StartDate: 2021-03-03 19:52:04+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: efd889193b299668a610331005fc1f1cd4e1f5da CommitTime: 2021-03-03 17:16:22 +0100 CommitAuthor: Matthias Krack CommitSubject: Update headline and prettify Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-coverage-pdbg... success :-) #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: efd889193b299668a610331005fc1f1cd4e1f5da CommitTime: 2021-03-03 17:16:22 +0100 CommitAuthor: Matthias Krack CommitSubject: Update headline and prettify ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local_coverage/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local_coverage -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Wed Mar 3 19:53:56 UTC 2021 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56 regtesting location last dir: /workspace/cp2k/regtesting/local_coverage/pdbg/LAST-local_coverage-pdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 1 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -np 2 /workspace/cp2k/regtesting/local_coverage/pdbg/../../..//exe/local_coverage/cp2k.pdbg cp2k_postfix = cp2k_version = pdbg dir_triplet = local_coverage job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: efd889193b299668a610331005fc1f1cd4e1f5da Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-03-03 17:16:22 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Update headline and prettify --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115564 115564 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS -D__NO_ABORT # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/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-5/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.0/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-201229/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-201229/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.2/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 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 (pdbg) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 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. =========== AR (pdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (pdbg) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local_coverage VERSION=pdbg (make output is written to /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/make.out) make -j 32 ARCH=local_coverage VERSION=pdbg went fine (67 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local_coverage/pdbg/../../..//exe/local_coverage/cp2k.pdbg : linux-vdso.so.1 (0x00007ffd21b6d000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007fc0ad798000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007fc0ad749000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007fc0ad254000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007fc0ad22e000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007fc0ad225000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fc0ad21b000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007fc0ad044000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fc0ad028000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007fc0acd70000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007fc0acd33000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fc0acd10000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007fc0accfa000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007fc0aca5d000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007fc0aca55000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007fc0ac74a000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007fc0ac726000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007fc0abb84000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007fc0abb05000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007fc0ab84a000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fc0ab6fb000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007fc0ab6cf000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007fc0ab68e000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007fc0ab674000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007fc0ab62b000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fc0ab437000) /lib64/ld-linux-x86-64.so.2 (0x00007fc0ad7d1000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007fc0aac36000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fc0aac2b000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 no_abort spglib sirius libvori libbqb Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/test/UNIT/parallel_rng_types_unittest (1 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/UNIT/parallel_rng_types_unittest (1 of 273) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/test/UNIT/memory_utilities_unittest (2 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/UNIT/memory_utilities_unittest (2 of 273) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/test/UNIT/libcp2k_unittest (3 of 273) Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/test/UNIT/grid_unittest (4 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-corr_dipm (5 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-gapw (6 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rs-dhft (7 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sos-mp2-lr (8 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/UNIT/grid_unittest (4 of 273) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rpa-lr (9 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/UNIT/libcp2k_unittest (3 of 273) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-lr (10 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-xastdp (11 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw2x (12 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-negf (13 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-negf-fft (14 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-rpa-axk (15 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-rpa-rse (16 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-hirshfeld-2 (17 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-hirshfeld (18 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SIRIUS/regtest-1 (19 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-embed (20 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615107 OK ( 4.37 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.93 sec) H-noconstraint.inp -0.45734465780303 OK ( 1.04 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.88 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.88 sec) HeH-cdft-3.inp 1.197176182578 OK ( 1.22 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-hirshfeld (18 of 273) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pod (21 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615106 OK ( 4.21 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 2.35 sec) HeH-cdft-state-2.inp 1.849710970190 OK ( 5.10 sec) HeH-mixed-cdft-1.inp 204.357138289206 OK ( 1.56 sec) HeH-mixed-cdft-2.inp 154.149819064042 OK ( 1.65 sec) HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 1.69 sec) HeH-mixed-cdft-8.inp 204.357138289206 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-hirshfeld-2 (17 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-debug-1 (22 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144063 OK ( 11.90 sec) H2O-srLDAlrMP2.inp -14.953293495369506 OK ( 13.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rs-dhft (7 of 273) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-debug-2 (23 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753308 OK ( 23.97 sec) Cubic_RPA_RSE_H2.inp -1.174785704100757 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-rpa-rse (16 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-debug-3 (24 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661840 OK ( 21.32 sec) H2O-sos-mp2-lr.inp -16.861066997407899 OK ( 17.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sos-mp2-lr (8 of 273) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-diag (25 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405789030 OK ( 25.18 sec) RPA_AXK_H2O_svd.inp -17.230359322890919 OK ( 24.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-rpa-axk (15 of 273) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-1 (26 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 12.37 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 43.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-corr_dipm (5 of 273) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-2 (27 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260542 OK ( 17.20 sec) H2O-mp2-gpw-lr.inp -16.964068900720932 OK ( 8.96 sec) H2O-ri-mp2-lr.inp -16.861821881789208 OK ( 13.83 sec) H2O-ri-mp2-lr-mme.inp -16.856185385709392 OK ( 24.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-lr (10 of 273) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-3 (28 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556732 OK ( 16.33 sec) H2O-ri-rpa-lr-mme.inp -16.851027583173384 OK ( 7.49 sec) H2O-rpa-axk-lr.inp -16.840956522840898 OK ( 18.71 sec) H2O-rpa-cubic-lr.inp -16.867724875646491 OK ( 18.67 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756977 OK ( 8.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rpa-lr (9 of 273) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-4 (29 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-negf li_chain.inp - OK ( 95.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-negf (13 of 273) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-5 (30 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 3.74 sec) H2O-32-xtb-ls-2.inp -46.150675466617493 OK ( 1.12 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.42 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 2.05 sec) H2O-32-xtb-ls-5.inp -92.315984900840078 OK ( 1.85 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.92 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 1.86 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 1.97 sec) H2O-xtb-tc2-1.inp -92.315984177511012 OK ( 2.00 sec) H2O-xtb-tc2-2.inp -92.315984177511339 OK ( 1.94 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.97 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 1.07 sec) h2o_vib.inp 1465.664690 OK ( 4.32 sec) tmol.inp -41.908538858132438 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-4 (29 of 273) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-debug (31 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 114.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-negf-fft (14 of 273) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-strong (32 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SIRIUS/regtest-1 Au.inp -147.225566687649092 OK ( 26.58 sec) Fe.inp -253.637351930735775 OK ( 21.35 sec) Fe_dos.inp -253.637351930735775 OK ( 20.97 sec) He-full-potential.inp -2.834735467513945 OK ( 61.07 sec) SrVO.inp -156.376729558317834 OK ( 32.33 sec) LiF.inp -36.658529464113485 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SIRIUS/regtest-1 (19 of 273) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-elpa-2 (33 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484167 OK ( 1.01 sec) H2O-elpa-redistribute-forced.inp -16.973327966484163 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-elpa-2 (33 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-5 (34 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 4.32 sec) H2O-field-gopt-lsd.inp -5.76960970095197 OK ( 7.90 sec) H2O-field.inp - OK ( 29.75 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 1.80 sec) HF-field.inp -5.62817044142138 OK ( 4.06 sec) HF-field-gopt.inp -5.66007154672099 OK ( 2.20 sec) HF-field-debug.inp - OK ( 24.79 sec) HF-dfilter-debug.inp - OK ( 13.63 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 4.99 sec) HF-dfield.inp -5.66099020966660 OK ( 1.91 sec) HF-dfield-debug.inp - OK ( 13.04 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.25 sec) HF-loc-field-gopt.inp -5.66976248345529 OK ( 3.10 sec) HF-loc-field-debug.inp - OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-2 (27 of 273) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Pimd/regtest-1 (35 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.42 sec) h2o_rtp.inp -5.76549019124211 OK ( 15.45 sec) h2o_emd.inp -5.76683221354591 OK ( 8.85 sec) si8_wan.inp -14.36403406802527 OK ( 5.84 sec) si_kp.inp -14.75266668155267 OK ( 8.75 sec) tmol.inp -41.90853885813241 OK ( 1.84 sec) ch2o.inp -7.84456570305608 OK ( 0.50 sec) ch2o_print.inp -7.84456570305608 OK ( 0.63 sec) ch2o_cube.inp -7.84456570305607 OK ( 3.23 sec) ch2o_dens.inp -7.84456570305607 OK ( 3.27 sec) ch2o_loc.inp -13.55045387785808 OK ( 2.77 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.40 sec) si_print.inp -14.75266668154363 OK ( 9.05 sec) si_band.inp -14.75266668154363 OK ( 7.83 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.56 sec) graphite-stm.inp -7.91352193418848 OK ( 27.02 sec) si_dos.inp -14.75266668154363 OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-3 (28 of 273) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Pimd/regtest-2 (36 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.85 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.84 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 3.62 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 13.53 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 1.01 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 3.82 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 2.87 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.34 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 60.