StartDate: 2019-09-19 19:14:00+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: a55d8781546ebed176e884dc5ea752a4439b0515 CommitTime: 2019-09-19 15:51:16 +0200 CommitAuthor: Frederick Stein CommitSubject: Tests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp Trying to pull image cp2k-toolchain-cuda-pascal... success :-) Trying to pull image cp2k-cuda-pascal... success :-) #################### Running Image cp2k-cuda-pascal #################### ========== Fetching Git Commit ========== CommitSHA: a55d8781546ebed176e884dc5ea752a4439b0515 CommitTime: 2019-09-19 15:51:16 +0200 CommitAuthor: Frederick Stein CommitSubject: Tests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp ========== 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 Thu Sep 19 19:15:37 UTC 2019 configuration: local_cuda-psmp regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37 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: a55d8781546ebed176e884dc5ea752a4439b0515 Commmit SHA of submodule in exts/dbcsr: 89b66a61f45d7dca69a248b05e58dcf5d580f3d7 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: 2019-09-19 15:51:16 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Tests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp --------------------------- 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++ 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 # 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-v2.6.0-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-6.3.0/include/cuda $(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-v2.6.0-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-6.3.0/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/usr/lib' -Wl,-rpath='/usr/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-6.3.0/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.3.0/lib/cuda' -L'/usr/local/cuda-10.1/targets/x86_64-linux/lib' -Wl,-rpath='/usr/local/cuda-10.1/targets/x86_64-linux/lib' -L'/usr/local/cuda-10.1/targets/x86_64-linux/lib/stubs' -Wl,-rpath='/usr/local/cuda-10.1/targets/x86_64-linux/lib/stubs' LIBS = -lsirius -lcusolver -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_gf_lp64.a /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.a /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.a /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -lpthread -lm -ldl -lstdc++ -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt # CXX = gcc CXXFLAGS = -O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=native -I${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 Sun_Jul_28_19:07:16_PDT_2019 Cuda compilation tools, release 10.1, V10.1.243 =========== AR (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python --version Python 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-rc6 (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-2019-09-19_19-15-37/make.out) make -j 24 ARCH=local_cuda VERSION=psmp went fine (1 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local_cuda/psmp/../../..//exe/local_cuda/cp2k.psmp : linux-vdso.so.1 (0x00007ffe386f5000) libcusolver.so.10 => /usr/local/cuda/lib64/libcusolver.so.10 (0x00007f45ac556000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f45abfeb000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f45abd9f000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f45ab8fd000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f45ab6bb000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f45ab4b7000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f45ab298000) libmpich.so.0 => /usr/lib/libmpich.so.0 (0x00007f45aade2000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f45aaa03000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f45aa665000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f45aa2dc000) libcudart.so.10.1 => /usr/local/cuda/lib64/libcudart.so.10.1 (0x00007f45aa060000) libnvrtc.so.10.1 => /usr/local/cuda/lib64/libnvrtc.so.10.1 (0x00007f45a88f0000) libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f45a777b000) libcufft.so.10 => /usr/local/cuda/lib64/libcufft.so.10 (0x00007f459f141000) libcublas.so.10 => /usr/lib/x86_64-linux-gnu/libcublas.so.10 (0x00007f459b3a6000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f459b19e000) libmpichfort.so.0 => /usr/lib/libmpichfort.so.0 (0x00007f459af66000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f459ad37000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f459ab1f000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f459a72e000) /lib64/ld-linux-x86-64.so.2 (0x00007f45bf91f000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f459a511000) libcr.so.0 => /usr/lib/libcr.so.0 (0x00007f459a306000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f459a0c6000) libnvidia-fatbinaryloader.so.418.67 => /usr/lib/x86_64-linux-gnu/libnvidia-fatbinaryloader.so.418.67 (0x00007f4599e78000) libcublasLt.so.10 => /usr/lib/x86_64-linux-gnu/libcublasLt.so.10 (0x00007f4597fd4000) -------------------------------------------------------------------------- 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 sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/test/UNIT/libcp2k_unittest (1 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sos-mp2-lr (2 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rpa-lr (3 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-lr (4 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-negf (5 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-negf-fft (6 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/UNIT/libcp2k_unittest (1 of 242) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-rpa-axk (7 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-negf li_chain.inp - OK ( 16.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-negf (5 of 242) done in 19.00 sec Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-rpa-rse (8 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 20.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-negf-fft (6 of 242) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-hirshfeld-2 (9 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.857443585463731 OK ( 15.99 sec) H2O-sos-mp2-lr.inp -16.857441132448276 OK ( 10.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sos-mp2-lr (2 of 242) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-hirshfeld (10 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.770179828237743 OK ( 11.62 sec) Cubic_RPA_RSE_H2.inp -3.265455671390321 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-rpa-rse (8 of 242) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SIRIUS/regtest-1 (11 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.28 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 1.72 sec) HeH-cdft-state-2.inp 1.849710969803 OK ( 2.52 sec) HeH-mixed-cdft-1.inp 204.357138289252 OK ( 1.36 sec) HeH-mixed-cdft-2.inp 154.149819064091 OK ( 1.24 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 1.41 sec) HeH-mixed-cdft-8.inp 204.357138289252 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-hirshfeld-2 (9 of 242) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-embed (12 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 2.25 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.09 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.15 sec) HeH-cdft-1.inp 1.135281644087 OK ( 1.07 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.19 sec) HeH-cdft-3.inp 1.197176189448 OK ( 1.10 sec) HeH-cdft-4.inp 1.567706385954 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-hirshfeld (10 of 242) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pod (13 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411401696 OK ( 24.79 sec) RPA_AXK_H2O_svd.inp -17.230359328507486 OK ( 22.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-rpa-axk (7 of 242) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-debug (14 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265928 OK ( 7.56 sec) H2O-mp2-gpw-lr.inp -16.958144318765051 OK ( 8.35 sec) H2O-ri-mp2-lr.inp -16.856159463911258 OK ( 9.18 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033295 OK ( 27.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-lr (4 of 242) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-diag (15 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.841610556455635 OK ( 10.96 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018877 OK ( 13.68 sec) H2O-rpa-axk-lr.inp -16.821962587954577 OK ( 15.67 sec) H2O-rpa-cubic-lr.inp -16.857667058995283 OK ( 12.60 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754348 OK ( 11.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rpa-lr (3 of 242) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-1 (16 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 7.76 sec) hellium-pbe-4A.inp -4.96152027219957 OK ( 14.24 sec) hellium-pbe-5A.inp -4.96149931110924 OK ( 12.13 sec) ethylene-pbe-4A.inp -26.56120428551342 OK ( 11.37 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 24.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pod (13 of 242) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-2 (17 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.99 sec) ch2o_geo.inp -7.84652942485171 OK ( 1.62 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.63 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.54 sec) tmol.inp -41.90853885813242 OK ( 3.15 sec) h2.inp -1.03458111733093 OK ( 0.92 sec) h2o-md.inp -185.14802701318163 OK ( 9.06 sec) h2o_str.inp -5.76547341028093 OK ( 4.46 sec) h2o-atprop.inp -185.16704903931216 OK ( 8.80 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.60 sec) si_geo.inp -14.55678348854957 OK ( 3.15 sec) si_kp.inp -14.75431646498811 OK ( 18.50 sec) h2o_dimer.inp -11.54506384130838 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-1 (16 of 242) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-3 (18 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SIRIUS/regtest-1 Au.inp -147.171322988913573 OK ( 69.46 sec) Fe.inp -253.179582361536148 OK ( 76.80 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SIRIUS/regtest-1 (11 of 242) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-4 (19 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846813 OK ( 5.17 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 4.38 sec) He2-cdft-diag-2.inp -4.526329530761161 OK ( 4.22 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 4.21 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 3.72 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 3.50 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 3.90 sec) He2-mixed-cdft-diag-6.inp 34.273313989930 OK ( 3.36 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 4.13 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113011652 OK ( 4.14 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418161724 OK ( 4.14 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790039426 OK ( 3.52 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520209 OK ( 12.06 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492503 OK ( 11.24 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075422130 OK ( 14.62 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176319 OK ( 13.13 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401426 OK ( 8.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-diag (15 of 242) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-5 (20 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.99 sec) H2O-field-gopt-lsd.inp -5.76960970105298 OK ( 3.96 sec) H2O-field.inp - OK ( 8.34 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.92 sec) HF-field.inp -5.62817044142931 OK ( 2.58 sec) HF-field-gopt.inp -5.66007154478401 OK ( 2.15 sec) HF-field-debug.inp - OK ( 9.18 sec) HF-dfilter-debug.inp - OK ( 5.20 sec) HF-dfield-gopt.inp -5.66113975866983 OK ( 2.85 sec) HF-dfield.inp -5.66099020967573 OK ( 1.84 sec) HF-dfield-debug.inp - OK ( 5.03 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.96 sec) HF-loc-field-gopt.inp -5.66976248345625 OK ( 2.70 sec) HF-loc-field-debug.inp - OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-2 (17 of 242) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-strong (21 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-debug h2o_dipole.inp 0.908927636669E+00 OK ( 11.68 sec) h2o_polar.inp 0.164538039001E+02 OK ( 15.04 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 10.64 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 13.61 sec) h2o_gga.inp 0.163373158129E+02 OK ( 27.67 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 31.30 sec) h2o_lri.inp 0.216331241037E+02 OK ( 32.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-debug (14 of 242) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-5 (22 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891771 OK ( 8.36 sec) bn.inp -50.599959228858140 OK ( 6.34 sec) BNH2-sheet.inp -13.641848381243722 OK ( 11.36 sec) FH-chain.strong.inp -98.638850796080774 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-strong (21 of 242) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Pimd/regtest-1 (23 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 1.48 sec) h2o_rtp.inp -5.76549019125162 OK ( 6.69 sec) h2o_emd.inp -5.76683221361977 OK ( 5.48 sec) si8_wan.inp -14.36403406798003 OK ( 3.08 sec) si_kp.inp -14.75266668089116 OK ( 2.89 sec) tmol.inp -41.90853885813242 OK ( 7.10 sec) ch2o.inp -7.84456570305607 OK ( 0.92 sec) ch2o_print.inp -7.84456570305607 OK ( 3.03 sec) ch2o_cube.inp -7.84456570305608 OK ( 1.96 sec) ch2o_dens.inp -7.84456570305608 OK ( 2.54 sec) ch2o_loc.inp -13.55045387785851 OK ( 6.22 sec) ch2o_mos.inp -7.84456570305608 OK ( 1.97 sec) si_print.inp -14.75266668088230 OK ( 2.66 sec) si_band.inp -14.75266668088230 OK ( 2.00 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.94 sec) graphite-stm.inp -7.91352193418517 OK ( 7.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-3 (18 of 242) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Pimd/regtest-2 (24 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563718 OK ( 3.53 sec) H2O-32-xtb-ls-2.inp -46.150675466684632 OK ( 2.07 sec) H2O-32-xtb-ls-3.inp -92.315985245115868 OK ( 1.83 sec) H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 2.48 sec) H2O-32-xtb-ls-5.inp -92.315984901303722 OK ( 2.43 sec) H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 2.26 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 2.20 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 2.51 sec) H2O-xtb-tc2-1.inp -92.315984177974542 OK ( 2.53 sec) H2O-xtb-tc2-2.inp -92.315984177975025 OK ( 2.03 sec) H2O-32-xtb-trs4.inp -46.150675498716275 OK ( 2.13 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716275 OK ( 1.96 sec) h2o_vib.inp 1465.664690 OK ( 3.00 sec) tmol.inp -41.908538858132424 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-4 (19 of 242) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-grad (25 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 1.68 sec) He2H-cdft-state-1a.inp 1.594524947128 OK ( 2.84 sec) He2H-cdft-state-1b.inp 0.515235783269 OK ( 3.79 sec) He2H-cdft-state-2a.inp 1.994632273722 OK ( 3.75 sec) He2H-cdft-state-2b.inp 1.852668458855 OK ( 2.36 sec) He2H-mixed-cdft-1.inp -6.84813719579966 OK ( 2.47 sec) He2H-mixed-cdft-2.inp -7.90368523877922 OK ( 2.25 sec) He2H-mixed-cdft-3.inp -5.78009324695597 OK ( 1.99 sec) He2H-mixed-cdft-4.inp -6.73674733919545 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-5 (22 of 242) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kp-2 (26 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 41.82 sec) ice.inp -46.31849039679943 OK ( 10.07 sec) ice2.inp -46.30633640977950 OK ( 14.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/xTB/regtest-5 (20 of 242) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-2 (27 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385549184 OK ( 19.68 sec) H2O_H2_pbe_mp2.inp -18.317851247001904 OK ( 29.80 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577070 OK ( 23.02 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908135 OK ( 46.17 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711927 OK ( 9.07 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558190 OK ( 8.35 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 13.15 sec) H2O_H2_pbe_grid.inp -18.324624975505735 OK ( 17.63 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387299 OK ( 7.74 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 6.70 sec) H_H_given_embed.inp -0.490806789474798 OK ( 3.14 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765956 OK ( 24.04 sec) H2O_H2_pbe_FAB.inp -18.382658543410464 OK ( 23.93 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-embed (12 of 242) done in 257.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-tddfpt-2 (28 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034893 OK ( 15.19 sec) H2O_grad_gpw.inp -16.990049474749377 OK ( 15.09 sec) H2_H2_no_freeHFX.inp -2.307711033963853 OK ( 5.92 sec) O2_dyn.inp -31.519145469519412 OK ( 11.68 sec) O2_dyn_mme.inp 0.50585916 OK ( 24.27 sec) CH_dyn_screen.inp -5.700371305125736 OK ( 11.66 sec) MOM_MP2_geoopt.inp -13.969020212904461 OK ( 17.90 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 23.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-grad (25 of 242) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-p-efield (29 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 29.24 sec) Ar_2.inp -1055.79170847236878 OK ( 2.62 sec) Ar_3.inp -1055.30526447111038 OK ( 2.41 sec) Al_1_4.inp -8.27931596226325 OK ( 11.58 sec) H_sym.inp - OK ( 1.30 sec) cc1.inp -45.64761389790400 OK ( 11.39 sec) cc2.inp -46.03625569798444 OK ( 11.89 sec) C_bs.inp -11.26359819449280 OK ( 1.53 sec) C_band1.inp -45.08915810859659 OK ( 5.42 sec) C_band2.inp -45.08915810859662 OK ( 4.36 sec) C_band3.inp -45.08903830930099 OK ( 8.28 sec) ccn1.inp 12.8455 OK ( 4.87 sec) ccn2.inp 12.8456 OK ( 5.96 sec) ccn3.inp 3.7586 OK ( 2.75 sec) ccn4.inp 3.7586 OK ( 3.20 sec) cc2_lri.inp -55.63725191833350 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kp-2 (26 of 242) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-stress (30 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 21.65 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 19.74 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 24.41 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 21.78 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 22.86 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 20.66 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 14.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-tddfpt-2 (28 of 242) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-rpa (31 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50932613E+00 OK ( 10.04 sec) H2O_stress_numdiag_mme.inp 7.69739707E-02 OK ( 13.42 sec) H2_stress_num.inp -3.92969741E+00 OK ( 15.01 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 11.49 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 11.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-stress (30 of 242) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kg (32 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190781E-003 OK ( 30.23 sec) water-micro-helium-therminit.inp 1.0713749938279448E-003 OK ( 33.49 sec) w512_pint_nose.inp 9.5780711530209537 OK ( 2.16 sec) w512_pint_gle.inp -3.5646497002023114 OK ( 3.30 sec) w512_pint_pile.inp 3.1079980573532904 OK ( 3.96 sec) w512_pint_piglet.inp 218.99114652708758 OK ( 24.27 sec) w512_pint_qtb_fp0.inp 3.1097152626529319 OK ( 4.43 sec) w512_pint_qtb_fp1.inp 3.1102704018028984 OK ( 3.96 sec) w512_pint_qtb_fp1-1.restart 8.5170440538051864 OK ( 4.21 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.73 sec) he32_density.inp -6.8432379611996024E-005 OK ( 4.71 sec) he32_only_worm.inp -7.1964673900364227E-005 OK ( 20.01 sec) he32_only_worm_restart.inp -7.0863224005139337E-005 OK ( 6.94 sec) water-in-helium-worm.inp -4.2435303435784814E-004 OK ( 20.40 sec) water-in-helium-striding.inp 9.2149634888323020E-002 OK ( 22.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Pimd/regtest-2 (24 of 242) done in 222.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-4 (33 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718034E-002 OK ( 0.77 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629418E-002 OK ( 0.62 sec) h2o_pint_qs_nve.inp -17.137404051108664 OK ( 7.08 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 7.43 sec) h2o_pint_qs_nose_restart.inp -17.129536881299614 OK ( 7.72 sec) h2o_pint_exact_harm.inp 2.8542777100475144E-003 OK ( 0.68 sec) h2o_pint_rpmd.inp 1.1503487725277888E-002 OK ( 0.61 sec) h2o_pint_constraints_nose.inp 9.7527488124538285E-003 OK ( 0.71 sec) h2o_pint_constraints_exact.inp 2.8127812079331610E-003 OK ( 0.62 sec) he32_only.inp -6.8432379611996024E-005 OK ( 33.22 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 32.31 sec) water-in-helium.inp 1.0717546824070682E-003 OK ( 30.87 sec) water-in-helium-restart.inp 1.0716120146125670E-003 OK ( 32.28 sec) water-in-helium-lastforce.inp 1.0708166830831400E-003 OK ( 29.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Pimd/regtest-1 (23 of 242) done in 232.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-8 (34 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376168 OK ( 8.95 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244094 OK ( 9.26 sec) RI_RPA_CH3.inp -7.415612316023341 OK ( 13.91 sec) RI_RPA_H2O_SYRK.inp -17.145691221376172 OK ( 10.37 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 5.78 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 10.54 sec) RI_RPA_H2O_PBE0.inp -17.122863632433695 OK ( 10.97 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055685 OK ( 14.32 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745202 OK ( 12.31 sec) RI_RPA_H2O_svd.inp -17.145632690184978 OK ( 9.77 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844126 OK ( 9.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-rpa (31 of 242) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-2-3 (35 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861104 OK ( 5.84 sec) H2O-field-gopt-lsd.inp -16.84348812829930 OK ( 7.61 sec) H2O-field.inp -15.90320150373306 OK ( 4.07 sec) H2O-field-lsd.inp -15.92914916395205 OK ( 4.43 sec) HF-field.inp -24.70767796237123 OK ( 7.69 sec) HF-field-gopt.inp -24.70292863028883 OK ( 17.94 sec) HF-field-debug.inp - OK ( 28.43 sec) HF-dfilter-debug.inp - OK ( 20.38 sec) HF-dfield-gopt.inp -24.70417205608727 OK ( 16.00 sec) HF-dfield.inp -24.70404339826401 OK ( 9.29 sec) HF-dfield-debug.inp - OK ( 28.08 sec) HF-loc-field.inp -24.70412191165753 OK ( 9.21 sec) HF-loc-field-gopt.inp -24.72100063320885 OK ( 20.92 sec) HF-loc-field-debug.inp - OK ( 16.23 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-p-efield (29 of 242) done in 222.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sccs-3 (36 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895259 OK ( 9.03 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890014 OK ( 11.62 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sccs-3 (36 of 242) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-5 (37 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326320 OK ( 3.75 sec) H2O_pao_exp.inp -17.202700832965448 OK ( 18.03 sec) H2O_pao_fock.inp -17.202700809205730 OK ( 32.84 sec) H2O_pao_rotinv.inp -17.202692125249733 OK ( 72.96 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 3.16 sec) H2O_pao_gth.inp -17.202684748185160 OK ( 37.77 sec) H2O_pao_exp_cluster.inp -17.202700830164328 OK ( 4.23 sec) H2O_pao_exp_cluster_sp.inp -17.202700023137208 OK ( 3.59 sec) H2O_pao_exp_sp.inp -17.202700783875834 OK ( 3.65 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 34.65 sec) H2O_pao_exp_hybrid.inp -17.202700830084257 OK ( 11.89 sec) H2O_pao_fock_hybrid.inp -17.202700806798699 OK ( 15.22 sec) H2O_pao_rotinv_hybrid.inp -17.202694085886009 OK ( 31.91 sec) H2O_pao_gth_hybrid.inp -17.202681595944743 OK ( 10.74 sec) H2O_ref2.inp -17.202822380853704 OK ( 3.99 sec) H2O_pao_rotinv_restart.inp -17.202811345532115 OK ( 4.75 sec) H2O_pao_check_grad.inp - OK ( 24.26 sec) H2O_pao_mixing.inp -17.204697953022411 OK ( 19.39 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-2 (27 of 242) done in 375.