05 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.06 sec) TMC_ana_dip_cl.inp 0.24431502075681572 OK ( 0.07 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.07 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.09 sec) TMC_ana_extend_trajectory.inp - OK ( 0.24 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/TMC/regtest_ana_post_proc (202 of 238) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-11 (206 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.57 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.52 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FE/regtest-1 (203 of 238) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-as (207 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.40 sec) farming-2.inp - OK ( 1.58 sec) farming-3.inp - OK ( 0.91 sec) farming-4.inp - OK ( 1.37 sec) farming-5.inp - OK ( 1.35 sec) farming-6.inp - OK ( 0.84 sec) farming-7.inp - OK ( 1.11 sec) farming-8.inp - OK ( 1.17 sec) farming-9.inp - OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FARMING/regtest-1 (201 of 238) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rtp-1 (208 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 3.54 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 3.16 sec) vib-mixed.inp 2160.694012 OK ( 8.22 sec) dip-mixed.inp -17.248506334900590 OK ( 5.39 sec) vib-int-mixed.inp 2284.491113 OK ( 21.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-1-vib (198 of 238) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-13 (209 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 3.50 sec) be.inp -14.49107600944466 OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-as (207 of 238) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-3 (210 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.89 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.65 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 ( 0.77 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.76 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.73 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.73 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.75 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.59 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.76 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-2019-07-19_19-18-01/tests/Fist/regtest-9 (204 of 238) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-2 (211 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 4.32 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.07 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.04 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-13 (209 of 238) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-3-1 (212 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.74 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.81 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.78 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.80 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.84 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.82 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.74 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.81 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.68 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.72 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.76 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.71 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-11 (206 of 238) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mom-1 (213 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564989 OK ( 3.05 sec) H2plus-rtp-1.inp -0.52809706564989 OK ( 2.32 sec) H2-rtp.inp -0.90223968349591 OK ( 2.65 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.01 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.46 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-rtp-1 (208 of 238) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-1 (214 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 8.09 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.02 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-3 (210 of 238) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kind (215 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383602517 OK ( 0.74 sec) 2gly_DIIS-NEB.inp -2.62726002521099 OK ( 0.72 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460277 OK ( 0.55 sec) 2gly_DIIS-SD-2.inp -1.06490775790891 OK ( 0.72 sec) 2gly_DIIS-DNEB.inp -1.91989337360663 OK ( 0.79 sec) 2gly_DIIS-SM.inp 1.75820641299315 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-2 (211 of 238) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-3 (216 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775331 OK ( 1.00 sec) 2gly_CI-NEB.inp -0.18925537289821 OK ( 0.70 sec) 2gly_EB-NEB.inp 49.27319370383254 OK ( 0.84 sec) 2gly_IT-NEB.inp 0.38518828458624 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-1 (214 of 238) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/optimize_input/regtest-1 (217 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.19 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 2.82 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 3.22 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572838 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-cdft-3-1 (212 of 238) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-spin-spin-1 (218 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760515E+03 OK ( 0.33 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.53 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/optimize_input/regtest-1 (217 of 238) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-properties/resp (219 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.61 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 1.74 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 1.38 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 1.62 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-pao-3 (216 of 238) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-2 (220 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 3.72 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681654 OK ( 3.83 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231903 OK ( 5.05 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231912 OK ( 5.09 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 4.16 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 3.65 sec) o2_ot_refine_3.inp -31.60858514412412 OK ( 4.76 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 4.66 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 1.48 sec) h2o_ot_precond_2.inp -16.06790080245651 OK ( 1.61 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 1.44 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ot-refine-3 (205 of 238) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-1 (221 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.40 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-nmr-2 (220 of 238) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-field (222 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.94 sec) H-0.inp -0.319258384771667 OK ( 0.41 sec) H2-0.inp -0.993280881213762 OK ( 0.60 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SE/regtest-3-1 (221 of 238) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FE/regtest-3 (223 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 3.15 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 3.14 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 3.04 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 2.92 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 3.91 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 4.90 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-mom-1 (213 of 238) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-optbas (224 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.73 sec) ch4-gapw-issc-2.inp 0.1124131341939846E+01 OK ( 3.27 sec) no-gapw-issc-1.inp 0.2411285287399307E+03 OK ( 3.68 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.17 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.34 sec) he-polar-1.inp 0.136258E+02 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-spin-spin-1 (218 of 238) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-linearscaling (225 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.79 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FE/regtest-3 (223 of 238) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SWARM/regtest-glbopt-1 (226 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-field efield.inp - OK ( 0.70 sec) dfield.inp - OK ( 0.77 sec) efield_md.inp 0.374760458659E-02 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/Fist/regtest-field (222 of 238) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/TAMC/regtest (227 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 5.31 sec) CH3OH_periodic.inp 2.456029 OK ( 4.96 sec) graphite.inp -1.073313 OK ( 1.53 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 5.27 sec) graphite_REPEAT.inp 0.006058 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-properties/resp (219 of 238) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS (228 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845321 OK ( 4.57 sec) opt-1.inp -.46916008E+03 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-optbas (224 of 238) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-3 (229 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.27 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.23 sec) LJ10_mincrawl_1.inp -0.28422238E-01 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/SWARM/regtest-glbopt-1 (226 of 238) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-polar (230 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS C.inp -5.33863059845551 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS (228 of 238) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lsroks (231 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664333 OK ( 0.62 sec) 2gly_IT-NEB-res.inp 0.38518828458623 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/NEB/regtest-3 (229 of 238) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-lrigpw (232 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/TAMC/regtest dimer.inp -31.336010779103134 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/TAMC/regtest (227 of 238) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FE/regtest-2 (233 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095601 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QMMM/QS/regtest-lrigpw (232 of 238) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/FE/regtest-2 (233 of 238) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-fftw (234 of 238) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-libxc (235 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 2.72 sec) w3-filter.inp -51.14051793380916 OK ( 5.74 sec) w3-filter-2.inp -78.30555080270770 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-linearscaling (225 of 238) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lsroks O2.inp -31.43642997434282 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-lsroks (231 of 238) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sto (236 of 238) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-laplace-mp2-cubic (237 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/ATOM/regtest-libxc (235 of 238) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-4 (238 of 238) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271163 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-fftw (234 of 238) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sto H2O_t1.inp -75.65968909945792 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-sto (236 of 238) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kind ch2o_1.inp -22.56644338703040 OK ( 2.44 sec) ch2o_2.inp -22.56644338703040 OK ( 2.95 sec) ch2o_3.inp -59.93603129436865 OK ( 3.06 sec) ch2o_4.inp -59.93603129436795 OK ( 2.69 sec) ch2o_5.inp -22.56644338703040 OK ( 2.51 sec) ch2o_6.inp -59.93603129436754 OK ( 2.58 sec) ch2o_7.inp -22.56644338703040 OK ( 2.22 sec) ch2o_8.inp -22.56644338703040 OK ( 2.55 sec) ch2o_9.inp -22.56644338703040 OK ( 2.62 sec) H2_upf.inp -1.13501865812996 OK ( 5.54 sec) H2O_upf.inp -17.11481855701567 OK ( 9.97 sec) CH2O_upf.inp -22.74202569097709 OK ( 9.71 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-kind (215 of 238) done in 70.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719840 OK ( 11.56 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944658 OK ( 12.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-ri-laplace-mp2-cubic (237 of 238) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 1.52 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 1.58 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 1.32 sec) H2O-dft-ls-PROOT4.inp -17.031737702667687 OK ( 1.32 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 1.41 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145986 OK ( 1.28 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 1.30 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 1.23 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 1.36 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152423 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-dm-ls-scf-4 (238 of 238) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 2.07 sec) h2o_LRraman_loc.inp 0.00915 OK ( 7.76 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.11 sec) H2O_md_polar.inp 0.63555 OK ( 13.38 sec) xTB_LRraman.inp 0.00624 OK ( 0.80 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.81 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/tests/QS/regtest-polar (230 of 238) done in 41.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-07-19_19-18-01 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=133.53, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=28.955, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=23.6488, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.141, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.788, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=6.354, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3207 Number of NEW tests 0 Total number of tests 3207 GREPME 0 0 3207 0 3207 X Summary: correct: 3207 / 3207; 54min Status: OK -------------------------------------------------------------------------- Regtest took 3242.00 seconds. -------------------------------------------------------------------------- Fri Jul 19 20:12:02 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-07-19 20:12:04+00:00