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-debug (31 of 273) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-grad (37 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 15.51 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 16.54 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 15.63 sec) O2-HF-uks.inp 524.866496 OK ( 8.03 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 63.74 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 8.22 sec) Ne-pbc-truncated.inp 919.922795 OK ( 9.50 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 27.89 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 34.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw2x (12 of 273) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kp-2 (38 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 84.76 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 96.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-debug-3 (24 of 273) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-2 (39 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102558 OK ( 2.13 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 4.76 sec) He2H-cdft-state-1b.inp 0.515235783269 OK ( 8.87 sec) He2H-cdft-state-2a.inp 1.994632273702 OK ( 7.94 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 3.67 sec) He2H-mixed-cdft-1.inp -6.84813719580674 OK ( 3.31 sec) He2H-mixed-cdft-2.inp -7.90368523992511 OK ( 3.52 sec) He2H-mixed-cdft-3.inp -5.78009324693684 OK ( 2.55 sec) He2H-mixed-cdft-4.inp -6.73674733898890 OK ( 13.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-5 (34 of 273) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt-2 (40 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.46 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.66 sec) ch2o_lsd.inp -7.19650182424154 OK ( 4.69 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.98 sec) tmol.inp -41.90853885813241 OK ( 1.26 sec) h2.inp -1.03458111733093 OK ( 0.76 sec) h2_kab.inp -0.99816595710837 OK ( 0.81 sec) h2o-md.inp -185.14802701162779 OK ( 28.41 sec) h2o_str.inp -5.76547341028038 OK ( 9.88 sec) h2o-atprop.inp -185.16704903779498 OK ( 30.84 sec) h2o-atprop0.inp -187.45499307089003 OK ( 4.87 sec) si_geo.inp -14.55678348978412 OK ( 9.49 sec) si_kp.inp -14.75431646565682 OK ( 91.96 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-1 (26 of 273) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt-3 (41 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716029 OK ( 33.29 sec) bn.inp -50.599959228811898 OK ( 50.84 sec) BNH2-sheet.inp -13.641848377424097 OK ( 45.42 sec) FH-chain.strong.inp -98.638850796748443 OK ( 8.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-strong (32 of 273) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-p-efield (42 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 5.04 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.90 sec) H2O-B3LYP-full.inp 519.822873 OK ( 14.91 sec) H2O-B3LYP-full-restart.inp - OK ( 2.31 sec) CO-PBE0.inp 519.471902 OK ( 12.43 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 21.41 sec) H2O-32-ot_solver.inp 500.422869 OK ( 48.36 sec) Ne-pbc-truncated.inp 890.773794 OK ( 8.28 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 11.21 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 7.92 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 10.03 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 10.12 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 43.37 sec) CH3-PBE-uks.inp 265.243341 OK ( 40.45 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 6.50 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 7.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-xastdp (11 of 273) done in 266.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-stress (43 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846675 OK ( 4.97 sec) He2-cdft-diag-1.inp -4.526329437291666 OK ( 5.83 sec) He2-cdft-diag-2.inp -4.526329530761016 OK ( 5.92 sec) He2-mixed-cdft-diag-1.inp 444.493157682011 OK ( 2.85 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.91 sec) He2-mixed-cdft-diag-3.inp 444.493471275989 OK ( 2.84 sec) He2-mixed-cdft-diag-5.inp 444.493471275989 OK ( 2.72 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.83 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 2.83 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112466604 OK ( 5.32 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417616649 OK ( 4.95 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790120228 OK ( 2.92 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520620 OK ( 35.34 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492704 OK ( 31.55 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423906 OK ( 43.37 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177652 OK ( 37.47 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401343 OK ( 21.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-diag (25 of 273) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-rpa (44 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918443 OK ( 19.94 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918441 OK ( 22.55 sec) CH3-BP-CAUCHY.inp -7.34857884918437 OK ( 21.51 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959403 OK ( 12.85 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 24.78 sec) H2O-ADMMP-OPTX.inp -16.84585714177490 OK ( 7.98 sec) O2-triplet-ADMMS.inp -31.32005439234762 OK ( 58.48 sec) MD-1.inp -8.05212222523909 OK ( 53.12 sec) H2-geo-ALL.inp -1.15560300364763 OK ( 30.33 sec) MD-2-ALL.inp -8.05318571872181 OK ( 38.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-gapw (6 of 273) done in 298.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kg (45 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 30.21 sec) hellium-pbe-4A.inp -4.96152027219929 OK ( 60.59 sec) hellium-pbe-5A.inp -4.96149931118084 OK ( 47.60 sec) ethylene-pbe-4A.inp -26.56120428945649 OK ( 37.70 sec) furane-pbe-4A.inp -80.83277823390668 OK ( 105.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pod (21 of 273) done in 286.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ec (46 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 30.06 sec) h2o_polar.inp 0.164538039002E+02 OK ( 37.92 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 19.30 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 25.94 sec) h2o_gga.inp 0.163373158130E+02 OK ( 79.05 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 93.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-debug-1 (22 of 273) done in 292.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-4 (47 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 89.04 sec) ice.inp -46.31849039724638 OK ( 24.67 sec) ice2.inp -46.30633640910415 OK ( 68.38 sec) Ru_geo.inp -7.01246011343501 OK ( 60.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/xTB/regtest-5 (30 of 273) done in 246.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-8 (48 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170625E-01 OK ( 9.21 sec) H2O_stress_numdiag_mme.inp 7.69448732259E-02 OK ( 12.83 sec) H2_stress_num.inp -3.92969741197E+00 OK ( 22.18 sec) H2_stress_num_mme.inp -1.10026731249E+00 OK ( 11.91 sec) CH3_stress_an.inp 1.66383005249E+01 OK ( 26.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-stress (43 of 273) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-2-3 (49 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331265947E+02 OK ( 91.03 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 86.92 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 37.19 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 108.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-debug-2 (23 of 273) done in 327.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sccs-3 (50 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 30.95 sec) ch2o_t2.inp 0.241502E+00 OK ( 43.60 sec) ch2o_t3.inp 0.182932E+00 OK ( 24.86 sec) ch2o_t4.inp 0.241502E+00 OK ( 17.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt-3 (41 of 273) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-5 (51 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106033642 OK ( 37.23 sec) H2O_grad_gpw.inp -16.990049611859181 OK ( 29.48 sec) H2_H2_no_freeHFX.inp -2.307711033963777 OK ( 11.85 sec) O2_dyn.inp -31.519148246527688 OK ( 14.48 sec) O2_dyn_mme.inp 0.50585576 OK ( 39.45 sec) CH_dyn_screen.inp -5.700371305132109 OK ( 23.25 sec) MOM_MP2_geoopt.inp -13.969020169590074 OK ( 23.68 sec) H2O_MD_mme.inp -17.056807611801180 OK ( 27.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-grad (37 of 273) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx (52 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 30.36 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110476 OK ( 37.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sccs-3 (50 of 273) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-2 (53 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 2.27 sec) H2O-sl.inp -16.68704759379969 OK ( 3.67 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 2.56 sec) H2O-lsd-sl.inp -16.68704759379969 OK ( 3.67 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 2.57 sec) H2O-lsd-sl_ic.inp -16.68704759379969 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-2 (53 of 273) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-7-1 (54 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375795 OK ( 16.32 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243728 OK ( 14.08 sec) RI_RPA_CH3.inp -7.415612316029152 OK ( 21.78 sec) RI_RPA_H2O_SYRK.inp -17.145691221375795 OK ( 16.21 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 8.00 sec) RI_RPA_H2O_minimax.inp -17.145691263470997 OK ( 16.25 sec) RI_RPA_H2O_PBE0.inp -17.122863632433319 OK ( 17.46 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055351 OK ( 22.76 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747370 OK ( 8.82 sec) RI_RPA_H2O_svd.inp -17.145632690184613 OK ( 16.05 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844648 OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-rpa (44 of 273) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mom-2 (55 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 4.07 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 10.46 sec) H2_H2O_ecprim.inp -18.407102543305893 OK ( 6.72 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 25.30 sec) 2H2O_ecmao2.inp -34.502439004061500 OK ( 99.21 sec) H2O_ec.inp -17.262953794247267 OK ( 5.13 sec) HF_ec_dipole.inp -24.891706036834925 OK ( 14.54 sec) HF_ec_field.inp -24.890870603139025 OK ( 13.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ec (46 of 273) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw (56 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 51.41 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 52.47 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.81 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 5.41 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 7.20 sec) w512_pint_piglet.inp 218.99114652708846 OK ( 39.89 sec) w512_pint_qtb_fp0.inp 3.1097152626523581 OK ( 8.95 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 9.17 sec) w512_pint_qtb_fp1-1.restart 3.1548759203858090 OK ( 10.23 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.79 sec) he32_density.inp -2.1415575929544138E-005 OK ( 10.27 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 30.46 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.77 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 31.39 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 31.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Pimd/regtest-2 (36 of 273) done in 340.