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx (38 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 3.25 sec) si8_broy_stm.inp -30.92831595105478 OK ( 3.84 sec) si8_broy_wc.inp 1902.3465418908 OK ( 3.15 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 4.09 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 3.71 sec) si8_broy_dav_t300.inp -30.97124289403279 OK ( 5.88 sec) si8_broy_dav_t300_r.inp -31.06536104799995 OK ( 8.31 sec) si8_broy_dav_t5000_r.inp -31.15851464158864 OK ( 8.40 sec) si8_broy_dav_t300_lsd.inp -30.97300207092882 OK ( 6.93 sec) si8_broy_std_md.inp -31.06548770704144 OK ( 5.50 sec) si8_broy_dav_md.inp -31.07283550679407 OK ( 8.00 sec) si8_broy_davsparse_md.inp -31.06607603272776 OK ( 7.61 sec) si8_broy_ch.inp -30.95911274380949 OK ( 4.34 sec) mao_1.inp -34.30168601782100 OK ( 15.10 sec) mao_2.inp -34.30168601782162 OK ( 18.06 sec) mao_3.inp -34.30168601782096 OK ( 19.70 sec) mao_4.inp -16.76483187199729 OK ( 18.35 sec) mao_5.inp -17.15424637319664 OK ( 9.74 sec) local_energy.inp -34.30165995964965 OK ( 6.46 sec) local_stress.inp -31.06560242710612 OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-8 (34 of 242) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-2 (39 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 2.59 sec) H2O-sl.inp -16.68704759380183 OK ( 3.08 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 3.29 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 4.10 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 3.88 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-2 (39 of 242) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-7-1 (40 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646948 OK ( 3.12 sec) si8_kerker.inp -31.15224294850920 OK ( 3.15 sec) si8_pulay.inp -31.16058546016055 OK ( 3.03 sec) si8_broy.inp -31.14863007616837 OK ( 3.20 sec) si8_pulay_md.inp -31.16148751725108 OK ( 7.85 sec) si8_pulay_skip.inp -31.16145405088854 OK ( 4.51 sec) si8_pulay_reduce.inp -31.16058546016048 OK ( 3.03 sec) si8_pulay_restore.inp -31.16058546016056 OK ( 3.00 sec) si8_pulay_inverse.inp -31.16058546016058 OK ( 2.79 sec) si8_pulay_inv_dbcsr.inp -31.16058546015545 OK ( 4.29 sec) si8_pulay_off.inp -33.01431207828860 OK ( 2.75 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 2.62 sec) si8_pulay_mocubes.inp -31.16058546016040 OK ( 3.14 sec) si7c_kerker_test4.inp -32.89092890918085 OK ( 3.36 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.49 sec) si7c_pulay_gapw.inp -32.83710556023757 OK ( 4.24 sec) si7c_broy_gapw.inp -32.76991775855279 OK ( 3.97 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205781 OK ( 4.98 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736454 OK ( 3.31 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871445 OK ( 4.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-5 (37 of 242) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mom-2 (41 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kg H2_MD.inp -3.154885002042398 OK ( 12.12 sec) H2_MD-2.inp -3.154886959277684 OK ( 11.34 sec) H2_MD-3.inp -2.128219399283499 OK ( 7.63 sec) H2-libxc.inp -3.045352311648392 OK ( 1.35 sec) H2-libxc-ot.inp -3.045352311439547 OK ( 3.19 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 1.89 sec) geo-phase-1.inp -2.229629130010345 OK ( 18.03 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715086489011 OK ( 1.63 sec) H2_KG-2.inp -3.226998196596202 OK ( 4.06 sec) H2_H2O-xcLC.inp -18.143825547885854 OK ( 2.90 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 2.67 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 2.69 sec) H2_H2O-xcPW91.inp -18.142668216945417 OK ( 2.92 sec) H2_H2O-xcT92.inp -18.143724634599991 OK ( 2.81 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 2.75 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 2.75 sec) H2_H2O_lsks.inp -18.130225854904950 OK ( 2.83 sec) H2_H2O_ec.inp -18.4641086282 OK ( 6.82 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 9.79 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 20.91 sec) 2H2O_ecmao2.inp -34.5024586832 OK ( 125.76 sec) H2-none.inp -3.359679553429770 OK ( 2.75 sec) H2_H2O-vdW.inp -18.149003390914359 OK ( 3.22 sec) H2_H2O-lri.inp 0.00011458 OK ( 9.70 sec) H2_H2O-kglri.inp -18.315742952677816 OK ( 10.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kg (32 of 242) done in 321.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gw (42 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 3.76 sec) H2O-6.inp -17.14603641576940 OK ( 2.23 sec) H2-geo-1.inp -0.58531808517893 OK ( 1.76 sec) H2-geo-2.inp -1.12365243716354 OK ( 3.32 sec) H2-geo-3.inp -1.12364549811056 OK ( 3.06 sec) H2-geo-4.inp -1.09108573590437 OK ( 5.91 sec) H2-geo-5.inp -1.15154865140786 OK ( 16.40 sec) Cu.inp -64.51883502592329 OK ( 5.97 sec) H2O-debug-1.inp -8.12084591824419 OK ( 4.03 sec) H2O-debug-2.inp -16.00183627256370 OK ( 6.30 sec) H2O-debug-3.inp -15.74262975087414 OK ( 3.15 sec) H2O-debug-4.inp -15.74262975087414 OK ( 3.49 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 6.57 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 10.82 sec) C2H4-meta.inp -14.34735860769279 OK ( 3.76 sec) test-pdb.inp -115.77996962493074 OK ( 5.02 sec) H2O+SC.inp - OK ( 5.08 sec) spin_restraint.inp -4.63868802467330 OK ( 4.49 sec) H2O-meta_g.inp -17.16168353864566 OK ( 7.12 sec) H2O-meta_hydro.inp -77.65379785725364 OK ( 7.43 sec) H2O-7.inp -17.14737299477586 OK ( 4.32 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 3.04 sec) H2O_wavelet_free2.inp -16.58217277102579 OK ( 2.81 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 2.77 sec) NO2-EFG-1.inp 0.2895206349786577E+00 OK ( 2.37 sec) H2O-8.inp -16.99998002341024 OK ( 2.17 sec) H2O-9.inp -17.16151288983609 OK ( 5.62 sec) H.inp -0.40345508311902 OK ( 1.62 sec) basis_none_1.inp -17.10569678703746 OK ( 16.99 sec) basis_none_2.inp -17.11076726662873 OK ( 14.39 sec) cell-1.inp -21.0495583581 OK ( 2.06 sec) cell-2.inp -21.0496558677 OK ( 1.90 sec) He3_multi_ddapc.inp -7.33496694392982 OK ( 2.79 sec) N.inp -9.66927782045851 OK ( 1.64 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.65 sec) h2o-otdiag.inp -17.09951347001503 OK ( 9.07 sec) h2o-diag.inp -16.10105776220371 OK ( 2.78 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 3.32 sec) h2o-otdiag-lsd.inp -12.43939517292081 OK ( 9.66 sec) H2O-extpot.inp -17.140002715561547 OK ( 6.21 sec) H-extpot.inp 0.367583149161544 OK ( 1.68 sec) H2O-analytic_vee.inp -17.165089831978865 OK ( 7.75 sec) H2O-read_cube.inp -17.165069594465514 OK ( 5.61 sec) 2H2O_meta_welltemp.inp -34.16302155141451 OK ( 8.01 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 3.92 sec) H2O-gapw.inp -17.13880431623733 OK ( 4.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-4 (33 of 242) done in 325.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rel (43 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 8.38 sec) hcn_ts_r.inp 0.0841824082 OK ( 8.39 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 6.78 sec) hcn_ts_fix_e.inp -0.0641025087 OK ( 13.39 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 13.22 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 13.13 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 13.04 sec) hcn_md.inp -16.50121471893103 OK ( 10.12 sec) hcn_meta_coord.inp -16.65113632018290 OK ( 10.35 sec) hcn_meta_chaincoord.inp -16.64019903523845 OK ( 10.80 sec) hcn_meta_chaincoord_kind.inp -16.64019903523830 OK ( 11.20 sec) H2O_meta_pop.inp -17.15519754655964 OK ( 11.48 sec) H2O_meta_langevin.inp -17.16840571179248 OK ( 11.20 sec) Au13ico_mtd.inp -433.32355790138740 OK ( 21.10 sec) Au12_rmsd_AB_mtd.inp -397.79481882168432 OK ( 7.76 sec) Au12_rmsd_A_mtd.inp -397.77606915974525 OK ( 7.15 sec) H2O-tpss_lsd.inp -34.34058398102033 OK ( 9.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-2-3 (35 of 242) done in 218.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-qps (44 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 3.20 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 3.38 sec) H2O-hfx-3.inp -75.90339016479496 OK ( 4.22 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 8.54 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 8.06 sec) H2O_pw.inp -3.7204188635 OK ( 4.03 sec) 4H2O-disk.inp -301.75610704460939 OK ( 9.07 sec) 4H2O-mix-disk-ram.inp -301.75610704461667 OK ( 7.72 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461036 OK ( 10.73 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 21.59 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 14.38 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 15.85 sec) H2O-hfx-atprop.inp -16.95511512921176 OK ( 4.27 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.70 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 8.87 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 9.11 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.57 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx (38 of 242) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sccs-1 (45 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 16.06 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 18.68 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 19.97 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 28.06 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 26.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mom-2 (41 of 242) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kp-1 (46 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258758 OK ( 11.28 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454367 OK ( 11.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sccs-1 (45 of 242) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kp-3 (47 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kp-3 cc1.inp -45.38964266770501 OK ( 14.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kp-3 (47 of 242) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-slab (48 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rel h2o-1.inp -75.93975427735327 OK ( 7.30 sec) h2o-2.inp -75.93978939364069 OK ( 6.86 sec) h2o-3.inp -75.94409355372784 OK ( 15.58 sec) h2o-4.inp -75.95928404007770 OK ( 14.98 sec) h2o-5.inp -75.51398967269959 OK ( 18.47 sec) Hg_rel.inp -19596.66535602857039 OK ( 29.96 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rel (43 of 242) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-pseudo (49 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.75 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.90 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.26 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.56 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.74 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.80 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.88 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.13 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.11 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.74 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.68 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.26 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.69 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.28 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.32 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.16 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.87 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.10 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.61 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.49 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.33 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.06 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.03 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.34 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.44 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.08 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.93 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.23 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.12 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.55 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.45 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.31 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.30 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.98 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.19 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.68 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.04 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.83 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.72 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.15 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 6.25 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.90 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.01 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.51 sec) UO2-4x4x4-core-shell-debug.inp 0.0000021903 OK ( 1.58 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.47 sec) UO2-4x4x4-autofit.inp -948.240950200022780 OK ( 1.62 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.65 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.79 sec) UO2-2x2x2-coord-0.inp -77.461096471996314 OK ( 0.62 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.76 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.70 sec) UO2-2x2x2-coord-3.inp -77.461096471996257 OK ( 0.70 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422846 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-7-1 (40 of 242) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/DFTB/regtest-scc (50 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413112 OK ( 15.32 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554336177 OK ( 15.52 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714797618 OK ( 17.40 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607666090 OK ( 15.21 sec) G0W0_H2O_PBE_periodic.inp -17.143194694014234 OK ( 25.43 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 14.65 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390689620 OK ( 15.70 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113826828 OK ( 13.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gw (42 of 242) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/DFTB/regtest-scc-2 (51 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kp-1 c_1.inp -45.10384660417801 OK ( 4.29 sec) c_2.inp -45.68042106170805 OK ( 9.34 sec) c_3.inp -45.66762356228020 OK ( 5.75 sec) c_4.inp -45.66762356228017 OK ( 5.48 sec) c_5.inp -46.02680478900355 OK ( 3.70 sec) c_6.inp -45.65758013574602 OK ( 3.81 sec) c_gapw.inp -302.06260708401061 OK ( 6.37 sec) c_gapwxc.inp -45.66746891705008 OK ( 5.23 sec) cn_1.inp -49.27303752713694 OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kp-1 (46 of 242) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-3 (52 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589118 OK ( 11.22 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082865025 OK ( 21.18 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 5.37 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 8.47 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905329 OK ( 26.32 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257216 OK ( 42.63 sec) O2-triplett-ADMMS.inp -31.21968910698004 OK ( 11.23 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-qps (44 of 242) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot (53 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 21.64 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 22.43 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 20.87 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 21.08 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 19.46 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-slab (48 of 242) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-1 (54 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.39 sec) base2.inp -4.08611630192434 OK ( 5.51 sec) base3.inp -4.08519715577319 OK ( 8.71 sec) str1.inp -4.08612900850098 OK ( 6.39 sec) str2.inp -32.67544573650540 OK ( 28.41 sec) str3.inp -4.08521550626913 OK ( 29.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/DFTB/regtest-scc-2 (51 of 242) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-2-1 (55 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498941 OK ( 11.25 sec) H-B3LYP-q1.inp 2.5421530016 OK ( 10.08 sec) O-B97-q6.inp 0.0006817004 OK ( 11.02 sec) O-PBE0-q6.inp 2055.4452052216 OK ( 18.32 sec) O_KG.inp 0.9385716530E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.12 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.35 sec) C_nlcc_3.inp 21.5244590824 OK ( 5.37 sec) C_nlcc_4.inp 1225.9997759716 OK ( 28.88 sec) upf1.inp -5.352864657647 OK ( 0.75 sec) upf2.inp -5.363886120382 OK ( 0.68 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.15 sec) ecp3.inp -14.882766372377 OK ( 0.12 sec) C_basis1.inp -37.747721651890 OK ( 0.28 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.32 sec) C_grb.inp -5.360945665362 OK ( 0.44 sec) Li_NLCC.inp 0.5527955347 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-pseudo (49 of 242) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rtp-3 (56 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673133 OK ( 27.16 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 14.94 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 11.01 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 15.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-2-1 (55 of 242) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-vdw-corr-3 (57 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 1.93 sec) ch2o-2.inp -5.75087368892707 OK ( 1.30 sec) ch2o-3.inp -5.75463060809440 OK ( 2.23 sec) H+.inp 0.23499952945092 OK ( 0.89 sec) ch2o-4.inp -5.75087369849486 OK ( 2.37 sec) ch2o-5.inp -5.75463063389099 OK ( 3.54 sec) ch2o.inp -5.75087391751537 OK ( 1.41 sec) ch2o-r.inp -5.75087391754637 OK ( 1.20 sec) ch2o-p.inp -5.75087391754637 OK ( 0.94 sec) co.inp -5.04980895105760 OK ( 1.29 sec) h2o-1.inp -130.55701160134805 OK ( 3.08 sec) h2o-2.inp -130.54671457543000 OK ( 2.82 sec) h2o-3.inp -130.53135445145836 OK ( 4.04 sec) h2o-4.inp -130.55701202522701 OK ( 3.47 sec) h2o.inp -130.41378131485649 OK ( 1.99 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 4.00 sec) ch2o-ot1.inp -5.75817760657268 OK ( 2.63 sec) ch2o-ot2.inp -5.60300975790436 OK ( 2.53 sec) ch2o-ot3.inp -5.74238713882779 OK ( 2.38 sec) ch2o-ot4.inp -5.71482283252281 OK ( 2.47 sec) ch2o-ot6.inp -5.72519022607778 OK ( 2.35 sec) h2o-5.inp -130.55701160134808 OK ( 3.63 sec) test-lsd.inp -5.75878702495208 OK ( 3.15 sec) fa_atprop.inp -5.75463073188988 OK ( 1.60 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.85 sec) h2o_atprop.inp -130.55609411129305 OK ( 5.95 sec) h2o_md.inp -130.43511524968503 OK ( 4.91 sec) h2o_emd.inp -4.06522754234820 OK ( 5.20 sec) h2o_rtp.inp -4.06552855730937 OK ( 3.16 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 8.51 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 4.55 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.38 sec) h2o_disp1.inp -130.41378131485652 OK ( 2.51 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.06 sec) h2o_disp3.inp -130.76542984866683 OK ( 5.33 sec) h2o-6.inp -131.25337252595813 OK ( 6.03 sec) h2o-7.inp -131.26536755467666 OK ( 6.97 sec) h2o-atprop1.inp -130.77763634728424 OK ( 6.17 sec) h2o-atprop2.inp -131.68099550861831 OK ( 6.06 sec) h2o-atprop3.inp -131.33465894123023 OK ( 4.73 sec) c_kp1.inp -13.76936383448731 OK ( 5.46 sec) c_kp2.inp -13.76786043591555 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/DFTB/regtest-scc (50 of 242) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-opt (58 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 1.21 sec) H+.TI.inp 0.01842623370778 OK ( 0.81 sec) He2H-.inp -0.64219584509871 OK ( 0.86 sec) H+-bloechl.inp 0.01842328533391 OK ( 0.73 sec) He2H-bloechl-md.inp -0.53855807719392 OK ( 1.17 sec) He2H-bloechl.inp -0.33998448719868 OK ( 0.86 sec) H2O-bloechl.inp -17.15579833538230 OK ( 3.52 sec) H2O-bloechl-Spl.inp -17.15578542659982 OK ( 3.78 sec) H2O-bloechl-restraint.inp -17.14839328274294 OK ( 3.54 sec) CN.inp 0.751382 OK ( 2.50 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.63 sec) 2H2O_bsse.inp -0.000221 OK ( 5.15 sec) 2H2O_bsse_r.inp -0.000221 OK ( 4.20 sec) 3H2O_bsse.inp -1.271091 OK ( 7.85 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 7.05 sec) OH-H2O-bsse.inp -0.112213 OK ( 18.50 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 3.63 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 3.29 sec) H2O-ref-1.inp -17.14023455321826 OK ( 2.53 sec) H2O-ref-2.inp -17.14023455852143 OK ( 2.50 sec) H2O-ata.inp -17.14619634734482 OK ( 3.64 sec) CN-lowdin.inp 1.000000 OK ( 2.96 sec) H-ROKS.inp -0.47437344090953 OK ( 1.79 sec) N-ROKS.inp -9.72861898224371 OK ( 2.06 sec) O2-ROKS.inp -31.86289250210089 OK ( 5.51 sec) H+solv1.inp -0.10460403923646 OK ( 2.75 sec) H2O-solv.inp -14.76967241572268 OK ( 4.39 sec) H2O-solv2.inp -14.76967241572269 OK ( 5.15 sec) H2O-xc_none.inp -13.34544335665425 OK ( 3.64 sec) dynamics.inp -15.53408184160872 OK ( 2.67 sec) CH3OH.inp - OK ( 5.65 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 3.98 sec) rsgrid-dist-3.inp -16.47649111001206 OK ( 7.44 sec) dynamics-2.inp -17.19699427513455 OK ( 4.07 sec) ghost_overlap.inp -17.10554013166117 OK ( 3.34 sec) ghost_overlap_vdw.inp -17.10561530236845 OK ( 3.01 sec) NO2-mulliken.inp 1.000000 OK ( 3.52 sec) NO2-lowdin.inp 1.000000 OK ( 4.72 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 2.96 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 7.06 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571112 OK ( 27.90 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-3 (52 of 242) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-block (59 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863472 OK ( 5.96 sec) argon06.inp -85.19494678034604 OK ( 3.59 sec) argon07.inp -85.02985035983616 OK ( 5.82 sec) argon08.inp -85.02799062154799 OK ( 5.47 sec) argon09.inp -85.03363749232174 OK ( 3.79 sec) argon10.inp -85.03362446785529 OK ( 3.84 sec) argon11.inp -84.67837136853494 OK ( 6.01 sec) argon12.inp -84.67843111943688 OK ( 8.03 sec) argon13.inp -84.82011487853097 OK ( 5.78 sec) argon14.inp -84.69943317947255 OK ( 2.55 sec) argon-beef.inp -42.46387625350553 OK ( 7.81 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.69 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.42 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.49 sec) dftd3bj_t4.inp -84.2983390350 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-vdw-corr-3 (57 of 242) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ls-rtp (60 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 4.24 sec) C2H4.inp -13.40449179372095 OK ( 9.16 sec) He2_ddapc_constraint.inp -5.12409717641073 OK ( 4.04 sec) He2_ddapc_constraint-2.inp -45.93918787081273 OK ( 4.06 sec) He2_ddapc_constraint-3.inp -6.83736408093644 OK ( 4.53 sec) He2_none.inp -5.14307655580281 OK ( 3.25 sec) He2_none_full_all.inp -5.14633419449016 OK ( 5.00 sec) He2_none_full_single.inp -5.14635296460520 OK ( 4.47 sec) He2_none_full_inverse.inp -5.14635321446239 OK ( 4.16 sec) He2_lumos.inp - OK ( 16.37 sec) H2O-geo-ot-evals.inp -16.79779859561379 OK ( 5.07 sec) H2O-geo-ot-mols.inp -33.56384349081984 OK ( 8.73 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 8.61 sec) H2O-geo-pdos.inp -17.11090886162138 OK ( 7.09 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 11.92 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083328 OK ( 16.57 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 11.65 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 15.03 sec) sic_ddapc_rt.inp -13.49756230183508 OK ( 7.84 sec) He2_ddapc_constraint-4.inp -5.11306984458378 OK ( 4.16 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.75 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 6.50 sec) sic_energy.inp -16.68885651350377 OK ( 5.25 sec) C2H4-elf.inp -13.40989428665441 OK ( 5.89 sec) He_a_xyz.inp -2.79892971636464 OK ( 1.47 sec) He_a_xz.inp -2.79892418663782 OK ( 1.44 sec) He_a_yz.inp -2.79892418663782 OK ( 1.53 sec) He_a_xy.inp -2.79892418663782 OK ( 1.55 sec) He_a_x.inp -2.79893091482718 OK ( 1.38 sec) He_a_y.inp -2.79893091482718 OK ( 1.23 sec) He_a_z.inp -2.79893091482718 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot (53 of 242) done in 251.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/SE/regtest-force-mixing (61 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 14.17 sec) wfn_mix_1.inp -16.04727679179067 OK ( 8.92 sec) wfn_mix_2.inp -17.19408422718463 OK ( 19.39 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 17.02 sec) wfn_mix_loc-1.inp -16.86459883778985 OK ( 6.92 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 15.91 sec) wfn_mix_loc_mark-1.inp -16.75084004876539 OK ( 6.47 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 19.14 sec) H2O-delta-01.inp -16.81088193410585 OK ( 13.92 sec) H2O-delta-02.inp -17.17819891050733 OK ( 8.79 sec) H2O-delta-03.inp -16.81088185881393 OK ( 14.15 sec) H2O-delta-04.inp -17.17819854564470 OK ( 8.89 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 17.02 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rtp-3 (56 of 242) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-xc (62 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 2.07 sec) NO2_lsd.inp -41.80953286582599 OK ( 3.94 sec) Ar-2.inp -21.04944232945006 OK ( 1.79 sec) Ar-3.inp -21.04610871679237 OK ( 1.60 sec) H2O_tddfpt.inp - OK ( 14.79 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 19.45 sec) Ar-4.inp -21.02354170107187 OK ( 2.81 sec) Ar-5.inp -20.99356122928001 OK ( 1.75 sec) pyridine.inp -57.88808977114641 OK ( 3.53 sec) Ar-12.inp -20.98454527375586 OK ( 1.25 sec) Ar-6.inp -63.10192148105189 OK ( 1.38 sec) Ar-7.inp -63.10192148105185 OK ( 1.59 sec) Ar-8.inp -63.10192148105187 OK ( 1.54 sec) Ar-9.inp -63.29915444324065 OK ( 2.00 sec) Ar-10.inp -63.29916456439324 OK ( 1.66 sec) Ar-11.inp -63.29916456439325 OK ( 1.87 sec) Ar-13.inp -21.19887771998747 OK ( 3.01 sec) K2.inp -0.37652979291129 OK ( 1.84 sec) H2.inp -1.06345574964568 OK ( 1.18 sec) H2O-geoopt.inp -17.15265558923487 OK ( 3.19 sec) H2O-fixed.inp -17.15247383311388 OK ( 2.73 sec) h2o_dip_berry.inp 2.91646301 OK ( 3.94 sec) h2o_dip_iso.inp 2.88539751 OK ( 3.66 sec) H2-inpp.inp - OK ( 1.22 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.58 sec) core_pp_1.inp -17.06757316657722 OK ( 1.58 sec) core_pp_2.inp -16.52445511125475 OK ( 2.46 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 1.15 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.78 sec) Ar-fine-1.inp -21.10344502369164 OK ( 1.24 sec) H2O-none.inp -17.64549062021285 OK ( 1.40 sec) H2O-noheader.inp -17.64549062021285 OK ( 1.73 sec) h4.t1.inp -2.09271001057167 OK ( 1.21 sec) h4.t2.inp -1.16908577342979 OK ( 1.29 sec) h4.t3.inp -2.02728809228231 OK ( 1.26 sec) h4.t4.inp 2.20545334176723 OK ( 1.15 sec) h4.t5.inp -2.09271001057167 OK ( 1.22 sec) h2.t1.inp -1.13667556231480 OK ( 5.29 sec) h2.t2.inp -1.13667556231480 OK ( 5.92 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 14.60 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 2.38 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 2.27 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 1.88 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 2.05 sec) Ne_debug.inp -34.33457110273913 OK ( 4.37 sec) ghost_md.inp 0.00000000000000 OK ( 1.95 sec) hf.inp -19.51410572370437 OK ( 5.68 sec) He_PBE.inp -1.14398524502663 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-1 (54 of 242) done in 241.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-wfn-fitting (63 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414316 OK ( 10.31 sec) H2-block-02.inp -5.92585104414316 OK ( 9.58 sec) H2-block-03.inp -5.92585104414316 OK ( 9.77 sec) H2-block-04.inp -5.92585104414316 OK ( 9.50 sec) H2-block-05.inp -6.05772455347403 OK ( 3.30 sec) H2-block-06.inp -5.79943194406139 OK ( 15.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-block (59 of 242) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-tddfpt (64 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 50.08 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 14.88 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/SE/regtest-force-mixing (61 of 242) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-libxc (65 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.82 sec) geo_opt_cg_2pnt.inp -35.282422123859654 OK ( 1.00 sec) geo_opt_cg_fit.inp -35.282422125840093 OK ( 1.45 sec) geo_opt_cg_gold.inp -35.282422125930694 OK ( 1.34 sec) geo_opt_lbfgs.inp -35.282422125160920 OK ( 0.80 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.31 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340697 OK ( 1.52 sec) cell_opt_direct_cg_gold.inp -35.644084195146668 OK ( 2.79 sec) cell_opt_direct_lbfgs.inp -35.644084204233337 OK ( 1.03 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653543 OK ( 3.28 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152124428 OK ( 2.02 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937922 OK ( 4.29 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204727058 OK ( 3.77 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084191802250 OK ( 1.53 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.02 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241943 OK ( 1.00 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 1.87 sec) cs_geo_opt_cg_gold.inp -34.165775835825670 OK ( 1.64 sec) cs_geo_opt_lbfgs.inp -34.165775670048291 OK ( 0.74 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 1.18 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049062 OK ( 1.27 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578726 OK ( 2.41 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212157 OK ( 0.94 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767862 OK ( 1.61 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395738528473 OK ( 1.42 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859428229 OK ( 2.28 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864490689 OK ( 1.74 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395814428633 OK ( 1.46 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867267094 OK ( 0.96 sec) cell_sym_cubic.inp -129.122479134364823 OK ( 2.42 sec) cell_sym_hexagonal.inp -129.052065340017066 OK ( 2.63 sec) cell_sym_monoclinic.inp -129.286370295687817 OK ( 2.73 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702910381 OK ( 2.28 sec) cell_sym_none.inp -129.286370336374006 OK ( 2.67 sec) cell_sym_orthorhombic.inp -129.286369453662900 OK ( 2.54 sec) cell_sym_rhombohedral.inp -129.034371050829122 OK ( 2.29 sec) cell_sym_tetragonal_ab.inp -129.236924337352434 OK ( 2.47 sec) cell_sym_tetragonal_ac.inp -129.221951265839891 OK ( 2.22 sec) cell_sym_tetragonal_bc.inp -129.123186086819715 OK ( 2.17 sec) cell_sym_tetragonal.inp -129.236924333921110 OK ( 2.33 sec) cell_sym_triclinic.inp -129.286370337772297 OK ( 2.76 sec) cell_opt_constraint_none.inp -1210.562919201604018 OK ( 1.44 sec) cell_opt_constraint_xy.inp -1210.460826328727990 OK ( 1.72 sec) cell_opt_constraint_z.inp -1210.524637046919224 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-opt (58 of 242) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-2-2 (66 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055452 OK ( 8.45 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 6.44 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 4.61 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 3.13 sec) H2O-ls-rtp.inp -17.08907732640688 OK ( 5.98 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640688 OK ( 2.91 sec) H2O-ls-emd-scf-restart.inp -17.08906866055451 OK ( 3.20 sec) H2O-ls-emd-mcweeny.inp -17.08906866055447 OK ( 6.98 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336020 OK ( 3.07 sec) emd-KG.inp -18.11820168793887 OK ( 4.01 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 3.62 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.54 sec) H2O-ls-emd-mixing.inp -17.08894042535840 OK ( 11.68 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 32.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ls-rtp (60 of 242) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-1 (67 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.04 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.05 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.04 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.06 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.04 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.04 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.08 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.05 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.05 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.05 sec) 1H2_PBE.inp -1.15888443194966 OK ( 12.55 sec) 3H2_PBE.inp -0.79527067237464 OK ( 21.12 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 14.13 sec) 3H2_PBEsol.inp -0.77570074529718 OK ( 26.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-xc (62 of 242) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-6-2 (68 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072637 OK ( 14.28 sec) CH3-PBE0.inp -7.36936246289287 OK ( 12.21 sec) CH3-PBE0_TC.inp -7.35880126708428 OK ( 20.05 sec) CH4-HSE06.inp -8.07752172778361 OK ( 11.47 sec) CH4-PBE0.inp -8.07859057522353 OK ( 11.32 sec) CH4-PBE0_TC.inp -8.06493647353880 OK ( 13.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-wfn-fitting (63 of 242) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-12 (69 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 8.45 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 7.53 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 7.26 sec) si8_noort_broy_wc_direct_ene.inp 555.1772187915 OK ( 7.87 sec) si8_lsd_broy_stm.inp -30.92831595105480 OK ( 5.01 sec) si8_lsd_broy_wc_ene.inp 1440.4657846305 OK ( 4.50 sec) si8_lsd_broy_wc.inp 2032.3804970459 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-6-2 (68 of 242) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lvlshift (70 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886949 OK ( 35.24 sec) H2O_mixed_periodic_planar.inp -17.23057683721553 OK ( 34.44 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 16.18 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-2-2 (66 of 242) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-plus_u (71 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 5.44 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 12.90 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 13.52 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 18.42 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 4.22 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997493 OK ( 4.42 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 17.71 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 3.74 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 17.28 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 8.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-libxc (65 of 242) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-1-3 (72 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 8.87 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 7.80 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 7.80 sec) c2h2-gpw-off.inp 0.261219 OK ( 7.60 sec) c2h2-gpw-reduce.inp -12.47387109222238 OK ( 7.65 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.35 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 8.64 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lvlshift (70 of 242) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-4 (73 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 10.56 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 8.93 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 3.87 sec) Ar_spatial_dep_dielec.inp -33.08869360710987 OK ( 11.02 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 17.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-1-3 (72 of 242) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-1 (74 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 12.62 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 15.01 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 25.85 sec) NO_tddfpt-t-1.inp 0.370446E+00 OK ( 24.22 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 12.54 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 13.58 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 23.64 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 12.62 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 15.20 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 20.77 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 24.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-tddfpt (64 of 242) done in 222.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gw-ic-model (75 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271771 OK ( 1.32 sec) H2O-qmmm-gauss-1.inp -16.70851092183910 OK ( 6.66 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 2.08 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 2.34 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 4.15 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 2.03 sec) H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 2.29 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 2.20 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 2.01 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 2.05 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.84 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.59 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 2.06 sec) H2O-qmmm-gauss-13.inp -16.67363982385442 OK ( 2.59 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 3.76 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.74 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.23 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.07 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 3.14 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 4.03 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 4.38 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 24.63 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 32.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-1 (67 of 242) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-md (76 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.27 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.59 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.65 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.66 sec) water_massive.inp -0.643671130284E+01 OK ( 1.21 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.70 sec) acn-3.inp - OK ( 1.19 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.75 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.61 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.67 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.71 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.25 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.30 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.03 sec) test_pair.inp -0.138093943980071 OK ( 0.18 sec) test_ub1.inp 3.217393655177664 OK ( 0.06 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 1.07 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.39 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.65 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.39 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.65 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.65 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.23 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.28 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.25 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.56 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.38 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.12 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.13 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.25 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.18 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.59 sec) interface.inp -0.582242994901E+00 OK ( 0.61 sec) interface-2.inp - OK ( 0.56 sec) mfi_geo.inp 0.1229559807 OK ( 0.74 sec) mfi_geo2.inp 0.0119785072 OK ( 1.08 sec) mfi_geo3.inp 0.0000039863 OK ( 1.23 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.52 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.54 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.50 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.56 sec) argon_opt_cell.inp -0.1961398010 OK ( 6.40 sec) argon_opt_cell_ks.inp -0.1951755586 OK ( 4.59 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.75 sec) Si_tersoff.inp -4.9278652447 OK ( 1.36 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.94 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.89 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.14 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.16 sec) ch4legendre.inp 0.000337730329915 OK ( 0.05 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-12 (69 of 242) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-1 (77 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 12.19 sec) IC_wavefunction_update.inp -2.50 OK ( 16.00 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gw-ic-model (75 of 242) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-mp2 (78 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133892 OK ( 4.20 sec) H2O-rks-otcg.inp 0.00810424611656 OK ( 5.29 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 4.11 sec) H2O-uks-otcg.inp 0.00708256763363 OK ( 7.57 sec) H2O-rks-diag-mulliken.inp 0.04016461184323 OK ( 4.16 sec) H2O-rks-otcg-mulliken.inp 0.04016161503570 OK ( 5.44 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 4.11 sec) H2O-uks-otcg-mulliken.inp 0.04340807278253 OK ( 7.12 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 4.21 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 6.18 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 5.05 sec) H2O-uks-otcg-lowdin.inp 0.03279099851076 OK ( 6.51 sec) H2O-rks-u_ramping.inp 0.04016157927823 OK ( 8.49 sec) H2O-uks-u_ramping.inp 0.04016672581453 OK ( 13.45 sec) H2O-rks-u_ramping_reset.inp 0.04016030388779 OK ( 11.21 sec) H2O-uks-u_ramping_reset.inp 0.04016518527924 OK ( 16.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-plus_u (71 of 242) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-2 (79 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 6.05 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 6.60 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 6.50 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 6.92 sec) MD-1.inp -8.09070010110669 OK ( 17.95 sec) MD-2_OT.inp -8.08815690719691 OK ( 17.63 sec) MD-2_no_OT.inp -8.08817594712668 OK ( 17.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-4 (73 of 242) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nonortho (80 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653606 OK ( 13.40 sec) almo-md-full-x-then-scf.inp -136.986095053499213 OK ( 20.39 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 9.38 sec) xalmo-scf-md.inp -136.705599282831656 OK ( 13.65 sec) almo-md.inp -136.622582483465862 OK ( 9.17 sec) almo-md-wannier.inp -136.473478972490170 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-md (76 of 242) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-4 (81 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712697 OK ( 13.01 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 8.50 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834592 OK ( 12.12 sec) RI_MP2_CH3.inp -7.284101370683136 OK ( 9.80 sec) opt_basis_O_ext_init.inp -0.09704622683405 OK ( 9.93 sec) opt_basis_O_auto_gen.inp -0.09700204801723 OK ( 10.41 sec) opt_basis_O_num_func.inp -0.09706583876853 OK ( 10.37 sec) RI_MP2_CH3_auto.inp -7.284024028956106 OK ( 9.90 sec) RI_MP2_H2O_svd.inp -17.049450983959130 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-mp2 (78 of 242) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/SE/regtest (82 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nonortho graphite.inp -0.192814784455E+02 OK ( 3.43 sec) graphite2.inp -0.192700098662E+02 OK ( 3.58 sec) graphite3.inp -0.192814784490E+02 OK ( 3.48 sec) graphite-stm.inp - OK ( 14.59 sec) graphite-lumo.inp -15.517030 OK ( 6.04 sec) graph_b111.inp 2.15955388E+01 OK ( 10.53 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 11.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nonortho (80 of 242) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-7-2 (83 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 2.13 sec) H2_pao_exp.inp -1.160920889690758 OK ( 25.37 sec) H2_pao_fock.inp -1.160920879091182 OK ( 23.13 sec) H2_pao_rotinv.inp -1.160920882471556 OK ( 6.65 sec) H2_pao_gth.inp -1.160920853944746 OK ( 13.53 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 7.62 sec) H2_pao_exp_checkgrad.inp - OK ( 4.26 sec) H2_pao_fock_checkgrad.inp - OK ( 7.18 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.11 sec) H2_pao_gth_checkgrad.inp - OK ( 13.88 sec) H2_pao_fock_checkforces.inp - OK ( 4.59 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.81 sec) H2O_hybrid_ML.inp -17.187378917492808 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-1 (77 of 242) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-uks-1 (84 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 6.80 sec) almo-no-deloc.inp -137.557304848837731 OK ( 6.16 sec) s-almo-no-deloc.inp -376.100811006942308 OK ( 14.36 sec) FH-chain.inp -98.108319996672265 OK ( 7.63 sec) ion-pair.inp -115.006279649268961 OK ( 34.62 sec) LiF.inp -127.539319485642693 OK ( 13.05 sec) zero-electron-frag.inp -98.728605260047374 OK ( 13.85 sec) matrix-iterate.inp -127.379124535900814 OK ( 12.