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rel (57 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kg H2_MD.inp -3.154884774201043 OK ( 34.77 sec) H2_MD-2.inp -3.154887611226012 OK ( 25.73 sec) H2_MD-3.inp -2.128219668105992 OK ( 17.44 sec) H2-libxc.inp -3.045353063882915 OK ( 1.60 sec) H2-libxc-ot.inp -3.045353063674078 OK ( 5.99 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 3.13 sec) geo-phase-1.inp -2.229629926654079 OK ( 39.33 sec) geo-phase-2.inp - OK ( 0.33 sec) H2_KG-1.inp -3.085715087444312 OK ( 1.97 sec) H2_KG-2.inp -3.226998193433442 OK ( 7.79 sec) H2_H2O-xcLC.inp -18.143825548681093 OK ( 3.29 sec) H2_H2O-xcLLP.inp -18.143534965542162 OK ( 3.25 sec) H2_H2O-xcPW86.inp -18.143043341041931 OK ( 3.08 sec) H2_H2O-xcPW91.inp -18.142668217740301 OK ( 3.33 sec) H2_H2O-xcT92.inp -18.143724635395206 OK ( 3.34 sec) H2_H2O_ks.inp -18.130229623675483 OK ( 11.13 sec) H2_H2O_lsks.inp -18.130225855669273 OK ( 8.61 sec) H2-none.inp -3.359680065304367 OK ( 5.24 sec) H2_H2O-vdW.inp -18.149003391709474 OK ( 3.28 sec) H2_H2O-lri.inp 0.00011458 OK ( 15.21 sec) H2_H2O-kglri.inp -18.315742942239609 OK ( 15.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kg (45 of 273) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-qps (58 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.28 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.41 sec) h2o_pint_qs_nve.inp -17.137404051037059 OK ( 20.70 sec) h2o_pint_qs_nose.inp -17.129537082566589 OK ( 20.50 sec) h2o_pint_qs_nose_restart.inp -17.129536882732683 OK ( 20.25 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.29 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.28 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.30 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.28 sec) he32_only.inp -2.1415575929544138E-005 OK ( 58.94 sec) he32_only_restart.inp -1.4377236656991880E-005 OK ( 58.26 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 58.60 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 58.57 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 56.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Pimd/regtest-1 (35 of 273) done in 411.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sccs-1 (59 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564015 OK ( 6.26 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855240 OK ( 8.62 sec) evGW_H2O_PBE.inp -17.052437673882118 OK ( 7.04 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855181415 OK ( 15.56 sec) evGW_OH_PBE.inp -16.414920515685409 OK ( 11.22 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185083780 OK ( 6.37 sec) G0W0_H2O_PBE_periodic.inp -17.144843116452662 OK ( 38.50 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 5.09 sec) evGW_OH_PBE_svd.inp -16.452864482288263 OK ( 11.04 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671216489 OK ( 6.75 sec) scGW0_H2O_PBE.inp -17.118441200805186 OK ( 6.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw (56 of 273) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kp-1 (60 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 51.51 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 49.30 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 97.84 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 75.91 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 58.27 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 44.52 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 39.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt-2 (40 of 273) done in 422.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kp-3 (61 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 32.03 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 37.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sccs-1 (59 of 273) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-slab (62 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860806 OK ( 5.83 sec) H2O-field-gopt-lsd.inp -16.84348812829955 OK ( 10.56 sec) H2O-field.inp -15.90320150373300 OK ( 1.56 sec) H2O-field-lsd.inp -15.92914916395196 OK ( 2.94 sec) HF-field.inp -24.70767796237134 OK ( 16.23 sec) HF-field-gopt.inp -24.70292863028917 OK ( 41.66 sec) HF-field-debug.inp - OK ( 76.78 sec) HF-dfilter-debug.inp - OK ( 40.24 sec) HF-dfield-gopt.inp -24.70417205608766 OK ( 31.48 sec) HF-dfield.inp -24.70404339826437 OK ( 14.04 sec) HF-dfield-debug.inp - OK ( 69.26 sec) HF-loc-field.inp -24.70412191165764 OK ( 16.63 sec) HF-loc-field-gopt.inp -24.72100063320950 OK ( 49.66 sec) HF-loc-field-debug.inp - OK ( 38.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-p-efield (42 of 273) done in 426.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-pseudo (63 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328597 OK ( 3.53 sec) H2O_pao_exp.inp -17.202700832967746 OK ( 23.24 sec) H2O_pao_fock.inp -17.202700809208132 OK ( 53.54 sec) H2O_pao_rotinv.inp -17.202692125274357 OK ( 120.11 sec) H2O_pao_eq_prim.inp -17.202700829854233 OK ( 1.70 sec) H2O_pao_gth.inp -17.202684748187654 OK ( 50.70 sec) H2O_pao_exp_cluster.inp -17.202700830166595 OK ( 2.12 sec) H2O_pao_exp_cluster_sp.inp -17.202700194305073 OK ( 1.70 sec) H2O_pao_exp_sp.inp -17.202699844442691 OK ( 1.66 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 48.39 sec) H2O_pao_exp_hybrid.inp -17.202700830086563 OK ( 9.40 sec) H2O_pao_fock_hybrid.inp -17.202700806800948 OK ( 15.61 sec) H2O_pao_rotinv_hybrid.inp -17.202694073968306 OK ( 43.56 sec) H2O_pao_gth_hybrid.inp -17.202681595947013 OK ( 5.90 sec) H2O_ref2.inp -17.202822380855970 OK ( 3.54 sec) H2O_pao_rotinv_restart.inp -17.202811345581502 OK ( 3.62 sec) H2O_pao_check_grad.inp - OK ( 27.66 sec) H2O_pao_mixing.inp -17.204697953018197 OK ( 34.49 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-2 (39 of 273) done in 469.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-scc (64 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 2.71 sec) H2O-6.inp -17.14603641519600 OK ( 1.06 sec) H2-geo-1.inp -0.58531808518252 OK ( 2.28 sec) H2-geo-2.inp -1.12365243716354 OK ( 7.41 sec) H2-geo-3.inp -1.12364549811055 OK ( 6.49 sec) H2-geo-4.inp -1.09108573600833 OK ( 17.25 sec) H2-geo-5.inp -1.15154865139491 OK ( 43.22 sec) Cu.inp -64.51883502594868 OK ( 4.84 sec) H2O-debug-1.inp -8.12084591824403 OK ( 7.49 sec) H2O-debug-2.inp -16.00183627257294 OK ( 3.36 sec) H2O-debug-3.inp -15.74262975093199 OK ( 1.90 sec) H2O-debug-4.inp -15.74262975093199 OK ( 2.28 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 15.04 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 27.10 sec) H2O-debug-7.inp -34.01122049555222 OK ( 24.78 sec) C2H4-meta.inp -14.34735860769569 OK ( 2.60 sec) test-pdb.inp -115.77996962551713 OK ( 7.52 sec) H2O+SC.inp - OK ( 4.57 sec) spin_restraint.inp -4.63868802467994 OK ( 6.46 sec) H2O-meta_g.inp -17.16168353866056 OK ( 12.39 sec) H2O-meta_hydro.inp -77.65379785769053 OK ( 12.81 sec) H2O-7.inp -17.14737299451042 OK ( 4.38 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 3.19 sec) H2O_wavelet_free2.inp -16.58217277110835 OK ( 3.15 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 2.76 sec) NO2-EFG-1.inp 0.2895206349742043E+00 OK ( 3.50 sec) H2O-8.inp -16.99998002341155 OK ( 2.15 sec) H2O-9.inp -17.16151288984378 OK ( 14.77 sec) H.inp -0.40345508311902 OK ( 2.51 sec) basis_none_1.inp -17.10569678759929 OK ( 28.75 sec) basis_none_2.inp -17.11076726695882 OK ( 20.95 sec) cell-1.inp -21.0495583581 OK ( 2.53 sec) cell-2.inp -21.0496558677 OK ( 2.20 sec) He3_multi_ddapc.inp -7.33496694534082 OK ( 3.59 sec) N.inp -9.66927782045864 OK ( 2.06 sec) N_notfixedMM.inp -9.66080047890017 OK ( 1.97 sec) h2o-otdiag.inp -17.09951347030937 OK ( 6.42 sec) h2o-diag.inp -16.10105776251674 OK ( 1.00 sec) h2o-diag-sub.inp -17.10796281427757 OK ( 2.35 sec) h2o-otdiag-lsd.inp -12.43939517338356 OK ( 6.81 sec) H2O-extpot.inp -17.140002715568354 OK ( 9.45 sec) H-extpot.inp 0.367583149161672 OK ( 2.77 sec) H2O-analytic_vee.inp -17.165089831920714 OK ( 11.85 sec) H2O-read_cube.inp -17.165069594404311 OK ( 8.02 sec) 2H2O_meta_welltemp.inp -34.16302155139824 OK ( 7.82 sec) ND3_meta_welltemp.inp -11.80921591725149 OK ( 4.15 sec) H2O-gapw.inp -17.13880431623730 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-4 (47 of 273) done in 411.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-scc-2 (65 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360943931 OK ( 81.69 sec) H2O_H2_pbe_mp2.inp -18.317851232515373 OK ( 76.86 sec) H2O_H2_pbe_rpa_restart.inp -18.361085676982842 OK ( 17.18 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805931395 OK ( 114.07 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711901 OK ( 21.39 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558166 OK ( 20.67 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 39.60 sec) H2O_H2_pbe_grid.inp -18.324624974104871 OK ( 74.08 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387275 OK ( 16.04 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378193 OK ( 16.58 sec) H_H_given_embed.inp -0.490806789474797 OK ( 6.14 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017163796 OK ( 136.54 sec) H2O_H2_pbe_FAB.inp -18.382658542704355 OK ( 95.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-embed (20 of 273) done in 728.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-debug (66 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 4.33 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 4.52 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 4.40 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 6.87 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 6.88 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 4.82 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 4.95 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 4.63 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.25 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.67 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.69 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 2.06 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.41 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 2.04 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 2.06 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 2.10 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 4.49 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 4.63 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 4.58 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 4.41 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 4.90 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 4.69 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 7.35 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 4.76 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 4.76 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 4.75 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 4.62 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 4.49 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 4.81 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 4.89 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 4.88 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 4.91 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 5.04 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 4.78 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 4.96 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 10.34 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 10.96 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 11.83 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 11.68 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 9.35 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 19.89 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 8.02 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 8.04 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.92 sec) UO2-4x4x4-core-shell-debug.inp 0.000002502559 OK ( 4.51 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.86 sec) UO2-4x4x4-autofit.inp -948.240950200041880 OK ( 2.70 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.48 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.67 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.41 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.46 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.46 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.49 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-7-1 (54 of 273) done in 288.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-3 (67 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.65 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.63 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 1.24 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-debug (66 of 273) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot (68 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 42.86 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505703 OK ( 44.62 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 57.90 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 76.47 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153639 OK ( 64.