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-2 (79 of 242) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-periodic (85 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-1 Ac.inp -24338.791030114251 OK ( 0.13 sec) Ag.inp -5315.691187428895 OK ( 0.37 sec) Al.inp -242.815232497788 OK ( 0.22 sec) Am.inp -30427.792798442479 OK ( 0.44 sec) Ar.inp -526.694446799817 OK ( 0.25 sec) As.inp -2260.822276847673 OK ( 0.35 sec) At.inp -21838.167125322827 OK ( 0.10 sec) Au.inp -19017.203789898373 OK ( 0.14 sec) Ba.inp -8135.267022793058 OK ( 0.16 sec) Be.inp -12.028666750855 OK ( 0.10 sec) Bi.inp -21538.492056252839 OK ( 0.57 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137114 OK ( 0.25 sec) Br.inp -2573.230344502085 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522530 OK ( 0.05 sec) Ce.inp -7580.953295739658 OK ( 0.20 sec) Cf.inp -32945.088998311207 OK ( 0.13 sec) C.inp -37.800453482379 OK ( 0.22 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504855939 OK ( 0.17 sec) Co.inp -1380.064008932945 OK ( 0.24 sec) Cr.inp -1048.280115347602 OK ( 0.23 sec) Cs.inp -7783.852858867027 OK ( 0.36 sec) Cu.inp -1660.947580362267 OK ( 0.42 sec) Dy.inp -12424.359254432440 OK ( 0.28 sec) Er.inp -13365.376348109767 OK ( 0.28 sec) Es.inp -28975.418149043609 OK ( 0.05 sec) Eu.inp -11038.900942216289 OK ( 0.27 sec) Fe.inp -1269.185907354050 OK ( 0.10 sec) F.inp -24.155930244393 OK ( 0.09 sec) Fm.inp -31274.345815344732 OK ( 0.27 sec) Fr.inp -24256.533496930653 OK ( 0.27 sec) Ga.inp -141.305136524844 OK ( 0.09 sec) Gd.inp -10382.687670791609 OK ( 0.20 sec) Ge.inp -2076.605271023549 OK ( 0.46 sec) He.inp -2.855160426154 OK ( 0.06 sec) Hf.inp -14315.157855084757 OK ( 0.23 sec) Hg.inp -18489.969415112217 OK ( 0.55 sec) H.inp -0.457648648451 OK ( 0.05 sec) Ho.inp -12061.463640656404 OK ( 0.30 sec) I.inp -6277.337937891349 OK ( 0.04 sec) In.inp -5742.002592064526 OK ( 0.34 sec) Ir.inp -16809.392853649344 OK ( 0.38 sec) K.inp -599.894767798057 OK ( 0.05 sec) Kr.inp -1202.238539503373 OK ( 0.09 sec) La.inp -8907.178393448079 OK ( 0.12 sec) Li.inp -7.448964316275 OK ( 0.06 sec) Lr.inp -33560.761446558703 OK ( 0.17 sec) Lu.inp -13847.754838320006 OK ( 0.14 sec) Md.inp -32034.920390459134 OK ( 0.16 sec) Mg.inp -199.838235999813 OK ( 0.04 sec) Mn.inp -1148.426745992361 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.15 sec) Na.inp -162.164361900050 OK ( 0.50 sec) Nb.inp -3788.706944734604 OK ( 0.20 sec) Nd.inp -9285.360557295484 OK ( 0.47 sec) Ne.inp -128.741292431383 OK ( 0.41 sec) Ni.inp -1507.584369129007 OK ( 0.35 sec) N.inp -54.324392743876 OK ( 0.13 sec) No.inp -32781.062987846992 OK ( 0.12 sec) Np.inp -26324.227023421885 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.11 sec) Os.inp -16293.593739778864 OK ( 0.22 sec) Pa.inp -25009.637645804334 OK ( 0.22 sec) Pb.inp -19523.620036653618 OK ( 0.36 sec) Pd.inp -4937.941493761921 OK ( 0.41 sec) P.inp -341.025422074613 OK ( 0.63 sec) Pm.inp -9651.249736044914 OK ( 0.24 sec) Po.inp -20670.502303047539 OK ( 0.28 sec) Pr.inp -8895.969300207920 OK ( 0.20 sec) Pt.inp -16995.855824396454 OK ( 0.23 sec) Pu.inp -27028.459891878912 OK ( 0.44 sec) Ra.inp -14723.104398983774 OK ( 0.13 sec) Rb.inp -2936.319637163680 OK ( 0.46 sec) Re.inp -15779.783125021448 OK ( 0.14 sec) Rh.inp -4682.991529519682 OK ( 0.09 sec) Rn.inp -21819.776384259352 OK ( 0.47 sec) Ru.inp -4438.882360361499 OK ( 0.25 sec) Sb.inp -6310.230407621429 OK ( 0.23 sec) Sc.inp -758.665287388327 OK ( 0.20 sec) Se.inp -2401.120959563849 OK ( 0.28 sec) Si.inp -289.360567005379 OK ( 0.27 sec) S.inp -398.093297681921 OK ( 0.25 sec) Sm.inp -10038.122558654832 OK ( 0.47 sec) Sn.inp -6019.814831869669 OK ( 0.24 sec) Sr.inp -3129.388218546497 OK ( 0.23 sec) Ta.inp -14795.474901677388 OK ( 0.26 sec) Tb.inp -11229.649115708396 OK ( 0.18 sec) Tc.inp -4206.714144398876 OK ( 0.13 sec) Te.inp -6614.277191170429 OK ( 0.35 sec) Th.inp -24362.665311389985 OK ( 0.45 sec) Ti.inp -849.069869775763 OK ( 0.29 sec) Tl.inp -18964.980392422680 OK ( 0.17 sec) Tm.inp -12943.673231341269 OK ( 0.41 sec) U.inp -25598.130377186128 OK ( 0.68 sec) V.inp -941.660675122608 OK ( 0.14 sec) W.inp -15283.018032218426 OK ( 0.31 sec) Xe.inp -5307.534782330842 OK ( 0.21 sec) Yb.inp -13395.794054369188 OK ( 0.15 sec) Y.inp -3333.557345854172 OK ( 0.18 sec) Zn.inp -1699.535304184783 OK ( 0.09 sec) Zr.inp -3536.662607697584 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-1 (74 of 242) done in 209.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-4 (86 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-4 CO.inp -111.98853660284661 OK ( 2.27 sec) CO_xastpxfh.inp -92.34078808086251 OK ( 8.73 sec) CO_xastpxfh_locall.inp -92.76703520816152 OK ( 8.08 sec) CO_xastpxfh_150Ry.inp -92.84739365620317 OK ( 10.04 sec) CO_xastpxfh_pdos.inp -92.34078808086251 OK ( 13.37 sec) H2O_gpw.inp -17.10774257571116 OK ( 6.50 sec) Ne-BP.inp -128.04346037104079 OK ( 2.78 sec) H2O_gpw_full_gapw.inp -17.10774257571122 OK ( 6.64 sec) H2O_Onopaw.inp -17.10774257571112 OK ( 6.46 sec) H2O_allnopaw.inp -16.14000416612073 OK ( 11.81 sec) H2O_Hnopaw_pp.inp -14.67461511722610 OK ( 3.69 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.75 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.76 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.89 sec) H2O_Onopaw_gop.inp -17.10699808931051 OK ( 5.98 sec) Fe.inp -1169.32261586004256 OK ( 3.81 sec) H2O_constant_extpot_GAPW.inp -17.15693243216050 OK ( 4.57 sec) H2O_uniform_efield_GAPW.inp -17.15696477358611 OK ( 5.35 sec) O2_xas_beta_spin.inp -20.79715367779676 OK ( 7.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-4 (81 of 242) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw (87 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.64 sec) mol.inp -0.713831957463E+02 OK ( 18.12 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.72 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.82 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 1.05 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.89 sec) water_3_fdbg.inp -348.94150458005100 OK ( 2.82 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 2.96 sec) water_3_full.inp -12.8190719912 OK ( 2.17 sec) water_3_full_num.inp -12.8190719693 OK ( 1.99 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.96 sec) water_3_walls.inp -0.127764135533E+02 OK ( 5.21 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 5.41 sec) zwitt.inp -0.336338875788E+02 OK ( 7.51 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.36 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.38 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.10 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/SE/regtest (82 of 242) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-6 (88 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.87 sec) CH4-PBE0_TC.inp -7.94392207396074 OK ( 5.49 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 7.04 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 9.44 sec) CH4-PBE0_TC_LRC.inp -7.96099821194766 OK ( 6.53 sec) farming-1.inp - OK ( 11.01 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853580 OK ( 3.70 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 6.82 sec) wB97X-V.inp -1.11098988553660 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-4 (86 of 242) done in 74.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 7.59 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 8.30 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 7.76 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.35 sec) O2-UKS-NMR-5.inp 0.681807E+03 OK ( 8.24 sec) O2-UKS-NMR-6.inp 0.681848E+03 OK ( 8.38 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 8.32 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 8.40 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 7.36 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 7.99 sec) O2-UKS-NMR-11.inp 0.681850E+03 OK ( 8.19 sec) O2-UKS-NMR-12.inp 0.679902E+03 OK ( 7.94 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-uks-1 (84 of 242) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-cdft (90 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-1 (89 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501115 OK ( 4.08 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 3.85 sec) H2O-coul-0.inp -76.02314790926950 OK ( 3.89 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 6.49 sec) CH3-trunc-auto.inp -39.13005531258013 OK ( 6.02 sec) CH3-trunc-1.inp -39.36116309763645 OK ( 7.55 sec) CH3-trunc-auto-md.inp -0.387264302008E+02 OK ( 10.87 sec) CH3-coul-0.inp -39.39910229689083 OK ( 7.21 sec) h2o-respa.inp -76.02310918725317 OK ( 18.68 sec) h2o-respa_restart.inp -76.02267217093652 OK ( 14.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-periodic (85 of 242) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-2-2 (91 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.58 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422960 OK ( 0.76 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.79 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.81 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.99 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 1.00 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699536 OK ( 0.95 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 1.05 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.87 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410303 OK ( 0.90 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.86 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.94 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 1.08 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522460 OK ( 1.10 sec) UO2-switch2binary_restart-1.inp -77.426302152735062 OK ( 0.95 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.86 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.99 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 2.43 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 2.33 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 1.90 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.98 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232794 OK ( 0.87 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.74 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.91 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 2.24 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.83 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 1.69 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.85 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 2.05 sec) UO2-2x2x2-cascade-1.inp -77.223324647988392 OK ( 3.06 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.86 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114723 OK ( 0.85 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089582 OK ( 0.82 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.81 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.97 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.83 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.81 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377141 OK ( 0.94 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543715 OK ( 0.86 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.73 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915550 OK ( 1.00 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.87 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070523 OK ( 0.82 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067283 OK ( 0.82 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070608 OK ( 0.63 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853938 OK ( 1.22 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827848027 OK ( 0.84 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854677 OK ( 0.84 sec) UO2-4x4x4-fixd.inp -619.588154772237772 OK ( 1.21 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.60 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.74 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.05 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-7-2 (83 of 242) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-1 (92 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940728 OK ( 5.87 sec) HeH-water-cdft-state-1.inp - OK ( 10.68 sec) HeH-water-cdft-state-2.inp - OK ( 8.12 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 2.58 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 4.78 sec) HeH-water-mixed-cdft-3.inp -2.564762048049102 OK ( 5.86 sec) HeH-water-mixed-cdft-4.inp -2.564762048100590 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-cdft (90 of 242) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-1-1 (93 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 2.44 sec) H2O-gapw-all.inp -75.88129901176889 OK ( 2.35 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 2.26 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 2.31 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 3.00 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 2.90 sec) H2S-gapw.inp -11.26886317833734 OK ( 1.88 sec) HF_gapw_all_LB.inp -98.78814781394610 OK ( 2.31 sec) OF_gapw_all_lsd_LB.inp -174.10093735008661 OK ( 4.18 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.31 sec) He2-all.inp -5.00398521082518 OK ( 2.06 sec) He2-all-md.inp -5.02915069972335 OK ( 3.76 sec) H2O-gapw-gth-pvh.inp -17.16034506414225 OK ( 2.17 sec) H2O-gapw-all_noortho.inp -75.88145710711665 OK ( 2.68 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 2.32 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.29 sec) Be_GAPW.inp -14.78558413889250 OK ( 1.67 sec) Na_atom.inp -154.80563563671549 OK ( 6.82 sec) h2o_dist.inp -17.10541211310299 OK ( 3.06 sec) H2S-gapw-gop.inp -11.25667348915479 OK ( 3.80 sec) H2S-gapw-ot.inp -11.03318649903087 OK ( 4.15 sec) H2S-gapw-gop-ot.inp -11.25777225793721 OK ( 5.09 sec) xrd.inp - OK ( 2.57 sec) HF_gapw_TPSS.inp -100.48458714806397 OK ( 15.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw (87 of 242) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-4 (94 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725433898 OK ( 6.41 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 7.79 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 9.36 sec) Ar_mixed_cylindrical.inp -21.07447169544874 OK ( 10.31 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 4.42 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 3.99 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-1-1 (93 of 242) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kind (95 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 4.23 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.70 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.81 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 4.38 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.99 sec) no-gapw-1.inp 0.239535E+04 OK ( 8.21 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.59 sec) no-gapw-3.inp 0.135134E+05 OK ( 5.37 sec) no-gapw-4.inp 0.329469E+03 OK ( 7.65 sec) no-gapw-5.inp 0.163574E+05 OK ( 3.90 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.73 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.62 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 8.31 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 8.07 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.24 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.52 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.13 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.26 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 6.60 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.60 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.78 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-6 (88 of 242) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-polar (96 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.79 sec) h2o_LRraman_loc.inp 0.00915 OK ( 7.57 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.44 sec) H2O_md_polar.inp 0.63555 OK ( 17.18 sec) xTB_LRraman.inp 0.00624 OK ( 1.22 sec) xTB_LRraman_loc.inp 0.00868 OK ( 1.05 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-polar (96 of 242) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-5 (97 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005035 OK ( 14.02 sec) H2_dist_0.9_pao.inp -1.153696829898623 OK ( 13.94 sec) H2_dist_1.2_pao.inp -1.105593015894108 OK ( 10.79 sec) H2_dist_0.9_GP.inp -1.153605590903113 OK ( 1.74 sec) H2_dist_0.9_NN.inp -1.153602373732929 OK ( 3.13 sec) H2_dist_0.9_LAZY.inp -1.153510619354051 OK ( 1.56 sec) H2_GP_pot_checkforces.inp - OK ( 4.79 sec) H2_GP_overlap_checkforces.inp - OK ( 4.71 sec) H2_GP_r12_checkforces.inp - OK ( 5.76 sec) H2_LAZY_checkforces.inp - OK ( 5.37 sec) H2_NN_r12_checkforces.inp - OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-4 (94 of 242) done in 93.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kind ch2o_1.inp -22.56644338703044 OK ( 2.52 sec) ch2o_2.inp -22.56644338703040 OK ( 2.89 sec) ch2o_3.inp -59.93603129436875 OK ( 2.61 sec) ch2o_4.inp -59.93603129436865 OK ( 2.70 sec) ch2o_5.inp -22.56644338703041 OK ( 2.49 sec) ch2o_6.inp -59.93603129436875 OK ( 2.53 sec) ch2o_7.inp -22.56644338703041 OK ( 2.42 sec) ch2o_8.inp -22.56644338703040 OK ( 2.56 sec) ch2o_9.inp -22.56644338703041 OK ( 2.59 sec) H2_upf.inp -1.13501865812996 OK ( 4.75 sec) H2O_upf.inp -17.11481855701568 OK ( 9.28 sec) CH2O_upf.inp -22.74202569097705 OK ( 12.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-kind (95 of 242) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-1 (98 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257905 OK ( 14.27 sec) ZrF2-PM6.inp -986.05934590956451 OK ( 5.91 sec) Hg_cat.inp -17.60873200000000 OK ( 0.43 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 ( 0.21 sec) Fe2.inp -841.18110698087833 OK ( 0.97 sec) FeC.inp -545.05816363206452 OK ( 1.46 sec) FeH_1cat.inp -427.83088810217509 OK ( 1.19 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.88 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.84 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.09 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 13.67 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257905 OK ( 13.69 sec) CH3Cl2.inp -675.24590158166961 OK ( 3.44 sec) c2h5cl.inp -567.95662868872785 OK ( 20.02 sec) sio2.inp -655.26147156431898 OK ( 9.35 sec) stp1.inp -1789.84713338782581 OK ( 2.96 sec) stp2.inp -1866.80999960500640 OK ( 2.97 sec) stp3.inp -1830.57737362865964 OK ( 2.30 sec) stp4.inp -1855.59205973407916 OK ( 2.52 sec) stp6.inp -1789.84713338782581 OK ( 2.56 sec) scan_zn_1w_cp2k.inp -282.31129947389240 OK ( 4.03 sec) zn_1w_debug.inp -329.29454943594823 OK ( 17.17 sec) H2O-32.inp -10178.11028409540631 OK ( 2.68 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.88 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.84 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.85 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-2-2 (91 of 242) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-1 (100 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-2 (99 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 3.27 sec) H2O-print.inp -17.13993164015303 OK ( 7.79 sec) H2O-OT-1.inp -17.13993288492849 OK ( 4.64 sec) H2O-OT-2.inp -17.13993271168261 OK ( 5.14 sec) H2O-OT-3.inp -17.14010565282612 OK ( 7.82 sec) H2O-OT-4.inp -17.13983663781188 OK ( 4.03 sec) H2O-OT-5.inp -17.14028119979588 OK ( 3.65 sec) H2O-OT-6.inp -17.14023441029537 OK ( 5.99 sec) H2-1.inp -0.81434928939886 OK ( 2.27 sec) H2-2.inp -0.80551808334119 OK ( 2.12 sec) H2-3.inp -0.81893458480537 OK ( 2.32 sec) Ar-14.inp -20.95260103651541 OK ( 1.32 sec) Ar-15.inp -20.94915328744441 OK ( 3.01 sec) Ar-16.inp -20.95260103651541 OK ( 1.29 sec) Ar-17.inp -20.94915310647808 OK ( 2.48 sec) Ar-18.inp -20.95260103651541 OK ( 1.53 sec) Ar-19.inp -20.94915329488926 OK ( 2.83 sec) Ar-20.inp -20.95260103651541 OK ( 1.35 sec) Ar-21.inp -20.94915329581158 OK ( 2.51 sec) H2O-7.inp -16.61131961071498 OK ( 2.66 sec) H2O-8.inp -16.81098264028680 OK ( 5.96 sec) H2O-9.inp -16.81101028499618 OK ( 5.65 sec) H2O-10.inp -16.81101154767018 OK ( 5.31 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 5.34 sec) H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 4.82 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 5.42 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 5.57 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 4.79 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 4.53 sec) H2O-bs_input.inp -17.13993294311398 OK ( 3.58 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 6.11 sec) H2O-broyden-2.inp -17.16049547859621 OK ( 5.76 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 6.83 sec) H2O-magnetic.inp 0.00000000 OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-1 (89 of 242) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-4 (101 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-1 CO.inp -110.24233125204688 OK ( 1.85 sec) CO_xastphh.inp -100.25171072119215 OK ( 7.14 sec) CO_xastphh_r.inp -90.51322995242272 OK ( 7.07 sec) CO_xastpfh.inp -79.09997117400128 OK ( 7.29 sec) CH3SH_xastpfh_overlap.inp -430.51912534155133 OK ( 26.72 sec) CH3SH_xastpfh_list.inp -430.51907934798243 OK ( 13.72 sec) c8_pmix_gapw_all.inp -302.63376739633441 OK ( 5.11 sec) c8_pmix_gapw_all_xashh.inp -297.77088288748519 OK ( 15.34 sec) c8_broy_gapw_all.inp -303.76231051465930 OK ( 1.82 sec) c8_broy_gapw_all_xashh.inp -296.95066303780618 OK ( 17.99 sec) CO_xastpfh_gsot.inp -79.09997113686438 OK ( 10.76 sec) CO_xastpflex.inp -104.77564814885459 OK ( 7.76 sec) CO_xastpflex_c0.3l0.7.inp -96.35021225653405 OK ( 6.56 sec) CO_xastpflex_c0.3.inp -96.24333752602381 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-1 (92 of 242) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-4 (102 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 8.81 sec) JAC_us.inp -0.123302841454E+03 OK ( 8.76 sec) JAC_gen.inp -0.125331681881E+03 OK ( 9.28 sec) arginine.inp 0.109450724370E+00 OK ( 0.30 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.24 sec) water_reord.inp 0.183700943310E-02 OK ( 1.22 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.81 sec) liquid.inp -0.857747949868E+02 OK ( 1.61 sec) wat125.inp -0.201482786158E+01 OK ( 0.92 sec) wat125_Tanneal.inp 125.767 OK ( 0.82 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.83 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.72 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.69 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.55 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.34 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.02 sec) acn-2.inp - OK ( 1.32 sec) H2OFe-5_75-2.inp - OK ( 0.72 sec) I3.inp 0.130398739829E+02 OK ( 0.68 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-5 (97 of 242) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-3 (103 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336559 OK ( 5.87 sec) almo-guess.inp -137.653042893416256 OK ( 8.46 sec) almo-scf.inp -137.652214083887714 OK ( 8.71 sec) almo-d.inp -85.963944793510151 OK ( 19.11 sec) almo-fullx.inp -137.653899517584335 OK ( 5.96 sec) almo-fullx-then-scf.inp -137.653043387705992 OK ( 7.63 sec) almo-then-wannier.inp -137.653091046048360 OK ( 7.66 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-1 (100 of 242) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sccs-2 (104 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549439 OK ( 12.02 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sccs-2 (104 of 242) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-3 (105 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.49 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.04 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106244 OK ( 0.86 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.86 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 0.99 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 1.29 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 0.87 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.43 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 1.80 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.42 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.22 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.23 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.61 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.48 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.19 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.55 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.16 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.35 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.67 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.49 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.59 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.66 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.85 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.94 sec) argon_atprop.inp -0.211229963864E+00 OK ( 2.61 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.73 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.35 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-4 (101 of 242) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hole-funct (106 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878441 OK ( 9.64 sec) CH3_GPW.inp -7.299545357465925 OK ( 14.