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mom-2 (55 of 273) done in 290.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-1 (69 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 11.55 sec) hcn_ts_r.inp 0.0841824076 OK ( 11.79 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 9.63 sec) hcn_ts_fix_e.inp -0.0641023820 OK ( 21.81 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 23.35 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 22.67 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 23.44 sec) hcn_md.inp -16.50121471895403 OK ( 13.25 sec) hcn_meta_coord.inp -16.65113632013819 OK ( 16.30 sec) hcn_meta_chaincoord.inp -16.64019903493711 OK ( 15.62 sec) hcn_meta_chaincoord_kind.inp -16.64019903493711 OK ( 16.75 sec) H2O_meta_pop.inp -17.15519747589770 OK ( 16.91 sec) H2O_meta_langevin.inp -17.16840568920108 OK ( 22.51 sec) Au13ico_mtd.inp -433.32355790138536 OK ( 84.81 sec) Au12_rmsd_AB_mtd.inp -397.79481882166999 OK ( 56.47 sec) Au12_rmsd_A_mtd.inp -397.77606915973968 OK ( 63.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-2-3 (49 of 273) done in 442.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-2-1 (70 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kp-3 cc1.inp -45.38964266770470 OK ( 146.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kp-3 (61 of 273) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rtp-3 (71 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650710 OK ( 15.85 sec) si8_kerker.inp -31.15224294859112 OK ( 15.59 sec) si8_pulay.inp -31.16058546019459 OK ( 16.19 sec) si8_broy.inp -31.14863007620930 OK ( 15.81 sec) si8_pulay_md.inp -31.16148751713604 OK ( 70.22 sec) si8_pulay_skip.inp -31.16145405092684 OK ( 29.21 sec) si8_pulay_reduce.inp -31.16058546019461 OK ( 15.85 sec) si8_pulay_restore.inp -31.16058546019459 OK ( 17.02 sec) si8_pulay_inverse.inp -31.16058546019446 OK ( 14.93 sec) si8_pulay_inv_dbcsr.inp -31.16058546018999 OK ( 15.25 sec) si8_pulay_off.inp -33.01431207828356 OK ( 17.31 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986715 OK ( 18.30 sec) si8_pulay_mocubes.inp -31.16058546019459 OK ( 16.59 sec) si7c_kerker_test4.inp -32.89092890929133 OK ( 17.89 sec) si7c_kerker_test4_nopmix.inp -32.96309487122824 OK ( 15.98 sec) si7c_pulay_gapw.inp -32.83710556026522 OK ( 24.02 sec) si7c_broy_gapw.inp -32.76991775845791 OK ( 28.00 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208417 OK ( 29.76 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738998 OK ( 6.40 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873954 OK ( 32.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-5 (51 of 273) done in 448.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-vdw-corr-3 (72 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589268 OK ( 24.59 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460367 OK ( 100.46 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 6.84 sec) H2O-ADMMS.inp -16.85334183947313 OK ( 8.44 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 56.41 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257222 OK ( 79.55 sec) O2-triplett-ADMMS.inp -31.21968910684658 OK ( 16.18 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 8.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-qps (58 of 273) done in 307.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-opt (73 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rel h2o-1.inp -75.93975427735418 OK ( 12.37 sec) h2o-2.inp -75.93978939363686 OK ( 14.40 sec) h2o-3.inp -75.94409355527900 OK ( 51.18 sec) h2o-4.inp -75.95928404045527 OK ( 55.33 sec) h2o-5.inp -75.51398967269469 OK ( 45.66 sec) Hg_rel.inp -19596.66535587879116 OK ( 124.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rel (57 of 273) done in 308.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-block (74 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 1.26 sec) si8_broy_stm.inp -30.92831595126393 OK ( 13.03 sec) si8_broy_wc.inp 1902.3466962013 OK ( 9.96 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 10.41 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 11.02 sec) si8_broy_dav_t300.inp -30.97124289408865 OK ( 16.14 sec) si8_broy_dav_t300_r.inp -31.06536104796975 OK ( 24.75 sec) si8_broy_dav_t5000_r.inp -31.15851464013462 OK ( 17.15 sec) si8_broy_dav_t300_lsd.inp -30.97300207097175 OK ( 30.60 sec) si8_broy_std_md.inp -31.06548770703462 OK ( 47.66 sec) si8_broy_dav_md.inp -31.07283550686635 OK ( 47.39 sec) si8_broy_davsparse_md.inp -31.06607603274074 OK ( 45.75 sec) si8_broy_ch.inp -30.95911274385507 OK ( 34.02 sec) mao_1.inp -34.30168601758560 OK ( 27.53 sec) mao_2.inp -34.30168601758560 OK ( 26.08 sec) mao_3.inp -34.30168601758560 OK ( 26.61 sec) mao_4.inp -16.76483187199736 OK ( 26.79 sec) mao_5.inp -17.15424637321078 OK ( 7.67 sec) local_energy.inp -34.30165995965515 OK ( 9.88 sec) local_stress.inp -31.06560242697201 OK ( 53.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-8 (48 of 273) done in 502.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ls-rtp (75 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089184 OK ( 5.21 sec) H2O-hfx-2.inp -75.88215405089186 OK ( 4.75 sec) H2O-hfx-3.inp -75.90339016479444 OK ( 5.75 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 17.21 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 15.85 sec) H2O_pw.inp -3.7204188635 OK ( 9.31 sec) H2O_pw_a.inp -3.7270114713 OK ( 8.69 sec) H2O_pw_b.inp -1.9046706475 OK ( 7.93 sec) 4H2O-disk.inp -301.75610704463543 OK ( 20.03 sec) 4H2O-mix-disk-ram.inp -301.75610704463543 OK ( 19.43 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463475 OK ( 47.18 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 51.70 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 38.85 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 38.26 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 4.68 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 33.83 sec) H2O-hfx-ls-rtp.inp -16.83980778496803 OK ( 13.93 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 13.16 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 27.04 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 36.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx (52 of 273) done in 435.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/SE/regtest-force-mixing (76 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 1.75 sec) NO2_lsd.inp -41.80953286582677 OK ( 5.58 sec) Ar-2.inp -21.04944231395037 OK ( 1.88 sec) Ar-3.inp -21.04610871679217 OK ( 1.35 sec) H2O_tddfpt.inp - OK ( 9.15 sec) H2O-tddfpt-saop.inp -17.25120086999110 OK ( 21.30 sec) Ar-4.inp -21.02354170107168 OK ( 3.30 sec) Ar-5.inp -20.99356122927982 OK ( 1.48 sec) pyridine.inp -57.88808976772958 OK ( 3.80 sec) Ar-12.inp -20.98454527375588 OK ( 0.61 sec) Ar-6.inp -63.10192148105103 OK ( 1.18 sec) Ar-7.inp -63.10192148105122 OK ( 1.20 sec) Ar-8.inp -63.10192148105123 OK ( 1.41 sec) Ar-9.inp -63.29915444324044 OK ( 2.02 sec) Ar-10.inp -63.29916456439259 OK ( 1.36 sec) Ar-11.inp -63.29916456439261 OK ( 1.48 sec) Ar-13.inp -21.19887770475324 OK ( 3.70 sec) K2.inp -0.37652979317666 OK ( 3.80 sec) H2.inp -1.06345574964566 OK ( 0.78 sec) H2O-geoopt.inp -17.15265559026900 OK ( 4.02 sec) H2O-fixed.inp -17.15247383327696 OK ( 4.00 sec) h2o_dip_berry.inp 2.91646301 OK ( 1.37 sec) h2o_dip_iso.inp 2.88539751 OK ( 1.28 sec) H2-inpp.inp - OK ( 1.00 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.20 sec) core_pp_1.inp -17.06757316686468 OK ( 0.68 sec) core_pp_2.inp -16.52445511182569 OK ( 0.96 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.26 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.42 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.77 sec) H2O-none.inp -17.64549062000246 OK ( 0.61 sec) H2O-noheader.inp -17.64549062000246 OK ( 0.67 sec) h4.t1.inp -2.09271001057910 OK ( 1.08 sec) h4.t2.inp -1.16908577343932 OK ( 1.19 sec) h4.t3.inp -2.02728809228925 OK ( 1.34 sec) h4.t4.inp 2.20545334174375 OK ( 1.27 sec) h4.t5.inp -2.09271001057910 OK ( 1.07 sec) h2.t1.inp -1.13667556232085 OK ( 13.32 sec) h2.t2.inp -1.13667556232084 OK ( 13.08 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 52.60 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.06 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.97 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 2.34 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.98 sec) Ne_debug.inp -34.33457110264346 OK ( 6.05 sec) ghost_md.inp 0.00000000000000 OK ( 5.83 sec) hf.inp -19.51410572386218 OK ( 0.60 sec) He_PBE.inp -1.14398524502662 OK ( 2.06 sec) h2q.inp -0.76162210587787 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-1 (69 of 273) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-xc (77 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.66 sec) ch2o-2.inp -5.75087368892706 OK ( 0.27 sec) ch2o-3.inp -5.75463060809440 OK ( 1.02 sec) H+.inp 0.23499952945092 OK ( 1.55 sec) ch2o-4.inp -5.75087369849489 OK ( 0.91 sec) ch2o-5.inp -5.75463063389097 OK ( 3.04 sec) ch2o.inp -5.75087391751537 OK ( 0.23 sec) ch2o-r.inp -5.75087391754637 OK ( 0.17 sec) ch2o-p.inp -5.75087391754637 OK ( 0.27 sec) co.inp -5.04980895105760 OK ( 0.17 sec) h2o-1.inp -130.55701160134805 OK ( 5.27 sec) h2o-2.inp -130.54671457543000 OK ( 3.90 sec) h2o-3.inp -130.53135445145833 OK ( 4.76 sec) h2o-4.inp -130.55701202522701 OK ( 5.25 sec) h2o.inp -130.41378131485655 OK ( 2.22 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.71 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.45 sec) ch2o-ot2.inp -5.60300975790437 OK ( 0.40 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.44 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.41 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.34 sec) h2o-5.inp -130.55701160134805 OK ( 6.21 sec) test-lsd.inp -5.75878702495210 OK ( 2.05 sec) fa_atprop.inp -5.75463073188988 OK ( 0.64 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.21 sec) h2o_atprop.inp -130.55609411129302 OK ( 15.86 sec) h2o_md.inp -130.43511524968505 OK ( 9.72 sec) h2o_emd.inp -4.06522754234820 OK ( 6.11 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.58 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 8.28 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 4.79 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.81 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.72 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.92 sec) h2o_disp3.inp -130.76542984866688 OK ( 13.71 sec) h2o-6.inp -131.25337252595813 OK ( 13.66 sec) h2o-7.inp -131.26536755467666 OK ( 19.80 sec) h2o-atprop1.inp -130.77763634728424 OK ( 25.40 sec) h2o-atprop2.inp -131.68099550861834 OK ( 26.12 sec) h2o-atprop3.inp -131.33465894123023 OK ( 11.86 sec) c_kp1.inp -13.76936383448731 OK ( 29.85 sec) c_kp2.inp -13.76786043591555 OK ( 23.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-scc (64 of 273) done in 297.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-wfn-fitting (78 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 1.64 sec) H+.TI.inp 0.01842623370778 OK ( 1.53 sec) He2H-.inp -0.64219584186814 OK ( 1.13 sec) H+-bloechl.inp 0.01842328533387 OK ( 1.01 sec) He2H-bloechl-md.inp -0.53855807719276 OK ( 2.60 sec) He2H-bloechl.inp -0.33998448719738 OK ( 1.27 sec) H2O-bloechl.inp -17.15579833529078 OK ( 6.67 sec) H2O-bloechl-Spl.inp -17.15578542650802 OK ( 7.41 sec) H2O-bloechl-restraint.inp -17.14839328266526 OK ( 8.56 sec) CN.inp 0.751382 OK ( 1.32 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 10.05 sec) 2H2O_bsse.inp -0.000221 OK ( 3.65 sec) 2H2O_bsse_r.inp -0.000221 OK ( 2.51 sec) 3H2O_bsse.inp -1.271011 OK ( 5.44 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 5.70 sec) OH-H2O-bsse.inp -0.112213 OK ( 16.75 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 2.74 sec) H2O-langevin-2.inp -17.14566019286754 OK ( 1.86 sec) H2O-ref-1.inp -17.14023455320291 OK ( 4.16 sec) H2O-ref-2.inp -17.14023455845743 OK ( 2.31 sec) H2O-ata.inp -17.14619637155053 OK ( 2.58 sec) CN-lowdin.inp 1.000000 OK ( 1.31 sec) H-ROKS.inp -0.47437344093798 OK ( 1.54 sec) N-ROKS.inp -9.72861898224376 OK ( 1.85 sec) O2-ROKS.inp -31.86289250218326 OK ( 6.72 sec) H+solv1.inp -0.10460403923650 OK ( 5.61 sec) H2O-solv.inp -14.76967241543186 OK ( 5.39 sec) H2O-solv2.inp -14.76967241543186 OK ( 5.60 sec) H2O-xc_none.inp -13.34544293762795 OK ( 4.83 sec) dynamics.inp -15.53408184297408 OK ( 1.29 sec) CH3OH.inp - OK ( 1.51 sec) rsgrid-dist-2.inp -17.15330028606839 OK ( 6.83 sec) rsgrid-dist-3.inp -16.47649111001171 OK ( 6.17 sec) dynamics-2.inp -17.19699427513608 OK ( 6.23 sec) ghost_overlap.inp -17.10554013359481 OK ( 3.82 sec) ghost_overlap_vdw.inp -17.10561530430211 OK ( 4.08 sec) NO2-mulliken.inp 1.000000 OK ( 5.75 sec) NO2-lowdin.inp 1.000000 OK ( 7.63 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053484 OK ( 1.91 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242790 OK ( 12.91 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577839 OK ( 36.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-3 (67 of 273) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt (79 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot C2H4-init.inp -12.67942273926147 OK ( 0.97 sec) C2H4.inp -13.40449179131767 OK ( 5.86 sec) He2_ddapc_constraint.inp -5.12409717641054 OK ( 6.45 sec) He2_ddapc_constraint-2.inp -45.93912247636334 OK ( 6.83 sec) He2_ddapc_constraint-3.inp -6.83736408113403 OK ( 7.13 sec) He2_none.inp -5.14307655580264 OK ( 3.47 sec) He2_none_full_all.inp -5.14633419449029 OK ( 8.08 sec) He2_none_full_single.inp -5.14635296460521 OK ( 6.24 sec) He2_none_full_inverse.inp -5.14635321509402 OK ( 7.09 sec) He2_lumos.inp - OK ( 17.90 sec) H2O-geo-ot-evals.inp -16.79779859561354 OK ( 3.03 sec) H2O-geo-ot-mols.inp -33.56384349082335 OK ( 5.38 sec) H2O-geo-ot-pdos.inp -17.11010057083345 OK ( 10.84 sec) H2O-geo-pdos.inp -17.11090886162143 OK ( 9.03 sec) H2O-geo-pdos_comp.inp -17.11090886166300 OK ( 14.24 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083343 OK ( 15.93 sec) H2O-geo-pdos_comp_list.inp -17.11090886166300 OK ( 13.68 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 8.17 sec) sic_ddapc_rt.inp -13.49756236388717 OK ( 3.89 sec) He2_ddapc_constraint-4.inp -5.11306984458310 OK ( 7.01 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 40.42 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115974 OK ( 18.32 sec) sic_energy.inp -16.68885651353143 OK ( 1.50 sec) C2H4-elf.inp -13.40989428421631 OK ( 4.00 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.55 sec) He_a_xz.inp -2.79892418663801 OK ( 0.54 sec) He_a_yz.inp -2.79892418663801 OK ( 0.57 sec) He_a_xy.inp -2.79892418663801 OK ( 0.58 sec) He_a_x.inp -2.79892988624922 OK ( 0.56 sec) He_a_y.inp -2.79892988624922 OK ( 0.58 sec) He_a_z.inp -2.79892988624923 OK ( 0.56 sec) H2O-geo-dos-1.inp -17.11090886164506 OK ( 9.05 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 8.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot (68 of 273) done in 271.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt-stda (80 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672480 OK ( 90.83 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 64.36 sec) Hplus_dbl_cstr_md.inp -0.240556884153797 OK ( 32.32 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 35.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-2-1 (70 of 273) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-libxc (81 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 1.00 sec) geo_opt_cg_2pnt.inp -35.282422123859696 OK ( 1.09 sec) geo_opt_cg_fit.inp -35.282422125840128 OK ( 2.53 sec) geo_opt_cg_gold.inp -35.282422125930715 OK ( 2.13 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.74 sec) cell_opt_direct_bfgs.inp -35.644084205321640 OK ( 1.65 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 2.34 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 6.46 sec) cell_opt_direct_lbfgs.inp -35.644084204251314 OK ( 1.07 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653592 OK ( 6.54 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084165294558 OK ( 4.14 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939222 OK ( 10.03 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203157576 OK ( 8.01 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084203406457 OK ( 4.07 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.26 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241965 OK ( 1.58 sec) cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 3.76 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 3.47 sec) cs_geo_opt_lbfgs.inp -34.165775670048291 OK ( 0.55 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 1.87 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049034 OK ( 2.03 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578712 OK ( 6.46 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212171 OK ( 0.89 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767847 OK ( 3.37 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395703952291 OK ( 3.06 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859438467 OK ( 5.58 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395841696230 OK ( 3.18 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395811836879 OK ( 2.78 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265929 OK ( 1.56 sec) cell_sym_cubic.inp -129.122479135684529 OK ( 4.78 sec) cell_sym_hexagonal.inp -129.052065328211825 OK ( 5.32 sec) cell_sym_monoclinic.inp -129.286370371602089 OK ( 5.37 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702840265 OK ( 5.03 sec) cell_sym_none.inp -129.286370206575668 OK ( 5.41 sec) cell_sym_orthorhombic.inp -129.286369453605744 OK ( 5.61 sec) cell_sym_rhombohedral.inp -129.034371050828440 OK ( 4.36 sec) cell_sym_tetragonal_ab.inp -129.236924336212837 OK ( 4.39 sec) cell_sym_tetragonal_ac.inp -129.221950279004488 OK ( 4.24 sec) cell_sym_tetragonal_bc.inp -129.123186086819999 OK ( 4.37 sec) cell_sym_tetragonal.inp -129.236924336212837 OK ( 4.57 sec) cell_sym_triclinic.inp -129.286370206575668 OK ( 5.28 sec) cell_opt_constraint_none.inp -1210.562919203155388 OK ( 6.08 sec) cell_opt_constraint_xy.inp -1210.460826329254587 OK ( 5.21 sec) cell_opt_constraint_z.inp -1210.524637046745283 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-opt (73 of 273) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-2-2 (82 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 166.80 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 37.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/SE/regtest-force-mixing (76 of 273) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-1 (83 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 2.27 sec) base2.inp -4.08611630192434 OK ( 23.47 sec) base3.inp -4.08519715577319 OK ( 43.66 sec) str1.inp -4.08612900850098 OK ( 19.65 sec) str2.inp -32.67544573650540 OK ( 123.60 sec) str3.inp -4.08521550626912 OK ( 121.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-scc-2 (65 of 273) done in 339.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-6-2 (84 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055948 OK ( 10.66 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 7.19 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 4.05 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 4.32 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 7.81 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 2.21 sec) H2O-ls-emd-scf-restart.inp -17.08906866055948 OK ( 2.83 sec) H2O-ls-emd-mcweeny.inp -17.08906866055948 OK ( 9.93 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336568 OK ( 2.84 sec) emd-KG.inp -18.11820168769542 OK ( 5.99 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 5.17 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 4.85 sec) H2O-ls-emd-mixing.inp -17.08894042536668 OK ( 17.77 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 136.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ls-rtp (75 of 273) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-12 (85 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 3.10 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 2.76 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 15.99 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 14.61 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 3.44 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 3.67 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 16.09 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 3.35 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 4.16 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 8.42 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 17.62 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt (79 of 273) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lvlshift (86 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 12.00 sec) wfn_mix_1.inp -16.04727679178488 OK ( 5.10 sec) wfn_mix_2.inp -17.19408422718476 OK ( 22.18 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 16.47 sec) wfn_mix_loc-1.inp -16.86459883779067 OK ( 9.40 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 17.44 sec) wfn_mix_loc_mark-1.inp -16.75084004876583 OK ( 5.97 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 18.43 sec) H2O-delta-01.inp -16.81088193411482 OK ( 53.17 sec) H2O-delta-02.inp -17.17819891050896 OK ( 26.43 sec) H2O-delta-03.inp -16.81088185881683 OK ( 48.84 sec) H2O-delta-04.inp -17.17819854564583 OK ( 24.42 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 16.78 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 11.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rtp-3 (71 of 273) done in 299.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-plus_u (87 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418978 OK ( 44.77 sec) H2-block-02.inp -5.92585104418978 OK ( 43.94 sec) H2-block-03.inp -5.92585104418978 OK ( 44.42 sec) H2-block-04.inp -5.92585104418978 OK ( 43.97 sec) H2-block-05.inp -6.05772455352326 OK ( 9.44 sec) H2-block-06.inp -5.79943194410648 OK ( 96.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-block (74 of 273) done in 289.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-1-3 (88 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.06 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.06 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.05 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.06 sec) 3He_PBE.inp -1.898978064584 OK ( 0.06 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.06 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.05 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.06 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.06 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.08 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.08 sec) 1H2_PBE.inp -1.15888443195051 OK ( 28.87 sec) 3H2_PBE.inp -0.79527067237614 OK ( 47.55 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 29.21 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 51.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-xc (77 of 273) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-4 (89 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903322 OK ( 22.89 sec) argon06.inp -85.18920856558486 OK ( 13.35 sec) argon07.inp -85.02497817794048 OK ( 38.56 sec) argon08.inp -85.02306261372594 OK ( 37.14 sec) argon09.inp -85.02787775598837 OK ( 19.50 sec) argon10.inp -85.02786470427094 OK ( 22.46 sec) argon11.inp -84.67837136855287 OK ( 36.66 sec) argon12.inp -84.67843111945483 OK ( 50.31 sec) argon13.inp -84.81673425599620 OK ( 17.46 sec) argon14.inp -84.69943317947234 OK ( 6.28 sec) argon-beef.inp -42.46387625350557 OK ( 41.73 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.82 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 5.47 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 14.74 sec) dftd3bj_t4.inp -84.2983390350 OK ( 9.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-vdw-corr-3 (72 of 273) done in 348.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-1 (90 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 15.31 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 39.37 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 7.97 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.39 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.50 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 6.17 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 13.41 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 5.93 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 7.99 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 7.52 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 2.15 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 10.88 sec) water_xTB.inp 0.185374E+00 OK ( 23.66 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 24.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-tddfpt-stda (80 of 273) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw-ic-model (91 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071322 OK ( 25.72 sec) CH3-PBE0.inp -7.36936246287971 OK ( 19.87 sec) CH3-PBE0_TC.inp -7.35880126707147 OK ( 39.57 sec) CH4-HSE06.inp -8.07752172778818 OK ( 18.69 sec) CH4-HSE06_2.inp -8.07752172778818 OK ( 18.17 sec) CH4-HSE06_TC_2.inp -8.07752172778818 OK ( 25.70 sec) CH4-rsLDA.inp -8.07876568953436 OK ( 20.63 sec) CH4-PBE0.inp -8.07859057522785 OK ( 14.10 sec) CH4-PBE0_TC.inp -8.06493647354333 OK ( 27.