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-3 (103 of 242) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/MC/regtest (107 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 5.65 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 4.74 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 5.61 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 7.01 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 4.47 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 5.94 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 6.36 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 5.39 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 5.78 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 6.93 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 5.62 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 6.96 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 5.03 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 5.62 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 13.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-1 (98 of 242) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-2 (108 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668897634 OK ( 6.66 sec) Al2O3.inp -202.455703790501957 OK ( 14.79 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 6.90 sec) Co_complex.inp -134.129933982297189 OK ( 10.38 sec) N3_rp_md.inp -270.165560049583178 OK ( 24.33 sec) N3_dp_md.inp -270.165693708854633 OK ( 23.42 sec) N3_rp_dp_md.inp -270.165612978419688 OK ( 24.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-4 (102 of 242) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-bs (109 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 5.91 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832470 OK ( 7.04 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 2.11 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 2.07 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 1.54 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729318 OK ( 3.95 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.74 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835058 OK ( 6.65 sec) CH_GV09_1.0.inp -4.43307760725233 OK ( 8.00 sec) H2O_GV09_1.0.inp -13.36025091212362 OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hole-funct (106 of 242) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-filtermat (110 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 2.20 sec) N3-2.inp -29.65932125330069 OK ( 4.58 sec) N3-3.inp -29.49104040692368 OK ( 4.97 sec) N3-4.inp -29.21393266860883 OK ( 4.83 sec) N3-5.inp -29.50636857428486 OK ( 5.62 sec) N3-6.inp -29.47155900785442 OK ( 4.69 sec) N3-7.inp -29.34245996479657 OK ( 5.53 sec) N3-8.inp -27.49588880554093 OK ( 5.35 sec) N3-9.inp -29.51855140018657 OK ( 4.90 sec) N3-10.inp -29.76885496572537 OK ( 4.61 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 2.67 sec) H2O-sic-ad-2.inp -16.19211475612122 OK ( 3.93 sec) H-1.inp -0.48747822927140 OK ( 1.37 sec) H-2.inp -0.48747588716604 OK ( 1.15 sec) H2O-1.inp -15.42239209734336 OK ( 3.68 sec) H2O.inp -17.16150637178163 OK ( 4.92 sec) H2O-dist-1.inp -34.28553811387586 OK ( 2.61 sec) H2O-dist-2.inp -34.28553811387586 OK ( 2.81 sec) H2O-dist-3.inp -34.28553811387584 OK ( 2.75 sec) H2O-dist-4.inp -34.28553811387587 OK ( 2.93 sec) H2O-dist-8.inp -33.47012389900128 OK ( 1.56 sec) H2_trip.inp -0.71619563505473 OK ( 1.84 sec) C-sic-1.inp -5.25260234791279 OK ( 2.88 sec) C-sic-2.inp -5.28420620593519 OK ( 2.40 sec) C_ot.inp -5.33746454516253 OK ( 2.08 sec) C_fermi.inp -5.34109284627945 OK ( 1.70 sec) Al_fermi.inp -8.17296838750618 OK ( 3.18 sec) H2O-plan-2.inp - OK ( 4.36 sec) H2O-plan-3.inp - OK ( 6.62 sec) H2O-broy.inp -15.92280592861539 OK ( 3.98 sec) H2O-dist-17.inp -33.47012389900128 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-2 (99 of 242) done in 164.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.65 sec) MC_QS_restart.inp -51.34909000 OK ( 3.83 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.47 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.28 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.00 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.47 sec) virial.inp -.723498E+03 OK ( 0.81 sec) hmc.inp -2.49775342 OK ( 9.01 sec) MC_QS_cluster.inp -123.50714373337345 OK ( 21.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/MC/regtest (107 of 242) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-7 (112 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-4 (111 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 2.30 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 2.11 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 1.82 sec) H2_curvy-1.inp -27.808687287777065 OK ( 2.30 sec) H2_curvy-2.inp -27.808687287777065 OK ( 4.29 sec) H2_curvy-3.inp -27.808687287777069 OK ( 2.35 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 3.42 sec) H2O-ewindow-01.inp -17.178459065016828 OK ( 7.09 sec) H2O-dft-ecube.inp -51.496123150108929 OK ( 8.35 sec) H2O-dipole.inp 0.48621123 OK ( 4.39 sec) H2O-restart-write.inp -51.496123150108936 OK ( 6.17 sec) H2O-restart-read.inp -51.496123419141611 OK ( 4.80 sec) H2O-restart-read-curvy.inp -51.496124074418290 OK ( 4.77 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 5.10 sec) H2O-dftb-tc2-1.inp -65.156509348969891 OK ( 1.98 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 2.18 sec) ch4_DIIS-TRS4.inp -7.995026750654134 OK ( 4.30 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 4.89 sec) C_TRS4.inp -5.308084344653228 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-3 (105 of 242) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-pol (113 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641256110 OK ( 6.28 sec) Si_bulk8-2.inp -31.297821641254846 OK ( 6.63 sec) Si_bulk8-3.inp -31.297821641282003 OK ( 5.95 sec) Si_bulk8-4.inp -31.297821641265219 OK ( 6.80 sec) Si_bulk8-5.inp -31.297821638786736 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-filtermat (110 of 242) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-6 (114 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833339585 OK ( 11.85 sec) cu2cl6_m3_std.inp -169.43148291856122 OK ( 11.80 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852524 OK ( 11.85 sec) cu2cl6_m3_clp6cud9.inp -183.76051966167213 OK ( 11.11 sec) o2.inp -31.67129696553658 OK ( 13.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-bs (109 of 242) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-1-2 (115 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396087 OK ( 6.91 sec) si8_broy_kry.inp -31.06534449801796 OK ( 3.46 sec) si8_broy_kry_r.inp -31.06537126804668 OK ( 6.96 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 5.61 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 5.82 sec) si8_broy_lsd.inp -31.14863007675817 OK ( 4.00 sec) md-01.inp -0.116386167908E+01 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-7 (112 of 242) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-2-1 (116 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.04 sec) O2.inp -23.350344185743417 OK ( 4.52 sec) H2O-3.inp -23.374149178307547 OK ( 12.60 sec) N3-rp_colvar.inp -270.215634431174863 OK ( 24.34 sec) Periclase.inp -44.998481897029706 OK ( 5.83 sec) Periclase_2.inp -42.823082192964193 OK ( 10.04 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 4.67 sec) LM-KSDO.inp -5270.28169316253752 OK ( 13.37 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 13.49 sec) SiO2.inp -2190.75485569080229 OK ( 8.95 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-2 (108 of 242) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-vdw-corr-2 (117 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 7.74 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 8.10 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209012 OK ( 8.75 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 3.78 sec) Ar_neumann.inp -21.07453252008565 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-1-2 (115 of 242) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sparsity (118 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.14 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 5.94 sec) deca_cg.inp -0.710872118265617 OK ( 0.18 sec) deca_sc.inp -0.252779471272457 OK ( 0.28 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.07 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954797 OK ( 0.87 sec) nacl_sc.inp -160.303854183864075 OK ( 1.25 sec) quartz_cg.inp 0.110910625643E+02 OK ( 11.25 sec) quartz_sc.inp 0.110910625668E+02 OK ( 9.98 sec) flibe.inp -0.117512040363E+01 OK ( 0.22 sec) fli_small1.inp 1.310083443876858 OK ( 0.10 sec) fli_small2.inp -0.280532103030175 OK ( 0.06 sec) fli_small3.inp -0.204261021617205 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-pol (113 of 242) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-2 (119 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.15 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 4.81 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.85 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 9.49 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.85 sec) c2h2_list-1.inp 0.287950E+03 OK ( 5.44 sec) no_list-1.inp 0.105739E+04 OK ( 8.01 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 12.29 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 12.28 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 6.39 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.20 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.43 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 9.91 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-4 (111 of 242) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-double-hybrid-2 (120 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508782 OK ( 6.52 sec) H2O_DSD-BLYP.inp -76.311305833143166 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-double-hybrid-2 (120 of 242) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest (121 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.40 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.30 sec) JAC_distr.inp -0.123353543684E+03 OK ( 9.84 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.80 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.58 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.66 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.46 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.34 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.42 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.22 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.12 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.09 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.44 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.45 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.88 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.30 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.49 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.39 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.54 sec) cubane_15.inp 0.1143720633 OK ( 1.13 sec) cubane_0.inp 0.1143720633 OK ( 0.96 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.95 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.97 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.50 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.13 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.37 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.35 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.24 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.26 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-6 (114 of 242) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-1 (122 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 3.82 sec) Ar-ref-2.inp -42.09263109461519 OK ( 4.07 sec) Ar-ref-3.inp -42.11488990470021 OK ( 8.43 sec) Ar-ref-4.inp -42.28547136845752 OK ( 9.13 sec) Ar-ref-5.inp -42.11488990470014 OK ( 5.25 sec) Ar-ref-6.inp -42.28547136845751 OK ( 5.88 sec) Ar-ref-7.inp -42.28547136845749 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sparsity (118 of 242) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-dm (123 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.72 sec) c2h4.inp -311.78373390456738 OK ( 0.77 sec) ch2o.inp -475.58698781898636 OK ( 0.88 sec) ch4.inp -180.05471494670985 OK ( 1.00 sec) ch4-restart.inp -180.05471494670982 OK ( 0.73 sec) h2o.inp -348.56201315272000 OK ( 0.91 sec) h2o_lsd.inp -348.56201315083570 OK ( 1.19 sec) h2op.inp -325.35457974557698 OK ( 1.01 sec) hcn.inp -346.49686119222855 OK ( 0.80 sec) hf.inp -499.98506659307861 OK ( 0.93 sec) nh4.inp -256.98965446201584 OK ( 0.85 sec) st.inp -2068.33296097918856 OK ( 1.36 sec) ch4-ot.inp -180.05385433112986 OK ( 1.25 sec) h2o_lsd-ot.inp -348.56201309940400 OK ( 8.27 sec) O-ROKS.inp -316.09951999999998 OK ( 0.64 sec) O2-ROKS.inp -641.56947944509807 OK ( 1.03 sec) NO2-ROKS.inp -746.41195758854099 OK ( 0.98 sec) hf_z.inp -499.28113628477752 OK ( 1.06 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.56 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.83 sec) b2h6_pm6.inp -191.26932146375478 OK ( 1.01 sec) ch2o_pm6.inp -440.23051289700760 OK ( 1.03 sec) hcn_pm6.inp -314.52868313880805 OK ( 0.86 sec) md.inp -233.396761017515246 OK ( 2.85 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 1.26 sec) hcl.inp -279.22122951626682 OK ( 7.09 sec) hcl_ot.inp -279.22471953348958 OK ( 19.83 sec) hcl_z.inp -279.21403016786417 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-2-1 (116 of 242) done in 121.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.49 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.90 sec) dftd3_t6.inp -84.2986351038 OK ( 4.97 sec) dftd3_t7.inp -84.2986244998 OK ( 6.08 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.88 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.85 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.15 sec) dftd3_t11.inp -84.2986400085 OK ( 6.64 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.03 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.52 sec) dftd3_t14.inp -0.00022349123009 OK ( 2.10 sec) argon-vdW-DF1.inp -85.01056741077615 OK ( 1.86 sec) argon-vdW-DF2.inp -85.17259771466482 OK ( 2.22 sec) argon-vdW-DF-cx.inp -84.51209337687466 OK ( 2.20 sec) argon-vdW-DF1-C09.inp -84.47124087399085 OK ( 2.14 sec) argon-vdW-DF-optB88.inp -84.80655410403901 OK ( 2.64 sec) argon-vdW-DF-optPBE.inp -84.80939078848500 OK ( 3.43 sec) argon-vdW-DF2-b86r.inp -84.59933848151866 OK ( 1.87 sec) argon-vdW-DF-cx0p.inp -42.28866253952498 OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-vdw-corr-2 (117 of 242) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-double-hybrid-3 (125 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-md-extrap (124 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289287 OK ( 12.80 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 12.18 sec) CH3-BP-CAUCHY.inp -7.36936246289288 OK ( 11.73 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 11.78 sec) CH4-BP-MO_DIAG.inp -8.07859057522352 OK ( 8.51 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522353 OK ( 9.35 sec) CH4-BP-NONE.inp -8.07630758920042 OK ( 8.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-2 (119 of 242) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-2-3 (126 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320580 OK ( 6.10 sec) CH3_B2PLYP_allelec.inp -39.834792818663502 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-double-hybrid-3 (125 of 242) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-2-2 (127 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041156 OK ( 1.85 sec) H2-big-2.inp -27.808422055528261 OK ( 2.05 sec) H2-big-3.inp -27.808586398678866 OK ( 1.69 sec) H2-big-4.inp -27.808505168773877 OK ( 1.75 sec) H2-big-5.inp -18.233645147453650 OK ( 1.28 sec) H2-big-6.inp -18.233645147453650 OK ( 0.94 sec) H2-big-7.inp -27.808422055041156 OK ( 2.52 sec) H2-big-8.inp -27.808422055041156 OK ( 2.82 sec) H2-big-9.inp -27.808395635731475 OK ( 1.73 sec) H2-big-10.inp -27.861569119110456 OK ( 4.46 sec) H2-big-11.inp -27.861590217809088 OK ( 7.93 sec) H2-big-12.inp -27.808422055041156 OK ( 2.14 sec) H2O-32-se-ls-2.inp -91.844809918084721 OK ( 2.80 sec) H2-big-nimages.inp -27.808422055041156 OK ( 1.98 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 2.00 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 3.17 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-1 (122 of 242) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-epr-1 (128 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 35.09 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041275 OK ( 20.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ps-implicit-2-3 (126 of 242) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-4 (129 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524890 OK ( 16.62 sec) CH3-BP-NONE_DM.inp -7.36784986949250 OK ( 14.84 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 15.87 sec) CH4-BP-NONE_DM.inp -8.07630758920061 OK ( 12.12 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 12.46 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824592 OK ( 7.10 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-dm (123 of 242) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-3 (130 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.72 sec) c2h4.inp -311.78373390456738 OK ( 0.84 sec) ch2o.inp -475.58698781898789 OK ( 0.83 sec) ch4.inp -180.05471494670985 OK ( 0.81 sec) ch4-restart.inp -180.05471494670982 OK ( 0.80 sec) h2o.inp -348.56201315272023 OK ( 1.01 sec) h2o_lsd.inp -348.56201315083575 OK ( 1.08 sec) h2op.inp -325.35457974557698 OK ( 1.14 sec) hcn.inp -346.49686119222855 OK ( 0.82 sec) hf.inp -499.98506659307861 OK ( 1.07 sec) nh4.inp -256.98965446201578 OK ( 0.85 sec) st.inp -2068.33296097339280 OK ( 1.39 sec) ch4-ot.inp -180.05385433112986 OK ( 1.13 sec) h2o_lsd-ot.inp -348.56201309940406 OK ( 8.30 sec) O-ROKS.inp -316.09951999999998 OK ( 0.61 sec) O2-ROKS.inp -641.56947944509807 OK ( 1.00 sec) NO2-ROKS.inp -746.41195754911803 OK ( 1.13 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.88 sec) h2op_2.inp -329.25843415260698 OK ( 2.00 sec) h2po4.inp -2630.34613336725397 OK ( 6.59 sec) geom.inp -5484.98115383714230 OK ( 9.58 sec) b2h6_pm6.inp -191.26932146375526 OK ( 1.04 sec) ch2o_pm6.inp -440.23051289700788 OK ( 0.96 sec) hcn_pm6.inp -314.52868313880833 OK ( 0.95 sec) H2O-MNDOD.inp -351.41062850631937 OK ( 1.23 sec) hcl.inp -277.98253318495534 OK ( 0.99 sec) brcl.inp -421.70439235613463 OK ( 0.96 sec) sih_x.inp -96.26092844300443 OK ( 0.71 sec) sih_y.inp -96.26092844300443 OK ( 0.64 sec) tio.inp -349.24954119989445 OK ( 1.34 sec) tio_noheader.inp -349.24954119989445 OK ( 1.24 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.81 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.72 sec) h2o_gks.inp -312.50238362395936 OK ( 0.66 sec) h2o_gks_p.inp -312.50255232278573 OK ( 2.49 sec) h2o_gks_e.inp -312.28506268669770 OK ( 1.81 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.84 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.74 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.84 sec) dimer_atprop.inp -697.08211512091373 OK ( 3.46 sec) h2o_vib.inp 1922.908914 OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest (121 of 242) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-3 (131 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 10.44 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 11.85 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 11.88 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 9.87 sec) H2Om.inp -75.90112324269244 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-epr-1 (128 of 242) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-excl-R (132 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841394 OK ( 7.25 sec) H2O-meta.inp -17.16168353864566 OK ( 7.88 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 4.46 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 3.18 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 5.68 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 5.69 sec) H2O-tpss.inp -34.47564039699695 OK ( 3.96 sec) H2O-tpss_new.inp -34.47564039699696 OK ( 3.37 sec) farming.inp - OK ( 3.57 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 7.22 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 5.50 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 5.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-2-2 (127 of 242) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-3 (133 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288449 OK ( 3.00 sec) extrap-2.inp -34.29743973262727 OK ( 3.44 sec) extrap-3.inp -34.29743973259221 OK ( 4.48 sec) extrap-4.inp -23.96820372058745 OK ( 3.54 sec) extrap-5.inp -34.29743973259222 OK ( 4.80 sec) extrap-6.inp -34.29743996643140 OK ( 3.25 sec) extrap-7.inp -24.76644638274704 OK ( 3.54 sec) extrap-8.inp -34.29743818524953 OK ( 2.98 sec) extrap-9.inp -34.29743969070996 OK ( 3.27 sec) extrap-10.inp -34.29743973259223 OK ( 4.56 sec) extrap-1-far.inp -34.03789137521022 OK ( 3.08 sec) extrap-2-far.inp -34.03789135561566 OK ( 2.80 sec) extrap-3-far.inp -34.03789135566729 OK ( 4.19 sec) extrap-4-far.inp -34.03789135568098 OK ( 3.21 sec) extrap-5-far.inp -34.03789135566732 OK ( 4.43 sec) extrap-6-far.inp -34.03789123925032 OK ( 3.33 sec) extrap-7-far.inp -34.03789133026790 OK ( 3.41 sec) extrap-8-far.inp -34.03789135566647 OK ( 3.41 sec) extrap-9-far.inp -34.03789156693590 OK ( 3.10 sec) extrap-10-far.inp -34.03789135566730 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-md-extrap (124 of 242) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-excl-G (134 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.19 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.22 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.12 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.40 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.15 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.24 sec) al2o3.inp -0.281494799779E+03 OK ( 0.82 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.90 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.24 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.27 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.34 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.33 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.32 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.24 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.24 sec) cu_eam_3.inp -0.089118611086518 OK ( 1.85 sec) NaCl.inp -0.754271873807E+02 OK ( 0.84 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.99 sec) water_2_TS.inp -0.0007023080 OK ( 2.14 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.20 sec) argon.inp -0.0001787063 OK ( 1.45 sec) 2d_pot.inp -0.3565450054 OK ( 0.10 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.41 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.33 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.35 sec) agpt.inp -0.292077327941E+01 OK ( 0.62 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.11 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.05 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-3 (130 of 242) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-2 (135 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223436 OK ( 6.87 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 3.89 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 3.77 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702192 OK ( 9.34 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245473200 OK ( 4.56 sec) Li-hybrid-MCY3.inp -7.46323602712951 OK ( 12.15 sec) Ne-hybrid-MCY3.inp -128.86159937477450 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-3 (131 of 242) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lrigpw (136 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.32 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.01 sec) nh3-meta-ref.inp - OK ( 0.27 sec) nh3-meta-ref2.inp - OK ( 0.16 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.19 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.16 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.23 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.40 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.19 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.21 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.18 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.70 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.84 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.62 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.72 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.72 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.68 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.18 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.18 sec) loop.inp -0.110975214201E+01 OK ( 0.33 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.31 sec) cyhex.inp 0.334467445119E-01 OK ( 0.37 sec) cycbut.inp 0.146699955633E+00 OK ( 0.27 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.70 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.67 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.68 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.69 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.67 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.16 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.24 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.15 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.14 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.15 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.63 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.23 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.17 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.15 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.15 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.18 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.72 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.62 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.09 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.07 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.21 sec) nh3-meta-walks_2r.inp 0.146633526481E-01 OK ( 1.09 sec) H2O-meta-combine.inp 0.103330417345E-02 OK ( 0.75 sec) lewis.inp -25.423499443424980 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-4 (129 of 242) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lrigpw-2 (137 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 1.65 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 1.56 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 1.88 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 3.14 sec) C4H10-qmmm-gauss-4.inp -14.20640099629947 OK ( 2.85 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 2.70 sec) C4H10-qmmm-gauss-6.inp -14.20640099629963 OK ( 2.84 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 3.01 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 1.96 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 2.01 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 2.85 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 3.23 sec) sio2-qmmm-gauss-1.inp -487.25602647620707 OK ( 2.54 sec) sio2-qmmm-gauss-2.inp -487.31898447629754 OK ( 2.27 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.83 sec) constr.inp -28.2314151412 OK ( 5.10 sec) C4H10-qmmm-gauss-12.inp -14.20640099629964 OK ( 2.84 sec) constr_hb_mm.inp -30.72831524242599 OK ( 3.73 sec) constr_hb_qm.inp -30.55019251857211 OK ( 4.78 sec) water_3_dist.inp -0.171314409831E+02 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-3 (133 of 242) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-3 (138 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285831 OK ( 5.60 sec) H2_tz2p_lri_diag.inp -1.05776908392244 OK ( 2.38 sec) H2_tz2p_lri_ot.inp -1.10263848158354 OK ( 2.65 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.18 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 2.73 sec) O2_debug_ints.inp - OK ( 2.85 sec) H2O_lri_stress.inp -17.14960221353823 OK ( 4.13 sec) H2O_lri_inv_autoselect.inp -17.14529622380701 OK ( 2.50 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 3.56 sec) H2O_lri_molopt.inp -17.16069066773608 OK ( 6.80 sec) H2O_lri_ppl.inp 0.00096169 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lrigpw (136 of 242) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-3 (139 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.24 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.25 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.20 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 ( 0.19 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.21 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.20 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.18 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.21 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-excl-R (132 of 242) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gw-cubic (140 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.33 sec) He_1.inp -1.399307796698 OK ( 0.11 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.05 sec) He_4.inp -1.344280962964 OK ( 0.07 sec) He_5.inp -1.408879880907 OK ( 0.07 sec) F_1.inp -24.171954774816 OK ( 0.13 sec) F_2.inp -24.171954774816 OK ( 0.11 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.10 sec) F_5.inp -23.437623684262 OK ( 0.08 sec) U.inp -25598.253318868814 OK ( 4.30 sec) Ru.inp -15.9518066199 OK ( 1.85 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 2.75 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.11 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.14 sec) atom_5.inp -0.462506882641 OK ( 0.14 sec) atom_c1.inp -0.460470116001 OK ( 0.08 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.06 sec) atom_c4.inp -0.038182392054 OK ( 0.05 sec) atom_c5.inp -0.460470116001 OK ( 0.05 sec) slater_0.inp -2.847630187388 OK ( 0.04 sec) slater_1.inp -526.292493965898 OK ( 0.06 sec) slater_2.inp -24.243036046115 OK ( 0.24 sec) slater_3.inp -2.838751324071 OK ( 0.06 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.06 sec) slater_6.inp 3762956.0628247489 OK ( 0.22 sec) slater_7.inp -2.8616551247 OK ( 0.47 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.25 sec) slater_10.inp -2.841058209720 OK ( 0.05 sec) Hg.inp -19601.624766751371 OK ( 2.29 sec) C.inp -37.799871796427 OK ( 0.28 sec) C_ADMM.inp -37.758721798834 OK ( 0.22 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-2 (135 of 242) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-double-hybrid-1 (141 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.24 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.20 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-excl-G (134 of 242) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-4 (142 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600781155112 OK ( 6.75 sec) 2H2O_dpa_2.inp -34.38595908365796 OK ( 5.75 sec) 2H2O_dpa_3.inp -34.38555842956137 OK ( 7.53 sec) 2H2O_dpa_4.inp -34.32111665435761 OK ( 6.23 sec) 2H2O_dpa_5.inp -34.38555832368797 OK ( 10.15 sec) 2H2O_dpa_6.inp -34.32111657087197 OK ( 10.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lrigpw-2 (137 of 242) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-3 (143 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346212635237 OK ( 12.17 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-double-hybrid-1 (141 of 242) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-6-4 (144 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 8.62 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522354 OK ( 9.38 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105475 OK ( 8.95 sec) CH4-BP-CAUCHY.inp -8.07859057522353 OK ( 8.48 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105475 OK ( 8.94 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 6.15 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003342102 OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-3 (138 of 242) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/LIBTEST (145 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463711 OK ( 10.75 sec) H2O_ADMM_MP2.inp -17.098151921448412 OK ( 16.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-4 (142 of 242) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-5-vib (146 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.34 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 3.04 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 3.14 sec) HeH-mixed-cdft-1.inp 509.054275707604 OK ( 1.47 sec) HeH-mixed-cdft-2.inp 509.054275707604 OK ( 1.19 sec) HeH-mixed-cdft-3.inp 544.950180204375 OK ( 1.11 sec) HeH-mixed-cdft-11.inp 616.641603573103 OK ( 1.12 sec) HeH-mixed-cdft-4.inp -2.432588089626467 OK ( 1.57 sec) HeH-mixed-cdft-5.inp -2.432588089626468 OK ( 1.33 sec) HeH-mixed-cdft-6.inp -2.438344396866991 OK ( 2.79 sec) HeH-mixed-cdft-7.inp -2.438344396867016 OK ( 2.73 sec) HeH-mixed-cdft-12.inp -2.84548287253427 OK ( 1.24 sec) HeH-mixed-cdft-8.inp 509.054275707603 OK ( 1.80 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 1.63 sec) HeH-mixed-cdft-10.inp -2.438344396867010 OK ( 3.47 sec) HeH-mixed-cdft-13.inp -2.84548287253427 OK ( 1.69 sec) HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-3 (139 of 242) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-stress (147 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664215 OK ( 2.03 sec) c8_broy.inp -43.77621008751610 OK ( 2.32 sec) c8_broy_gop.inp -44.22132785405779 OK ( 3.69 sec) c8_broy_gapw.inp -41.31719460954828 OK ( 2.24 sec) c8_broy_gapw_gop.inp -41.82739236902308 OK ( 4.39 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 6.75 sec) c8_broy_elpa.inp -43.77621008751613 OK ( 2.28 sec) Ne_GAPW_nlcc_md.inp -70.17028025545557 OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-6-4 (144 of 242) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-1 (148 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.66 sec) wat_freq_norot.inp 1736.710173 OK ( 0.63 sec) wat_freq_freeze.inp -37.593284 OK ( 0.70 sec) wat_mode_sel.inp 3370.329819 OK ( 0.65 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.53 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.37 sec) N3dye_geoopt.inp 0.5616272352 OK ( 9.29 sec) N3dye_vib_bfgs.inp 1503.826132 OK ( 2.26 sec) N3dye_vib_bfgs2.inp 1721.151834 OK ( 1.25 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.20 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.27 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.70 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.08 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-5-vib (146 of 242) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-4 (149 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 14.80 sec) ch3.inp 2.83902802E+01 OK ( 6.46 sec) ch4-admm.inp -7.10696622E+00 OK ( 10.52 sec) h2o.inp 1.26297507E+01 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hfx-stress (147 of 242) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-2 (150 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 13.62 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 21.95 sec) G0W0_OH_PBE.inp 11.65 OK ( 17.03 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 12.75 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 8.79 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 16.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gw-cubic (140 of 242) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-3 (151 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.08 sec) c_27_CdSb.inp - OK ( 0.09 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.08 sec) c_27_Co2Si.inp - OK ( 0.11 sec) c_27_CrB.inp - OK ( 0.09 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.13 sec) c_27_CuTe.inp - OK ( 0.08 sec) c_27_Fe2C.inp - OK ( 0.10 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.09 sec) c_27_Ga3Pt5.inp - OK ( 0.11 sec) c_27_GeS.inp - OK ( 0.09 sec) c_27_gPu.inp - OK ( 0.06 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.06 sec) c_27_KCNS.inp - OK ( 0.16 sec) c_27_MgB2C2.inp - OK ( 0.14 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.10 sec) c_27_MoPt2.inp - OK ( 0.13 sec) c_27_PbCl2.inp - OK ( 0.11 sec) c_27_PtSn4.inp - OK ( 0.08 sec) c_27_ReSi2.inp - OK ( 0.09 sec) c_27_Sb2O3.inp - OK ( 0.11 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.08 sec) c_27_SnS.inp - OK ( 0.09 sec) c_27_SSi2.inp - OK ( 0.09 sec) c_27_TiO2.inp - OK ( 0.08 sec) c_27_TiS2.inp - OK ( 0.08 sec) c_27_TlF.inp - OK ( 0.11 sec) c_28_aHg.inp - OK ( 0.05 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.08 sec) c_28_corundum.inp - OK ( 0.10 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.10 sec) c_28_Ga4Ni.inp - OK ( 0.12 sec) c_28_NH3.inp - OK ( 0.13 sec) c_28_NiSSb.inp - OK ( 0.14 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.14 sec) c_29_bixbyite.inp - OK ( 0.16 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.06 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.10 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.09 sec) c_31_Fe4C.inp - OK ( 0.08 sec) c_31_MgAgAs.inp - OK ( 0.14 sec) c_31_MgSnCu4.inp - OK ( 0.11 sec) c_31_SiF4.inp - OK ( 0.13 sec) c_31_sulvanite.inp - OK ( 0.12 sec) c_31_zincblende.inp - OK ( 0.09 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.07 sec) c_32_aReO3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-3 (143 of 242) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-5 (152 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-3 CO.inp -113.27555193628855 OK ( 5.10 sec) CO_xastpxhh.inp -103.60211898341139 OK ( 10.59 sec) CO_xastpval.inp -113.27555193676102 OK ( 2.38 sec) CO_xastpxhh_loclist.inp -89.94440214380745 OK ( 6.40 sec) CO_xes_core1homo0.inp -112.77416154443696 OK ( 4.56 sec) CO_xes_core0.5.inp -103.51266887220291 OK ( 10.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-3 (151 of 242) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-laplace-mp2 (153 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289287 OK ( 10.46 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289288 OK ( 11.42 sec) CH3-BP-NONE.inp -7.36784986949250 OK ( 12.12 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 11.78 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704041 OK ( 11.57 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761844 OK ( 16.27 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 14.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-admm-1 (148 of 242) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-1 (154 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/LIBTEST test_01.inp - OK ( 4.17 sec) test_02.inp - OK ( 0.80 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.07 sec) test_pw_03.inp - OK ( 0.05 sec) test_pw_04.inp - OK ( 3.20 sec) test_pw_05.inp - OK ( 0.05 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.15 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 3.38 sec) dbcsr_multistack.inp - OK ( 1.03 sec) dbcsr_types.inp - OK ( 2.81 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 9.11 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 9.99 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 4.89 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 3.29 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 4.95 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 7.57 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 7.76 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 7.65 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 7.29 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 7.62 sec) dbcsr_io_1.inp - OK ( 0.05 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.46 sec) test_eri_mme_accuracy.inp - OK ( 0.84 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.93 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.81 sec) test_eri_mme_performance.inp - OK ( 2.06 sec) test_minimax.inp - OK ( 0.76 sec) test_shg_integrals_01.inp - OK ( 1.12 sec) test_shg_integrals_02.inp - OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/LIBTEST (145 of 242) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rpa-cubic-scaling (155 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483377 OK ( 10.24 sec) RI_laplace_MP2_CH3.inp -7.261764758834914 OK ( 13.62 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493407 OK ( 14.44 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-laplace-mp2 (153 of 242) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-4-3 (156 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.16 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.11 sec) c_32_bcristobalite.inp - OK ( 0.21 sec) c_32_Ca33Ge.inp - OK ( 0.14 sec) c_32_Ca7Ge.inp - OK ( 0.30 sec) c_32_causterite.inp - OK ( 0.11 sec) c_32_cferrite.inp - OK ( 0.51 sec) c_32_Cr23C6.inp - OK ( 0.41 sec) c_32_Cr3Si.inp - OK ( 0.13 sec) c_32_CsCl.inp - OK ( 0.10 sec) c_32_Cu2Mg.inp - OK ( 0.21 sec) c_32_Cu3Au.inp - OK ( 0.12 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.31 sec) c_32_fcc.inp - OK ( 0.20 sec) c_32_ferrite.inp - OK ( 0.16 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.17 sec) c_32_hausterite.inp - OK ( 0.23 sec) c_32_Heusler.inp - OK ( 0.36 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.17 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.29 sec) c_32_NbO.inp - OK ( 0.13 sec) c_32_NiTi2.inp - OK ( 0.19 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.16 sec) c_32_Si34.inp - OK ( 0.19 sec) c_32_Si46.inp - OK ( 0.12 sec) c_32_spinel.inp - OK ( 0.26 sec) c_32_UB12.inp - OK ( 0.18 sec) c_3_Te.inp - OK ( 0.06 sec) c_4_PbZrO3.inp - OK ( 0.10 sec) c_5_AgAuTe4.inp - OK ( 0.10 sec) c_5_AlCl3.inp - OK ( 0.08 sec) c_5_AsCu3S4.inp - OK ( 0.10 sec) c_5_aSe.inp - OK ( 0.10 sec) c_5_AsGa.inp - OK ( 0.09 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.08 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.05 sec) c_5_CeNiC2.inp - OK ( 0.10 sec) c_5_CuO.inp - OK ( 0.09 sec) c_5_FeCaSi2O6.inp - OK ( 0.17 sec) c_5_GeS2.inp - OK ( 0.08 sec) c_5_HgBr2.inp - OK ( 0.06 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.07 sec) c_5_O2.inp - OK ( 0.07 sec) c_5_P84.inp - OK ( 0.22 sec) c_5_PdSn2.inp - OK ( 0.07 sec) c_5_Pu.inp - OK ( 0.08 sec) c_5_ZrO2.inp - OK ( 0.10 sec) c_7_AgZn.inp - OK ( 0.09 sec) c_7_BiI3.inp - OK ( 0.06 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.11 sec) c_7_PdAl.inp - OK ( 0.11 sec) c_8_AlF3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-4 (149 of 242) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-2 (157 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.09 sec) c_17_rutile.inp - OK ( 0.09 sec) c_17_sCrFe.inp - OK ( 0.19 sec) c_17_SeTl.inp - OK ( 0.14 sec) c_17_Si2U3.inp - OK ( 0.09 sec) c_17_SiU3.inp - OK ( 0.09 sec) c_17_TCC.inp - OK ( 0.09 sec) c_17_ThH2.inp - OK ( 0.09 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.11 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.08 sec) c_21_bquartz.inp - OK ( 0.08 sec) c_21_CrSi2.inp - OK ( 0.07 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.09 sec) c_22_bgraphite.inp - OK ( 0.06 sec) c_22_BN.inp - OK ( 0.06 sec) c_22_moissanite4.inp - OK ( 0.09 sec) c_22_moissanite6.inp - OK ( 0.11 sec) c_22_wurzite.inp - OK ( 0.06 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.06 sec) c_24_AlB4Mg.inp - OK ( 0.10 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.09 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.07 sec) c_24_CaIn2.inp - OK ( 0.07 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.08 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.13 sec) c_24_CuS.inp - OK ( 0.11 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.05 sec) c_24_idealo.inp - OK ( 0.08 sec) c_24_InNi2.inp - OK ( 0.08 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.08 sec) c_24_Li3N.inp - OK ( 0.08 sec) c_24_LiBC.inp - OK ( 0.12 sec) c_24_londsalite.inp - OK ( 0.09 sec) c_24_MoS2.inp - OK ( 0.09 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.16 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.10 sec) c_24_W2B5.inp - OK ( 0.13 sec) c_25_AgAuSe.inp - OK ( 0.11 sec) c_25_AlPS4.inp - OK ( 0.12 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.11 sec) c_27_aNp.inp - OK ( 0.09 sec) c_27_aS.inp - OK ( 0.10 sec) c_27_aU.inp - OK ( 0.07 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.13 sec) c_27_CaCl2.inp - OK ( 0.12 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-2 (150 of 242) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-3 (158 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.42 sec) HeH-cdft-newton-fd1.inp -2.432124885777936 OK ( 6.09 sec) HeH-cdft-md-newton-1-1.inp -2.438122049538715 OK ( 3.81 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478533 OK ( 4.74 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477695 OK ( 4.39 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301695 OK ( 4.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-4-3 (156 of 242) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rtp-2 (159 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.10 sec) c_8_Fe2P.inp - OK ( 0.11 sec) c_8_gSe.inp - OK ( 0.09 sec) c_8_Ni3S2.inp - OK ( 0.08 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.06 sec) G_C2h.inp - OK ( 0.05 sec) G_C2.inp - OK ( 0.05 sec) G_C2v.inp - OK ( 0.06 sec) G_C3h.inp - OK ( 0.09 sec) G_C3.inp - OK ( 0.07 sec) G_C3v.inp - OK ( 0.08 sec) G_C4h.inp - OK ( 0.07 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.06 sec) G_C5h.inp - OK ( 0.07 sec) G_C5.inp - OK ( 0.06 sec) G_C5v.inp - OK ( 0.07 sec) G_C6h.inp - OK ( 0.07 sec) G_C6.inp - OK ( 0.07 sec) G_C6v.inp - OK ( 0.12 sec) G_C7h.inp - OK ( 0.12 sec) G_C7.inp - OK ( 0.12 sec) G_C7v.inp - OK ( 0.15 sec) G_C8h.inp - OK ( 0.09 sec) G_C8.inp - OK ( 0.17 sec) G_C8v.inp - OK ( 0.11 sec) G_Ci.inp - OK ( 0.07 sec) G_Cinfv.inp - OK ( 0.07 sec) G_Cs.inp - OK ( 0.05 sec) G_D2d.inp - OK ( 0.07 sec) G_D2h.inp - OK ( 0.06 sec) G_D2.inp - OK ( 0.05 sec) G_D3d.inp - OK ( 0.06 sec) G_D3h.inp - OK ( 0.08 sec) G_D3.inp - OK ( 0.05 sec) G_D4d.inp - OK ( 0.05 sec) G_D4h.inp - OK ( 0.06 sec) G_D4.inp - OK ( 0.05 sec) G_D5d.inp - OK ( 0.07 sec) G_D5h.inp - OK ( 0.05 sec) G_D5.inp - OK ( 0.10 sec) G_D6d.inp - OK ( 0.06 sec) G_D6h.inp - OK ( 0.07 sec) G_D6.inp - OK ( 0.06 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.09 sec) G_D7.inp - OK ( 0.07 sec) G_D8d.inp - OK ( 0.05 sec) G_D8h.inp - OK ( 0.06 sec) G_D8.inp - OK ( 0.07 sec) G_Dinfh.inp - OK ( 0.05 sec) G_Ih.inp - OK ( 0.05 sec) G_I.inp - OK ( 0.10 sec) G_Kh.inp - OK ( 0.12 sec) G_Oh.inp - OK ( 0.11 sec) G_O.inp - OK ( 0.06 sec) G_S4.inp - OK ( 0.07 sec) G_S6.inp - OK ( 0.06 sec) G_S8.inp - OK ( 0.06 sec) G_Td.inp - OK ( 0.10 sec) G_Th.inp - OK ( 0.10 sec) G_T.