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-wfn-fitting (78 of 273) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-md (92 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 38.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw-ic-model (91 of 273) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-1 (93 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 2.42 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 2.37 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.32 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.29 sec) water_massive.inp -0.643671130135E+01 OK ( 1.39 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 2.54 sec) acn-3.inp - OK ( 1.26 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.36 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.33 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.34 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.32 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.64 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.81 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.42 sec) test_pair.inp -0.138093943980071 OK ( 0.13 sec) test_ub1.inp 3.217393655177664 OK ( 0.04 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 3.50 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 2.35 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 2.54 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 2.42 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.37 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.35 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.78 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.87 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.48 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 2.47 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 2.31 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 2.61 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.27 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 2.33 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 2.71 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 2.45 sec) interface.inp -0.582242994901E+00 OK ( 0.20 sec) interface-2.inp - OK ( 0.18 sec) mfi_geo.inp 0.1229559807 OK ( 2.19 sec) mfi_geo2.inp 0.0119785072 OK ( 3.95 sec) mfi_geo3.inp 0.0000039863 OK ( 5.69 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.70 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.64 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.67 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.47 sec) argon_opt_cell.inp -0.1961397869 OK ( 19.17 sec) argon_opt_cell_ks.inp -0.1951755517 OK ( 15.07 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.84 sec) Si_tersoff.inp -4.9278652447 OK ( 3.85 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.31 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.42 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.41 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.41 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-12 (85 of 273) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-mp2 (94 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887043 OK ( 76.46 sec) H2O_mixed_periodic_planar.inp -17.23057683721702 OK ( 80.79 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192010 OK ( 46.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-2-2 (82 of 273) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-2 (95 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 129.15 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 115.82 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 116.66 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 115.20 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 105.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-slab (62 of 273) done in 586.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nonortho (96 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kp-1 c_1.inp -45.10384660417697 OK ( 43.70 sec) c_2.inp -45.68042106170505 OK ( 73.76 sec) c_3.inp -45.66762356227650 OK ( 49.69 sec) c_4.inp -45.66762356227650 OK ( 47.02 sec) c_5.inp -46.02680478899986 OK ( 30.60 sec) c_6.inp -45.65758013574228 OK ( 30.55 sec) c_gapw.inp -302.06260708591793 OK ( 48.75 sec) c_gapwxc.inp -45.66746891470722 OK ( 48.21 sec) cn_1.inp -49.27303752714513 OK ( 61.22 sec) c_dos.inp -45.65699752126598 OK ( 194.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kp-1 (60 of 273) done in 637.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-4 (97 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 20.30 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 20.73 sec) c2h2-gpw-off.inp -12.47387109223786 OK ( 20.62 sec) c2h2-gpw-off.inp 0.261219 OK ( 21.19 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 20.22 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 20.52 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 21.08 sec) c2h2-gpw-restore.inp 0.261219 OK ( 20.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lvlshift (86 of 273) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/SE/regtest (98 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314689 OK ( 0.79 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 16.42 sec) H2O-qmmm-gauss-2.inp -16.86188849951836 OK ( 2.32 sec) H2O-qmmm-gauss-3.inp -16.83342020737274 OK ( 2.67 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 5.03 sec) H2O-qmmm-gauss-5.inp -16.86188849951836 OK ( 2.32 sec) H2O-qmmm-gauss-6.inp -16.78375982393609 OK ( 2.17 sec) H2O-qmmm-gauss-7.inp -16.89896479548617 OK ( 2.32 sec) H2O-qmmm-gauss-8.inp -16.87501328403020 OK ( 2.29 sec) H2O-qmmm-gauss-9.inp -16.69361998788433 OK ( 1.96 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 1.57 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.75 sec) H2O-qmmm-gauss-12.inp -16.85836829399436 OK ( 2.24 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 6.22 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 3.31 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 10.88 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 2.39 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 4.51 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 4.63 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 7.77 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 7.55 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 47.33 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357935 OK ( 67.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-1 (83 of 273) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-7-2 (99 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 5.11 sec) H2O-rks-otcg.inp 0.00810424619584 OK ( 6.62 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 6.20 sec) H2O-uks-otcg.inp 0.00708256745141 OK ( 10.45 sec) H2O-rks-diag-mulliken.inp 0.04016461164773 OK ( 5.56 sec) H2O-rks-otcg-mulliken.inp 0.04016161476587 OK ( 6.70 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 6.37 sec) H2O-uks-otcg-mulliken.inp 0.04340807277192 OK ( 9.01 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 2.30 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.58 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 3.56 sec) H2O-uks-otcg-lowdin.inp 0.03279099850996 OK ( 4.00 sec) H2O-rks-u_ramping.inp 0.04016157905287 OK ( 16.31 sec) H2O-uks-u_ramping.inp 0.04016672557326 OK ( 26.24 sec) H2O-rks-u_ramping_reset.inp 0.04016030367842 OK ( 22.65 sec) H2O-uks-u_ramping_reset.inp 0.04016518517130 OK ( 35.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-plus_u (87 of 273) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-uks-1 (100 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 167.90 sec) Ar_2.inp -1055.79170847234127 OK ( 11.06 sec) Ar_3.inp -1055.30526447111311 OK ( 11.69 sec) Al_1_4.inp -8.27931596571919 OK ( 92.81 sec) H_sym.inp - OK ( 5.94 sec) cc1.inp -45.64761389790375 OK ( 164.70 sec) cc2.inp -46.03625569798420 OK ( 173.08 sec) C_bs.inp -11.26359819446581 OK ( 18.07 sec) C_band1.inp -45.08915810850810 OK ( 42.75 sec) C_band2.inp -45.08915810850810 OK ( 41.84 sec) C_band3.inp -45.08903830921180 OK ( 55.41 sec) ccn1.inp 12.8455 OK ( 58.44 sec) ccn2.inp 12.8456 OK ( 69.21 sec) ccn3.inp 3.7586 OK ( 27.21 sec) ccn4.inp 3.7586 OK ( 34.44 sec) cc2_lri.inp -55.63725191323950 OK ( 103.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kp-2 (38 of 273) done in 1090.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-periodic (101 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227319 OK ( 34.58 sec) C-HF-q4-semi.inp 7.4532330837 OK ( 24.01 sec) C-rsPBE-q4-semi.inp 7.3738759544 OK ( 28.97 sec) C-rsPBE-q4-num.inp 7.3738759041 OK ( 10.09 sec) C-rsPBE-q4-num-herm.inp 7.3738759174 OK ( 8.88 sec) H-B3LYP-q1.inp 2.5428633314 OK ( 29.79 sec) O-B97-q6.inp 30.4819187854 OK ( 41.17 sec) O-PBE0-q6.inp 2055.4451946278 OK ( 76.05 sec) O_KG.inp 0.9385716533E-01 OK ( 0.27 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.41 sec) C_nlcc_2.inp -6.886838336582 OK ( 2.53 sec) C_nlcc_3.inp 21.5211503383 OK ( 47.93 sec) C_nlcc_4.inp 1463.9083326521 OK ( 272.73 sec) upf1.inp -5.352864657647 OK ( 0.93 sec) upf2.inp -5.363886120382 OK ( 0.98 sec) ecp1.inp -5.362932801635 OK ( 0.26 sec) ecp2.inp -5.362932801635 OK ( 0.35 sec) ecp3.inp -14.882766372377 OK ( 0.45 sec) C_basis1.inp -37.747721651890 OK ( 0.67 sec) C_basis2.inp -37.728835366125 OK ( 0.12 sec) C_basis3.inp -13.923782735900 OK ( 0.57 sec) C_grb.inp -5.360945665362 OK ( 2.29 sec) C_grb2.inp -5.360945665362 OK ( 2.26 sec) Li_NLCC.inp 0.5527955347 OK ( 14.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-pseudo (63 of 273) done in 618.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-4 (102 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 10.44 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826015 OK ( 8.48 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542260 OK ( 9.04 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826015 OK ( 8.51 sec) MD-1.inp -8.09070010111086 OK ( 43.53 sec) MD-2_OT.inp -8.08815690678399 OK ( 44.85 sec) MD-2_no_OT.inp -8.08817594713599 OK ( 44.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-4 (89 of 273) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw (103 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012311 OK ( 38.15 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 37.09 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 6.18 sec) Ar_spatial_dep_dielec.inp -33.08869360711059 OK ( 30.06 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 75.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-1-3 (88 of 273) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-6 (104 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877241 OK ( 21.04 sec) RI_MP2_H2O_MME.inp -17.054236987687045 OK ( 5.06 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399840522 OK ( 24.24 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 10.52 sec) opt_basis_O_ext_init.inp -0.09704622657274 OK ( 22.52 sec) opt_basis_O_auto_gen.inp -0.09700205254792 OK ( 29.27 sec) opt_basis_O_num_func.inp -0.09706601269559 OK ( 22.40 sec) RI_MP2_CH3_auto.inp -7.283986189880470 OK ( 10.81 sec) RI_MP2_H2O_svd.inp -17.049450979836426 OK ( 7.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-mp2 (94 of 273) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-1 (105 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.43 sec) Ag.inp -5315.691187428906 OK ( 2.91 sec) Al.inp -242.815232497788 OK ( 1.70 sec) Am.inp -30427.792798441984 OK ( 3.61 sec) Ar.inp -526.694446799818 OK ( 1.66 sec) As.inp -2260.822276847684 OK ( 2.41 sec) At.inp -21838.167125322649 OK ( 0.37 sec) Au.inp -19017.203789897991 OK ( 1.05 sec) Ba.inp -8135.267022793057 OK ( 0.81 sec) Be.inp -12.028666750855 OK ( 0.29 sec) Bi.inp -21538.492056252533 OK ( 3.25 sec) B.inp -24.642996122822 OK ( 1.85 sec) Bk.inp -29092.102935137045 OK ( 1.92 sec) Br.inp -2573.230344502086 OK ( 0.18 sec) Ca.inp -36.624348718726 OK ( 0.15 sec) Cd.inp -4755.162250522530 OK ( 0.10 sec) Ce.inp -7580.953295739570 OK ( 0.79 sec) Cf.inp -32945.088998310428 OK ( 0.80 sec) C.inp -37.800453482379 OK ( 1.67 sec) Cl.inp -12.014421996940 OK ( 0.18 sec) Cm.inp -32145.587504855048 OK ( 0.90 sec) Co.inp -1380.064008932950 OK ( 1.85 sec) Cr.inp -1048.280115347612 OK ( 1.34 sec) Cs.inp -7783.852858866991 OK ( 2.51 sec) Cu.inp -1660.947580362262 OK ( 3.02 sec) Dy.inp -12424.359254432251 OK ( 2.41 sec) Er.inp -13365.376348109559 OK ( 1.95 sec) Es.inp -28975.418149043016 OK ( 0.11 sec) Eu.inp -11038.900942216122 OK ( 2.19 sec) Fe.inp -1269.185907354047 OK ( 0.15 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344750 OK ( 1.74 sec) Fr.inp -24256.533496930377 OK ( 1.88 sec) Ga.inp -141.305136524845 OK ( 0.33 sec) Gd.inp -10382.687670791551 OK ( 0.74 sec) Ge.inp -2076.605271023542 OK ( 2.67 sec) He.inp -2.855160426154 OK ( 0.08 sec) Hf.inp -14315.157855084744 OK ( 0.46 sec) Hg.inp -18489.969415112209 OK ( 3.99 sec) H.inp -0.457648648451 OK ( 0.08 sec) Ho.inp -12061.463640656371 OK ( 2.18 sec) I.inp -6277.337937891352 OK ( 0.09 sec) In.inp -5742.002592064509 OK ( 2.49 sec) Ir.inp -16809.392853649293 OK ( 2.78 sec) K.inp -599.894767798057 OK ( 0.08 sec) Kr.inp -1202.238539503367 OK ( 0.53 sec) La.inp -8907.178393447984 OK ( 0.68 sec) Li.inp -7.448964316275 OK ( 0.05 sec) Lr.inp -33560.761446558608 OK ( 1.09 sec) Lu.inp -13847.754838319977 OK ( 0.78 sec) Md.inp -32034.920390459029 OK ( 1.12 sec) Mg.inp -199.838235999810 OK ( 0.08 sec) Mn.inp -1148.426745992359 OK ( 1.42 sec) Mo.inp -7.280764062212 OK ( 0.26 sec) Na.inp -162.164361900050 OK ( 3.47 sec) Nb.inp -3788.706944734593 OK ( 0.76 sec) Nd.inp -9285.360557295478 OK ( 2.51 sec) Ne.inp -128.741292431383 OK ( 2.56 sec) Ni.inp -1507.584369129009 OK ( 2.19 sec) N.inp -54.324392743876 OK ( 0.49 sec) No.inp -32781.062987846977 OK ( 0.81 sec) Np.inp -26324.227023421812 OK ( 0.72 sec) O.inp -74.916452218172 OK ( 0.48 sec) Os.inp -16293.593739778908 OK ( 1.36 sec) Pa.inp -25009.637645804247 OK ( 1.63 sec) Pb.inp -19523.620036653563 OK ( 2.87 sec) Pd.inp -4937.941493761914 OK ( 3.22 sec) P.inp -341.025422074613 OK ( 4.39 sec) Pm.inp -9651.249736044909 OK ( 1.96 sec) Po.inp -20670.502303047524 OK ( 1.59 sec) Pr.inp -8895.969300207915 OK ( 0.43 sec) Pt.inp -16995.855824396447 OK ( 0.35 sec) Pu.inp -27028.459891878851 OK ( 3.31 sec) Ra.inp -14723.104398983738 OK ( 0.29 sec) Rb.inp -2936.319637163680 OK ( 1.04 sec) Re.inp -15779.783125021488 OK ( 0.75 sec) Rh.inp -4682.991529519687 OK ( 0.44 sec) Rn.inp -21819.776384259432 OK ( 2.12 sec) Ru.inp -4438.882360361493 OK ( 1.56 sec) Sb.inp -6310.230407621450 OK ( 1.31 sec) Sc.inp -758.665287388328 OK ( 1.14 sec) Se.inp -2401.120959563850 OK ( 2.05 sec) Si.inp -289.360567005379 OK ( 1.54 sec) S.inp -398.093297681922 OK ( 1.69 sec) Sm.inp -10038.122558654824 OK ( 3.15 sec) Sn.inp -6019.814831869657 OK ( 1.73 sec) Sr.inp -3129.388218546493 OK ( 1.29 sec) Ta.inp -14795.474901677375 OK ( 1.94 sec) Tb.inp -11229.649115708415 OK ( 1.06 sec) Tc.inp -4206.714144398892 OK ( 0.74 sec) Te.inp -6614.277191170418 OK ( 2.01 sec) Th.inp -24362.665311389992 OK ( 2.84 sec) Ti.inp -849.069869775764 OK ( 1.88 sec) Tl.inp -18964.980392422709 OK ( 0.83 sec) Tm.inp -12943.673231341236 OK ( 2.63 sec) U.inp -25598.130377186091 OK ( 3.09 sec) V.inp -941.660675122607 OK ( 0.49 sec) W.inp -15283.018032218462 OK ( 1.98 sec) Xe.inp -5307.534782330818 OK ( 0.73 sec) Yb.inp -13395.794054369193 OK ( 0.92 sec) Y.inp -3333.557345854184 OK ( 0.67 sec) Zn.inp -1699.535304184784 OK ( 0.24 sec) Zr.inp -3536.662607697583 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-1 (90 of 273) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-cdft (106 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 2.39 sec) H2_pao_exp.inp -1.160920889695268 OK ( 32.27 sec) H2_pao_fock.inp -1.160920879048551 OK ( 28.88 sec) H2_pao_rotinv.inp -1.160920882475795 OK ( 8.85 sec) H2_pao_gth.inp -1.160920853931502 OK ( 18.42 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 11.90 sec) H2_pao_exp_checkgrad.inp - OK ( 4.46 sec) H2_pao_fock_checkgrad.inp - OK ( 8.23 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.16 sec) H2_pao_gth_checkgrad.inp - OK ( 16.14 sec) H2_pao_fock_checkforces.inp - OK ( 9.23 sec) H2_pao_rotinv_checkforces.inp - OK ( 8.72 sec) H2O_hybrid_ML.inp -17.187378917462425 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-1 (93 of 273) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-2-2 (107 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.49 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.46 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.77 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.74 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.78 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 1.12 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699650 OK ( 1.12 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 1.14 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.76 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.64 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.83 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055820 OK ( 1.00 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 1.00 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 1.09 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.91 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 1.00 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.94 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.97 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 1.07 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788053 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.70 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 2.17 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 3.44 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.97 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.73 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.46 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.96 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.36 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.71 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 1.43 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.91 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 2.09 sec) UO2-2x2x2-cascade-1.inp -77.223324647984754 OK ( 4.26 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.91 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.74 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.73 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 1.03 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.77 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.93 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.71 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070537 OK ( 1.06 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067226 OK ( 0.49 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070466 OK ( 0.56 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853882 OK ( 2.66 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851949 OK ( 0.50 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855303 OK ( 0.59 sec) UO2-4x4x4-fixd.inp -619.588154772236408 OK ( 1.85 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.00 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 2.90 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.52 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-7-2 (99 of 273) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-1 (108 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361506 OK ( 40.83 sec) almo-md-full-x-then-scf.inp -136.986095054989903 OK ( 59.53 sec) almo-md-no-aspc.inp -136.473484272127791 OK ( 20.03 sec) xalmo-scf-md.inp -136.705599283542853 OK ( 40.29 sec) almo-md.inp -136.622582484209261 OK ( 23.84 sec) almo-md-wannier.inp -136.473478973445395 OK ( 15.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-md (92 of 273) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-1-1 (109 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.31 sec) mol.inp -0.713831957463E+02 OK ( 37.47 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.43 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.50 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.13 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.18 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.64 sec) water_3_fdbg_inv.inp -352.12828908277055 OK ( 3.74 sec) water_3_full.inp -12.8190719912 OK ( 1.94 sec) water_3_full_num.inp -12.8190719693 OK ( 1.87 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 9.41 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.95 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 9.57 sec) zwitt.inp -0.336338875788E+02 OK ( 8.93 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 15.11 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 15.62 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 16.51 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 19.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/SE/regtest (98 of 273) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-4 (110 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 75.49 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 77.03 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272429 OK ( 75.07 sec) si8_noort_broy_wc_direct_ene.inp 555.1771784309 OK ( 74.47 sec) si8_lsd_broy_stm.inp -30.92831595126393 OK ( 21.21 sec) si8_lsd_broy_wc_ene.inp 1440.4655687675 OK ( 17.41 sec) si8_lsd_broy_wc.inp 2032.3788476557 OK ( 17.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-6-2 (84 of 273) done in 364.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kind (111 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 4.17 sec) CH4-PBE0_TC.inp -7.94392207394982 OK ( 13.51 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 15.45 sec) CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 20.64 sec) CH4-PBE0_TC_LRC.inp -7.96099821193434 OK ( 17.00 sec) farming-1.inp - OK ( 30.20 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853457 OK ( 3.10 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 27.66 sec) wB97X-V.inp -1.11098988553847 OK ( 8.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-4 (102 of 273) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-polar (112 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.22 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.41 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 5.84 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.69 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 4.74 sec) no-gapw-1.inp 0.243661E+04 OK ( 13.05 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.72 sec) no-gapw-3.inp 0.135135E+05 OK ( 7.10 sec) no-gapw-4.inp 0.380130E+03 OK ( 11.88 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.74 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.02 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 6.33 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 12.24 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 12.94 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.82 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.03 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.49 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.57 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 3.54 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.07 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 7.14 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-6 (104 of 273) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-5 (113 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-4 CO.inp -111.98853660284701 OK ( 2.73 sec) CO_xastpxfh.inp -92.34078808080926 OK ( 6.44 sec) CO_xastpxfh_locall.inp -92.76703520816216 OK ( 9.78 sec) CO_xastpxfh_150Ry.inp -92.84739365620254 OK ( 11.97 sec) CO_xastpxfh_pdos.inp -92.34078808080926 OK ( 8.78 sec) H2O_gpw.inp -17.10774257570923 OK ( 9.13 sec) Ne-BP.inp -128.04346037104057 OK ( 8.89 sec) H2O_gpw_full_gapw.inp -17.10774257570923 OK ( 9.27 sec) H2O_Onopaw.inp -17.10774257570884 OK ( 9.52 sec) H2O_allnopaw.inp -16.14000416639937 OK ( 76.67 sec) H2O_Hnopaw_pp.inp -14.67461500144420 OK ( 1.50 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.97 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 3.29 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.99 sec) H2O_Onopaw_gop.inp -17.10699808931186 OK ( 8.52 sec) Fe.inp -1169.32261586005416 OK ( 2.02 sec) H2O_constant_extpot_GAPW.inp -17.15693243216129 OK ( 8.24 sec) H2O_uniform_efield_GAPW.inp -17.15696477358689 OK ( 10.89 sec) O2_xas_beta_spin.inp -20.79715367779692 OK ( 16.