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-5 (152 of 242) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-6-3 (160 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.86 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.05 sec) H+.inp 0.016349647995117 OK ( 0.84 sec) ef.inp 0.000237442973528 OK ( 0.06 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.68 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.12 sec) multipole_charge.inp -15.287642442896628 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632418 OK ( 0.07 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.04 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.05 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.08 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.04 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 ( 0.10 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.46 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.75 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.04 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 1.33 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.41 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.45 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.66 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105015 OK ( 1.41 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.14 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.04 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-3 (158 of 242) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-15 (161 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.07 sec) c_10_Al3Ni2.inp - OK ( 0.14 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.07 sec) c_10_bB.inp - OK ( 0.30 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.06 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.10 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.07 sec) c_10_hgraphite.inp - OK ( 0.07 sec) c_10_LiNbO3.inp - OK ( 0.12 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.08 sec) c_10_WC.inp - OK ( 0.06 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.10 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.14 sec) c_13_Te4Ti5.inp - OK ( 0.07 sec) c_14_cristaobalite.inp - OK ( 0.10 sec) c_14_keatite.inp - OK ( 0.12 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.07 sec) c_15_chalcopyrite.inp - OK ( 0.08 sec) c_15_PZT.inp - OK ( 0.08 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.10 sec) c_17_Al3Zr.inp - OK ( 0.10 sec) c_17_Al4Ba.inp - OK ( 0.08 sec) c_17_anatase.inp - OK ( 0.12 sec) c_17_aPa.inp - OK ( 0.07 sec) c_17_AsCuSiZr.inp - OK ( 0.12 sec) c_17_AuCu.inp - OK ( 0.06 sec) c_17_B50.inp - OK ( 0.14 sec) c_17_bBeO.inp - OK ( 0.06 sec) c_17_BCT5Si.inp - OK ( 0.06 sec) c_17_bNp.inp - OK ( 0.06 sec) c_17_bSn.inp - OK ( 0.09 sec) c_17_bU.inp - OK ( 0.08 sec) c_17_Cu2Sb.inp - OK ( 0.10 sec) c_17_CuTi3.inp - OK ( 0.07 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.08 sec) c_17_HoCoGa5.inp - OK ( 0.09 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.05 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.10 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.09 sec) c_17_NbNi8.inp - OK ( 0.10 sec) c_17_NbP.inp - OK ( 0.12 sec) c_17_PbO.inp - OK ( 0.06 sec) c_17_PPr4.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sym-1 (154 of 242) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-2 (162 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.72 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.79 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.61 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.73 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.36 sec) ethene.inp 0.300193181240E-02 OK ( 0.86 sec) butane.inp 0.465913117368E-01 OK ( 1.96 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.51 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.27 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.82 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.27 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.17 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.26 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.27 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.17 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.15 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.25 sec) h2po4.inp -0.793833783008E+01 OK ( 1.05 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.93 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.50 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.23 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.16 sec) water_intern.inp 0.326709021725E-02 OK ( 0.14 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.15 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.19 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-2 (157 of 242) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-2 (163 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148545415 OK ( 4.27 sec) si8_lsd_broy_wc_list.inp 992.1692767133 OK ( 3.90 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503603 OK ( 4.09 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.82 sec) c8_kerker.inp -44.11857062837850 OK ( 1.74 sec) c8_pmix.inp -43.56688833744324 OK ( 1.48 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-6-3 (160 of 242) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-4-2 (164 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.95 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.19 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.02 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.70 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.67 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.03 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.96 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.47 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.78 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.15 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 3.81 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 3.83 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 3.99 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.68 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467996 OK ( 10.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rtp-2 (159 of 242) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/DFTB/regtest-nonscc (165 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.24 sec) HeH-cdft-newton-fd1backward.inp -2.80098998777974 OK ( 2.45 sec) HeH-cdft-newton-fd2.inp -2.71319731345600 OK ( 2.78 sec) HeH-cdft-newton-fd1central.inp -2.76357446719144 OK ( 2.62 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852565428060 OK ( 5.49 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516492 OK ( 1.92 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811927059 OK ( 6.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-4-2 (164 of 242) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-2 (166 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 3.45 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728371 OK ( 7.22 sec) CH3-hybrid-handh-lsd.inp -39.50416074421437 OK ( 5.56 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535630 OK ( 5.88 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303285 OK ( 5.90 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 3.66 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-2 (162 of 242) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-4 (167 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.23 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.28 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.26 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.38 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.37 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.38 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.35 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.34 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452911E-02 OK ( 5.17 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 5.47 sec) mtd_test0_cuthill.inp -0.876148635056E-02 OK ( 4.44 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 4.96 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-15 (161 of 242) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-5 (168 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265154993 OK ( 11.65 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154158 OK ( 11.73 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458825 OK ( 10.80 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990803 OK ( 5.39 sec) Cubic_RPA_CH3.inp -7.415768771743400 OK ( 16.85 sec) Cubic_RPA_check_PAOs.inp -17.146838209926145 OK ( 15.32 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037461527921 OK ( 10.88 sec) RPA_kpoints_H2O.inp -17.384611910788969 OK ( 21.36 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796353 OK ( 21.90 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816277 OK ( 13.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rpa-cubic-scaling (155 of 242) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-shell-pol (169 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429767162 OK ( 9.62 sec) input_shell.inp -178.836492433327209 OK ( 9.47 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-shell-pol (169 of 242) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-stress (170 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 1.94 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 3.09 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.38 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.21 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 14.27 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 10.41 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 10.60 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 2.19 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.39 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.25 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.58 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.79 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.83 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 2.01 sec) H2O-32-dftb-ls-5.inp -65.156508922082011 OK ( 2.17 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-2 (163 of 242) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hirshfeld (171 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 4.89 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 4.34 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.04 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 10.12 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 9.73 sec) o2-gapw-uks-4.inp 0.766293E+03 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-5 (168 of 242) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-image (172 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 1.06 sec) ch2o-2.inp -5.82159061359820 OK ( 1.38 sec) ch2o-3.inp -5.81373413468792 OK ( 1.52 sec) ch2o-r.inp -5.81373413468792 OK ( 1.57 sec) h2-1.inp -0.70875565358819 OK ( 0.37 sec) h2-2.inp -0.70875565358819 OK ( 0.66 sec) h2-3.inp -0.70875565358819 OK ( 0.38 sec) h2-4.inp -0.71042952969308 OK ( 0.48 sec) h2o-32_1.inp -131.08636939008775 OK ( 1.62 sec) h2o-32_2.inp -131.07999691054360 OK ( 1.85 sec) h2o-32_3.inp -131.07520911566397 OK ( 1.00 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.97 sec) MoS.inp -2.99616182900092 OK ( 1.31 sec) n2.inp -4.86560729572791 OK ( 3.12 sec) s2.inp -4.83731808711857 OK ( 1.40 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.81 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.97 sec) h2o-32_atprop.inp -131.08636939008784 OK ( 1.50 sec) co2_1.inp -8.55586246566686 OK ( 1.08 sec) co2_2.inp -8.55586246566686 OK ( 1.08 sec) co2_3.inp -8.55586246566686 OK ( 0.93 sec) si_kp1.inp -10.06358203475392 OK ( 0.73 sec) si_kp2.inp - OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/DFTB/regtest-nonscc (165 of 242) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-4 (173 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-4 4ring1.inp -596.99320482274823 OK ( 5.26 sec) 4ring2.inp -596.99253718306954 OK ( 4.94 sec) 5ring1.inp -747.21035426293827 OK ( 4.84 sec) 5ring2.inp -747.21035426293929 OK ( 4.57 sec) 5ring3.inp -747.20965558443186 OK ( 4.89 sec) 6ring1.inp -896.90110401255595 OK ( 5.02 sec) 6ring2.inp -896.90118006226942 OK ( 4.59 sec) 6ring3.inp -896.90058084917530 OK ( 4.94 sec) 6ring4.inp -896.90057395763574 OK ( 4.82 sec) 6ring5.inp -896.90289435746899 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-4 (167 of 242) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-meta (174 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.63 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 5.95 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.95 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 9.76 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-stress (170 of 242) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-2 (175 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.22 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.83 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.65 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.57 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.58 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.64 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.66 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.59 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.83 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.55 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.91 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.65 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.58 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.79 sec) water_IPBV.inp -0.774426618721E+01 OK ( 1.05 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 1.03 sec) sod.inp 0.119421504330E+02 OK ( 0.41 sec) sod2.inp 0.119421504330E+02 OK ( 0.35 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.31 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.33 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.91 sec) H2O-ST_debug.inp 0.0000019781 OK ( 4.18 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 1.00 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 1.08 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.90 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.84 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-2 (166 of 242) done in 84.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260903 OK ( 2.31 sec) 2gly_IT-NEB-CV.inp -1.78745287538880 OK ( 1.86 sec) 2gly_IT-NEB-CV-res.inp -1.79824935497951 OK ( 0.74 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294975719 OK ( 4.49 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84502303537352 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-4 (173 of 242) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-2-1 (177 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-refine-2 (176 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 3.66 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 3.98 sec) Cu-H2-qmmm-image-2.inp -1.15440438006383 OK ( 3.60 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 4.78 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-image (172 of 242) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-vdw-corr-1 (178 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 19.77 sec) acid_water_meta.inp -79.84585655592818 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-meta (174 of 242) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/DFTB/regtest (179 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482717 OK ( 18.70 sec) H2O-02.inp -17.157097357547688 OK ( 10.21 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-2 (175 of 242) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/xTB/regtest (180 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 4.18 sec) H2-vib_tc.inp -5.75138548 OK ( 4.25 sec) H2O-2.inp -17.14619644954590 OK ( 3.32 sec) H2O-3.inp -17.14553123459408 OK ( 3.74 sec) H2O-4.inp -17.14677584574921 OK ( 3.71 sec) ZrO.inp -62.20520122489679 OK ( 1.87 sec) Ar-12.inp -21.04251999575907 OK ( 2.23 sec) Ar-13.inp -21.12624107439710 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-2-1 (177 of 242) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-9 (181 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 2.02 sec) htest_2.inp -17.14603641576939 OK ( 1.93 sec) htest_3.inp -17.14603641576940 OK ( 1.91 sec) htest_4.inp -17.14603641576940 OK ( 2.40 sec) htest_5.inp -17.14603641576939 OK ( 2.15 sec) htest_6.inp -17.14603641576940 OK ( 2.16 sec) htest_7.inp -17.13771713040774 OK ( 1.99 sec) htest_8.inp -17.13771713040775 OK ( 2.06 sec) htest_9.inp -17.13771713040775 OK ( 1.95 sec) hlsd_1.inp -16.81101156919300 OK ( 2.99 sec) hlsd_2.inp -16.81101156919301 OK ( 3.15 sec) hlsd_3.inp -16.81101156919301 OK ( 2.82 sec) hlsd_4.inp -16.81101156919301 OK ( 2.86 sec) hlsd_5.inp -16.81101156919301 OK ( 3.20 sec) hlsd_6.inp -16.80070757657566 OK ( 3.13 sec) hlsd_7.inp -16.80070757657566 OK ( 3.12 sec) hlsd_8.inp -16.80070757657566 OK ( 3.63 sec) hlsd_9.inp -16.80070757657567 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hirshfeld (171 of 242) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-gapw (182 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093834 OK ( 6.40 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.43 sec) dftd2_t2.inp -0.00000858060151 OK ( 1.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.78 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.33 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.64 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.98 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.04 sec) dftd3src1.inp -0.02610167828267 OK ( 6.70 sec) dftd3src2.inp -0.01190472609911 OK ( 10.65 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dft-vdw-corr-1 (178 of 242) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-4-1 (183 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 17.43 sec) C2H4_GRRM.inp -13.92453880691077 OK ( 3.20 sec) h2o_GRRM.inp 1465.664690 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gpw-9 (181 of 242) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-4 (184 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728173 OK ( 3.90 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 3.71 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 7.72 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-gapw (182 of 242) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/TMC/regtest (185 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 1.40 sec) wdim_nonscc.inp -4.10498450145550 OK ( 1.14 sec) wdimmc_scc.inp -4.07060757309578 OK ( 1.43 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 1.31 sec) epc_1.inp -4.07357205844602 OK ( 1.12 sec) epc_2.inp -4.07355023693330 OK ( 0.78 sec) epc_3.inp -4.10500910796087 OK ( 1.17 sec) epc_4.inp -4.07358020377115 OK ( 1.21 sec) fdeb_1.inp - OK ( 2.69 sec) fdeb_2.inp - OK ( 2.77 sec) fdeb_3.inp - OK ( 2.22 sec) fdeb_4.inp - OK ( 3.00 sec) fdeb_5.inp - OK ( 2.32 sec) fdeb_6.inp - OK ( 3.40 sec) fdeb_7.inp - OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/DFTB/regtest (179 of 242) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-1 (186 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.25 sec) HeH-cdft-secant.inp -2.43380161366958 OK ( 2.75 sec) HeH-cdft-broyden-bt1.inp -2.43247404298074 OK ( 4.34 sec) HeH-cdft-broyden-bt2.inp -2.43226496743064 OK ( 4.10 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788181988 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-4-1 (183 of 242) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-chi-1 (187 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 1.48 sec) wdim_nonscc.inp -5.77017237051011 OK ( 1.36 sec) wdimmc_scc.inp -5.76659939309739 OK ( 1.58 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 1.27 sec) epc_1.inp -5.77019903377017 OK ( 1.62 sec) epc_2.inp -5.77017237051011 OK ( 0.89 sec) epc_3.inp -5.77019903377017 OK ( 1.44 sec) epc_4.inp -5.77021119370205 OK ( 1.45 sec) fdeb_1.inp - OK ( 3.11 sec) fdeb_2.inp - OK ( 2.96 sec) fdeb_3.inp - OK ( 2.39 sec) fdeb_4.inp - OK ( 3.33 sec) fdeb_5.inp - OK ( 2.21 sec) fdeb_6.inp - OK ( 3.32 sec) fdeb_7.inp - OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/xTB/regtest (180 of 242) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-14 (188 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.07 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.12 sec) TMC_prot_reorder.inp 4.7761910846989668 OK ( 0.52 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.21 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.19 sec) TMC_NPT.inp 4.4183527090890538 OK ( 0.23 sec) TMC_NPT_2pot.inp 4.7682876287347984 OK ( 0.56 sec) TMC_NPT_2pot_2.inp 4.7658426157334555 OK ( 0.52 sec) TMC_NPT_2pot_PT.inp 4.7855708318741685 OK ( 0.27 sec) TMC_sub_box.inp - OK ( 0.45 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.13 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/TMC/regtest (185 of 242) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-10 (189 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.35 sec) crys_per_qmmm_anal.inp -0.03306937241472 OK ( 2.15 sec) crys_per_qmmm_spln.inp -0.03306936676751 OK ( 2.35 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.88 sec) acn-qmmm-re.inp -14.78512402427976 OK ( 3.08 sec) acn-conn-1.inp -291.98859621189172 OK ( 9.98 sec) wat_nacl.inp -16.691503876219254 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-4 (184 of 242) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-refine (190 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 5.45 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 5.62 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 7.89 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 8.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-chi-1 (187 of 242) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-1 (191 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 3.46 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 3.24 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 3.74 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 3.75 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 4.33 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 3.79 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 4.56 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 4.55 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 1.56 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 1.62 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 1.65 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 1.70 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 1.49 sec) h2o_ot_precond_8.inp -15.97103079410607 OK ( 1.48 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 1.62 sec) h2o_ot_precond_11.inp -16.03148125381918 OK ( 1.69 sec) no_ot_precond_2.inp -24.42342773825241 OK ( 3.99 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 3.97 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 3.92 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 3.85 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 3.99 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 4.12 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 4.06 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-refine-2 (176 of 242) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/SE/regtest_2 (192 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.19 sec) pot_input.inp 0.427871243040E-01 OK ( 0.53 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.53 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.62 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.58 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.54 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.56 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.60 sec) gmax.inp -0.108299222629E+01 OK ( 0.55 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.10 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.91 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.77 sec) argon.inp -0.211229963864E+00 OK ( 0.64 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.60 sec) water_1.inp 0.374760458659E-02 OK ( 1.54 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.67 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.69 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.59 sec) water_2.inp 0.268336530288E-02 OK ( 1.47 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-1-1 (186 of 242) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-1 (193 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.74 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.75 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.66 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.85 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 0.83 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.734695738723E+00 OK ( 2.02 sec) imp_test_11.inp 0.804574647188983 OK ( 0.08 sec) imp_test_12.inp 0.804574647188983 OK ( 0.12 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.04 sec) opbend_test.inp 3.691532536434223 OK ( 0.17 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.57 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.50 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.63 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.57 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.43 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.58 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.63 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.40 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.05 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-14 (188 of 242) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-2 (194 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.18 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.18 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.25 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.18 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 1.06 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.92 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.68 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.21 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.92 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.21 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.78 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.52 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-10 (189 of 242) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-2-erf (195 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012353 OK ( 6.95 sec) Li.inp -7.442887463667677 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mp2-1 (193 of 242) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-md-lgvregion (196 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 2.75 sec) water-cdft-1.inp 7.980507208154 OK ( 1.67 sec) water-cdft-2.inp 7.980507208154 OK ( 1.67 sec) water-cdft-3.inp 7.980507208154 OK ( 1.81 sec) water-cdft-4.inp 7.980507208154 OK ( 1.62 sec) water-cdft-5.inp 7.980507208154 OK ( 1.62 sec) water-cdft-6.inp 7.980507208154 OK ( 1.53 sec) water-cdft-9.inp 9.993315307080 OK ( 6.06 sec) water-cdft-7.inp 7.895327942825 OK ( 1.63 sec) water-cdft-8.inp 7.980463707323 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-1 (191 of 242) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-2-swave (197 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 2.38 sec) NO2-ROKS.inp -203.77833570926907 OK ( 3.66 sec) C-levelshift.inp -37.44694658478314 OK ( 2.67 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 4.50 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-gapw-2 (194 of 242) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-8 (198 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.78 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.92 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 2.34 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.88 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.85 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 2.04 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.97 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.88 sec) Si_tersoff_qmmm.inp -3418.06809308958782 OK ( 11.86 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/SE/regtest_2 (192 of 242) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-2 (199 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 4.14 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 4.18 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 4.03 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 3.97 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 5.34 sec) o2_ot_refine_2.inp -31.29867256671144 OK ( 5.42 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 5.44 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 5.82 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 4.45 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-refine (190 of 242) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-eda (200 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.50 sec) G87_2.inp -0.145433971013E+01 OK ( 2.33 sec) G96.inp -0.136974966200E+01 OK ( 2.17 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.61 sec) water.inp -0.217671791223E-04 OK ( 1.61 sec) water_vel.inp 0.326955141887E-03 OK ( 1.62 sec) water_2.inp 0.210987116850E-02 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-8 (198 of 242) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-gauss (201 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 3.98 sec) langevin_regions-2.inp -34.29677997265436 OK ( 4.13 sec) langevin_regions-3.inp -34.28350376127469 OK ( 4.29 sec) langevin_regions-4.inp -34.28727275621164 OK ( 4.29 sec) langevin_regions-5.inp -34.36743837328400 OK ( 6.66 sec) langevin_regions-6.inp -34.36335765695710 OK ( 6.12 sec) langevin_regions-7.inp -34.37404052082777 OK ( 6.74 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-md-lgvregion (196 of 242) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-3 (202 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 19.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-almo-eda (200 of 242) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-epr-2 (203 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 1.52 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 1.42 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 1.41 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 1.37 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 1.69 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 ( 1.47 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-2-erf (195 of 242) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-1-vib (204 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.46 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.25 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.11 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.02 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.25 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.08 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.25 sec) HeH-cdft-9.inp -0.000000000000 OK ( 1.24 sec) HeH-cdft-5.inp 0.1451730892945 OK ( 1.55 sec) HeH-cdft-6.inp 0.1451730892949 OK ( 1.50 sec) HeH-cdft-7.inp 0.1451730892949 OK ( 1.60 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.02 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-2 (199 of 242) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-all-electron (205 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 1.44 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 1.37 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 1.37 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743673 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 1.45 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 1.44 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 1.69 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 1.39 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 1.37 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 1.62 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-2-swave (197 of 242) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-1 (206 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 10.38 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 4.53 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-epr-2 (203 of 242) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FARMING/regtest-1 (207 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.67 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.32 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-all-electron (205 of 242) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/TMC/regtest_ana_post_proc (208 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.05 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.05 sec) gss-gss.inp -0.141427140569007 OK ( 0.04 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.05 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.09 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.03 sec) pnt-gss.inp -0.191065289715061 OK ( 0.04 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.03 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.04 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.04 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.04 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.05 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.06 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 ( 0.05 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.04 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.04 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-gauss (201 of 242) done in 45.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880963 OK ( 4.45 sec) wfn_ex2.inp -636.12635360967522 OK ( 4.44 sec) wfn_ex3.inp -636.12635356502972 OK ( 5.12 sec) wfn_ex4.inp -636.12635359100307 OK ( 4.96 sec) H2O-4.inp -636.04298707893281 OK ( 6.56 sec) LiH.inp 1.045281E+01 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-3 (202 of 242) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FE/regtest-1 (209 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-9 (210 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 3.81 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104159 OK ( 3.70 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 3.36 sec) H2O-hybrid-b3lyp.inp -76.37338940401855 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-hybrid-1 (206 of 242) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-refine-3 (211 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.32 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.07 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.12 sec) TMC_ana_dip_cl.inp 0.24431502075681572 OK ( 0.06 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.07 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.12 sec) TMC_ana_extend_trajectory.inp - OK ( 0.35 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/TMC/regtest_ana_post_proc (208 of 242) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-11 (212 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 3.52 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 3.38 sec) vib-mixed.inp 2160.694012 OK ( 6.56 sec) dip-mixed.inp -17.248506334900586 OK ( 4.99 sec) vib-int-mixed.inp 2284.491113 OK ( 14.55 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-1-vib (204 of 242) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-as (213 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.94 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.87 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FE/regtest-1 (209 of 242) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rtp-1 (214 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FARMING/regtest-1 farming-1.inp - OK ( 2.47 sec) farming-2.inp - OK ( 2.26 sec) farming-3.inp - OK ( 1.24 sec) farming-4.inp - OK ( 1.92 sec) farming-5.inp - OK ( 1.96 sec) farming-6.inp - OK ( 1.17 sec) farming-7.inp - OK ( 1.81 sec) farming-8.inp - OK ( 1.45 sec) farming-9.inp - OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FARMING/regtest-1 (207 of 242) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-13 (215 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 4.00 sec) be.inp -14.49107600944466 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-as (213 of 242) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-3 (216 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.85 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.75 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.70 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.95 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.74 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.78 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.82 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.74 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.74 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.77 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.67 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.70 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-9 (210 of 242) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-2 (217 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564989 OK ( 3.19 sec) H2plus-rtp-1.inp -0.52809706564989 OK ( 2.25 sec) H2-rtp.inp -0.90223968349591 OK ( 2.72 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.25 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.43 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-rtp-1 (214 of 242) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-3-1 (218 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.65 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.62 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.68 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.72 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.90 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.68 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.67 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.76 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.75 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.77 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.72 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.72 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-11 (212 of 242) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mom-1 (219 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 4.28 sec) check_ex_14.inp 0.005020140884419 OK ( 0.08 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.09 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.04 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.07 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-13 (215 of 242) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-1 (220 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 8.27 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 5.49 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-3 (216 of 242) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-3 (221 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383602517 OK ( 0.67 sec) 2gly_DIIS-NEB.inp -2.62726002521101 OK ( 0.72 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.52 sec) 2gly_DIIS-SD-2.inp -1.06490775790888 OK ( 0.64 sec) 2gly_DIIS-DNEB.inp -1.91989337360663 OK ( 0.88 sec) 2gly_DIIS-SM.inp 1.75820641299315 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-2 (217 of 242) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/optimize_input/regtest-1 (222 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775331 OK ( 0.90 sec) 2gly_CI-NEB.inp -0.18925537289821 OK ( 0.66 sec) 2gly_EB-NEB.inp 49.27319370383255 OK ( 0.88 sec) 2gly_IT-NEB.inp 0.38518828458623 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-1 (220 of 242) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-spin-spin-1 (223 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.16 sec) driver.inp 0.1072347063760515E+03 OK ( 0.35 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.55 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/optimize_input/regtest-1 (222 of 242) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-properties/resp (224 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.16 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 2.91 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.90 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575434 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-cdft-3-1 (218 of 242) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-2 (225 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.71 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 1.75 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 1.88 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 1.46 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-pao-3 (221 of 242) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-1 (226 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 3.55 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 3.66 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231916 OK ( 4.84 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231912 OK ( 4.81 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 3.80 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 3.63 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 5.05 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 4.71 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 1.47 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 1.29 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 1.63 sec) h2o_ot_precond_4.inp -15.85782186381704 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ot-refine-3 (211 of 242) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-field (227 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.00 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-nmr-2 (225 of 242) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FE/regtest-3 (228 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-field efield.inp - OK ( 0.75 sec) dfield.inp - OK ( 0.57 sec) efield_md.inp 0.374760458659E-02 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/Fist/regtest-field (227 of 242) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-optbas (229 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.03 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FE/regtest-3 (228 of 242) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-linearscaling (230 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.88 sec) H-0.inp -0.319258384771667 OK ( 0.45 sec) H2-0.inp -0.993280881213762 OK ( 0.49 sec) H2.inp -0.037305167769230 OK ( 0.21 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SE/regtest-3-1 (226 of 242) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SWARM/regtest-glbopt-1 (231 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.72 sec) ch4-gapw-issc-2.inp 0.1124131341939843E+01 OK ( 3.50 sec) no-gapw-issc-1.inp 0.2411285287412715E+03 OK ( 3.29 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.02 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.56 sec) he-polar-1.inp 0.136258E+02 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-spin-spin-1 (223 of 242) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/TAMC/regtest (232 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 2.89 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 3.08 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 3.06 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 3.04 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 3.97 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 4.91 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-mom-1 (219 of 242) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS (233 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.26 sec) LJ10_minhop_2.inp -0.28422125E-01 OK ( 0.22 sec) LJ10_mincrawl_1.inp -0.28422369E-01 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/SWARM/regtest-glbopt-1 (231 of 242) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-3 (234 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 5.13 sec) CH3OH_periodic.inp 2.456029 OK ( 4.95 sec) graphite.inp -1.073313 OK ( 1.73 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 5.39 sec) graphite_REPEAT.inp 0.006058 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-properties/resp (224 of 242) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lsroks (235 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845317 OK ( 4.36 sec) opt-1.inp -.46916008E+03 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-optbas (229 of 242) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-lrigpw (236 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS C.inp -5.33863059845551 OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS (233 of 242) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FE/regtest-2 (237 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664333 OK ( 0.62 sec) 2gly_IT-NEB-res.inp 0.38518828458623 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/NEB/regtest-3 (234 of 242) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-fftw (238 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/FE/regtest-2 (237 of 242) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-libxc (239 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096401 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QMMM/QS/regtest-lrigpw (236 of 242) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sto (240 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 2.92 sec) w3-filter.inp -51.14051793380914 OK ( 5.31 sec) w3-filter-2.inp -78.30555080270769 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-linearscaling (230 of 242) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/TAMC/regtest dimer.inp -31.336010787009084 OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/TAMC/regtest (232 of 242) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-laplace-mp2-cubic (241 of 242) Starting regression tests in /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-4 (242 of 242) >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/ATOM/regtest-libxc (239 of 242) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lsroks O2.inp -31.43642997434280 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-lsroks (235 of 242) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271166 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-fftw (238 of 242) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sto H2O_t1.inp -75.65968909944998 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-sto (240 of 242) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 1.16 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 1.27 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 1.15 sec) H2O-dft-ls-PROOT4.inp -17.031737702667687 OK ( 1.15 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 1.27 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145986 OK ( 1.13 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145986 OK ( 1.17 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 1.14 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 1.13 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152423 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-dm-ls-scf-4 (242 of 242) done in 25.00 sec >>> /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719840 OK ( 9.95 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944653 OK ( 12.10 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944652 OK ( 11.20 sec) <<< /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/tests/QS/regtest-ri-laplace-mp2-cubic (241 of 242) done in 38.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_cuda/psmp/TEST-local_cuda-psmp-2019-09-19_19-15-37 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=125.76, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=28.421, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=23.031, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.335, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=11.02, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=6.53, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3246 Number of NEW tests 0 Total number of tests 3246 GREPME 0 0 3246 0 3246 X Summary: correct: 3246 / 3246; 62min Status: OK -------------------------------------------------------------------------- Regtest took 3705.00 seconds. -------------------------------------------------------------------------- Thu Sep 19 20:17:22 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-09-19 20:17:23+00:00