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-4 (97 of 273) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-1 (114 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 6.74 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 7.27 sec) H2O-coul-0.inp -76.02314790926960 OK ( 4.61 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 8.87 sec) CH3-trunc-auto.inp -39.13005530524275 OK ( 8.05 sec) CH3-trunc-1.inp -39.36116309744196 OK ( 11.86 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 19.97 sec) CH3-coul-0.inp -39.39910229689102 OK ( 9.91 sec) h2o-respa.inp -76.02310918725239 OK ( 59.70 sec) h2o-respa_restart.inp -76.02267217093625 OK ( 40.00 sec) H2O-id-auto.inp -88.00800458675089 OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-periodic (101 of 273) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-2 (115 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681254E+03 OK ( 16.07 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 18.42 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 16.90 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 7.16 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 16.92 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 18.35 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 17.91 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 18.07 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 16.25 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 17.58 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 18.02 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 17.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-uks-1 (100 of 273) done in 209.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-1 (116 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581156 OK ( 9.63 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 9.86 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455466 OK ( 9.44 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 20.35 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581155 OK ( 7.95 sec) H2O-hybrid-wb97mv-libxc.inp -76.39630761592932 OK ( 41.30 sec) H2O-hybrid-cam-lda0.inp -76.47215215214959 OK ( 6.74 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 18.05 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 8.17 sec) diamond_br89_libxc_uks.inp -11.06581614908336 OK ( 210.80 sec) diamond_br89_libxc.inp -11.06581614908336 OK ( 110.15 sec) H2O-tpss_lsd.inp -34.34060245665609 OK ( 20.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-libxc (81 of 273) done in 482.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-4 (117 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nonortho graphite.inp -0.195249325171E+02 OK ( 4.62 sec) graphite2.inp -0.197272966908E+02 OK ( 5.36 sec) graphite3.inp -0.195249325171E+02 OK ( 4.64 sec) graphite-stm.inp - OK ( 50.70 sec) graphite-lumo.inp -15.517030 OK ( 11.28 sec) graph_b111.inp 2.15956187930E+01 OK ( 86.21 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 101.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nonortho (96 of 273) done in 270.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-4 (118 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258815 OK ( 6.65 sec) ZrF2-PM6.inp -986.05934590955565 OK ( 2.27 sec) Hg_cat.inp -17.60873200000000 OK ( 0.44 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.08 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.09 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.12 sec) Fe2.inp -841.18110698087821 OK ( 0.93 sec) FeC.inp -545.05816363206441 OK ( 0.57 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.76 sec) FeH_7cat.inp -144.32569270051386 OK ( 0.42 sec) FeH_8cat.inp -46.77363824958223 OK ( 0.78 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.14 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 6.25 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258815 OK ( 6.96 sec) CH3Cl2.inp -675.24590158166950 OK ( 2.92 sec) c2h5cl.inp -567.95662868872853 OK ( 29.60 sec) sio2.inp -655.26147156432000 OK ( 10.05 sec) stp1.inp -1789.84713338782581 OK ( 0.45 sec) stp2.inp -1866.80999960500708 OK ( 0.60 sec) stp3.inp -1830.57737362865873 OK ( 0.65 sec) stp4.inp -1855.59205973407916 OK ( 0.50 sec) stp6.inp -1789.84713338782581 OK ( 0.44 sec) scan_zn_1w_cp2k.inp -282.31129947389303 OK ( 5.65 sec) zn_1w_debug.inp -329.29454943690774 OK ( 30.07 sec) H2O-32.inp -10178.11028409520804 OK ( 11.30 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.80 sec) 2h2o_disp1.inp -649.05174548613297 OK ( 0.29 sec) 2h2o_disp2.inp -649.05174548613297 OK ( 0.33 sec) 2h2o_disp3.inp -649.14047694570934 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-2-2 (107 of 273) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-3 (119 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942838 OK ( 7.05 sec) HeH-water-cdft-state-1.inp - OK ( 32.23 sec) HeH-water-cdft-state-2.inp - OK ( 21.79 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 8.86 sec) HeH-water-mixed-cdft-2.inp 0.318940758389 OK ( 13.27 sec) HeH-water-mixed-cdft-3.inp -2.564762048267334 OK ( 22.64 sec) HeH-water-mixed-cdft-4.inp -2.564762048125225 OK ( 35.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-cdft (106 of 273) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sccs-2 (120 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725408178 OK ( 17.63 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 20.49 sec) Ar_mixed_cuboidal.inp -21.07447022552226 OK ( 39.01 sec) Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 37.86 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 5.14 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 4.85 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 11.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-1-1 (109 of 273) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-3 (121 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-1 H2O.inp -17.13993294347300 OK ( 3.83 sec) H2O-print.inp -17.13993294347300 OK ( 8.94 sec) H2O-OT-1.inp -17.13993288711841 OK ( 4.60 sec) H2O-OT-2.inp -17.13993271169227 OK ( 4.05 sec) H2O-OT-3.inp -17.14010565296108 OK ( 12.75 sec) H2O-OT-4.inp -17.13983663796186 OK ( 2.19 sec) H2O-OT-5.inp -17.14028120016566 OK ( 1.22 sec) H2O-OT-6.inp -17.14023441038936 OK ( 7.17 sec) H2-1.inp -0.81434928939898 OK ( 5.18 sec) H2-2.inp -0.80551808334131 OK ( 4.28 sec) H2-3.inp -0.81893458480549 OK ( 5.45 sec) Ar-14.inp -20.95260103651522 OK ( 0.81 sec) Ar-15.inp -20.94915328744420 OK ( 0.97 sec) Ar-16.inp -20.95260103651522 OK ( 0.81 sec) Ar-17.inp -20.94915310647788 OK ( 0.91 sec) Ar-18.inp -20.95260103651522 OK ( 0.80 sec) Ar-19.inp -20.94915329488904 OK ( 1.06 sec) Ar-20.inp -20.95260103651522 OK ( 0.83 sec) Ar-21.inp -20.94915329581137 OK ( 1.00 sec) H2O-7.inp -16.61131960956055 OK ( 1.05 sec) H2O-8.inp -16.81098263922691 OK ( 4.28 sec) H2O-9.inp -16.81101028393628 OK ( 2.63 sec) H2O-10.inp -16.81101154661029 OK ( 2.96 sec) H2O-OT-ASPC-1.inp -17.13993294752105 OK ( 6.74 sec) H2O-OT-ASPC-2.inp -17.13994191008368 OK ( 5.84 sec) H2O-OT-ASPC-3.inp -17.13994199189052 OK ( 8.47 sec) H2O-OT-ASPC-4.inp -17.13994198373841 OK ( 7.57 sec) H2O-OT-ASPC-5.inp -17.13993068768166 OK ( 4.19 sec) H2O-OT-ASPC-6.inp -17.13941008477996 OK ( 3.76 sec) H2O-bs_input.inp -17.13993294347300 OK ( 3.72 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 7.34 sec) H2O-broyden-2.inp -17.16049547946145 OK ( 7.21 sec) H2O-inverse_up.inp -17.14017488222616 OK ( 6.19 sec) H2O-magnetic.inp 0.00000000 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-1 (105 of 273) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hole-funct (122 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005918 OK ( 17.71 sec) H2_dist_0.9_pao.inp -1.153696829899789 OK ( 19.72 sec) H2_dist_1.2_pao.inp -1.105593015895773 OK ( 15.78 sec) H2_dist_0.9_GP.inp -1.153605590904937 OK ( 1.63 sec) H2_dist_0.9_NN.inp -1.153602373735488 OK ( 4.78 sec) H2_dist_0.9_LAZY.inp -1.153510619361097 OK ( 1.63 sec) H2_GP_pot_checkforces.inp - OK ( 11.67 sec) H2_GP_overlap_checkforces.inp - OK ( 10.51 sec) H2_GP_r12_checkforces.inp - OK ( 11.53 sec) H2_LAZY_checkforces.inp - OK ( 11.68 sec) H2_NN_r12_checkforces.inp - OK ( 13.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-4 (110 of 273) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/MC/regtest (123 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kind ch2o_1.inp -22.56644338703142 OK ( 1.98 sec) ch2o_2.inp -22.56644338703142 OK ( 2.21 sec) ch2o_3.inp -59.93603129436803 OK ( 2.12 sec) ch2o_4.inp -59.93603129436803 OK ( 1.90 sec) ch2o_5.inp -22.56644338703142 OK ( 1.97 sec) ch2o_6.inp -59.93603129436803 OK ( 2.06 sec) ch2o_7.inp -22.56644338703142 OK ( 2.00 sec) ch2o_8.inp -22.56644338703142 OK ( 1.75 sec) ch2o_9.inp -22.56644338703142 OK ( 2.07 sec) H2_upf.inp -1.13501865920230 OK ( 20.91 sec) H2O_upf.inp -17.11484023961914 OK ( 35.76 sec) CH2O_upf.inp -22.74204053309884 OK ( 48.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-kind (111 of 273) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-2 (124 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703095 OK ( 31.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sccs-2 (120 of 273) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-bs (125 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 1.37 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 29.50 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 9.89 sec) H2O_md_polar.inp 0.635317998131 OK ( 72.88 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.43 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.40 sec) h2o_LRraman_LRI.inp 0.004262342089 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-polar (112 of 273) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-filtermat (126 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414028 OK ( 2.10 sec) H2O-gapw-all.inp -75.88129901177510 OK ( 2.68 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.09 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.11 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.04 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 5.55 sec) H2S-gapw.inp -11.26886317831774 OK ( 2.48 sec) HF_gapw_all_LB.inp -98.78814781392660 OK ( 2.49 sec) OF_gapw_all_lsd_LB.inp -174.10093734555494 OK ( 5.38 sec) H-gapw-all.inp -0.49303180665609 OK ( 1.08 sec) He2-all.inp -5.00398521082511 OK ( 1.83 sec) He2-all-md.inp -5.02915069982153 OK ( 11.71 sec) H2O-gapw-gth-pvh.inp -17.16034506414028 OK ( 2.51 sec) H2O-gapw-all_noortho.inp -75.88145710711740 OK ( 6.42 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.12 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.97 sec) Be_GAPW.inp -14.78558413889487 OK ( 1.33 sec) Na_atom.inp -154.80563563670904 OK ( 11.45 sec) h2o_dist.inp -17.10541211309397 OK ( 5.06 sec) H2S-gapw-gop.inp -11.25667348799472 OK ( 6.34 sec) H2S-gapw-ot.inp -11.03318649928658 OK ( 2.45 sec) H2S-gapw-gop-ot.inp -11.25777225805329 OK ( 6.86 sec) xrd.inp - OK ( 3.70 sec) HF_gapw_TPSS.inp -100.48684877596564 OK ( 157.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw (103 of 273) done in 264.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-4 (127 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276494 OK ( 16.64 sec) CH3_GPW.inp -7.299545357478635 OK ( 27.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-3 (119 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-7 (128 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 30.56 sec) JAC_us.inp -0.123302841454E+03 OK ( 31.24 sec) JAC_gen.inp -0.125331681881E+03 OK ( 31.42 sec) arginine.inp 0.109450724370E+00 OK ( 0.70 sec) arginine0.inp 0.115267385339E+00 OK ( 0.58 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.62 sec) water_reord.inp 0.183700943310E-02 OK ( 2.53 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.79 sec) liquid.inp -0.857747949868E+02 OK ( 2.96 sec) wat125.inp -0.201482786158E+01 OK ( 1.10 sec) wat125_Tanneal.inp 125.766658 OK ( 0.93 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 1.00 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.55 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.20 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.23 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 1.17 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 2.17 sec) acn-2.inp - OK ( 1.36 sec) H2OFe-5_75-2.inp - OK ( 0.89 sec) I3.inp 0.130398739829E+02 OK ( 0.38 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-5 (113 of 273) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-pol (129 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560477 OK ( 13.00 sec) almo-no-deloc.inp -137.557304847837116 OK ( 11.23 sec) s-almo-no-deloc.inp -376.100830281438732 OK ( 34.32 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340367 OK ( 39.74 sec) FH-chain.inp -98.108319996507660 OK ( 10.50 sec) ion-pair.inp -115.006279639490870 OK ( 111.76 sec) LiF.inp -127.539319485672834 OK ( 56.65 sec) zero-electron-frag.inp -98.728605260075312 OK ( 19.68 sec) matrix-iterate.inp -127.379124535160543 OK ( 69.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-2 (95 of 273) done in 374.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-6 (130 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167741 OK ( 1.20 sec) N3-2.inp -29.65932125325984 OK ( 5.22 sec) N3-3.inp -29.49104040641624 OK ( 5.88 sec) N3-4.inp -29.21393266858977 OK ( 6.24 sec) N3-5.inp -29.50636857433548 OK ( 10.58 sec) N3-6.inp -29.47155900748969 OK ( 5.93 sec) N3-7.inp -29.34245996480459 OK ( 6.63 sec) N3-8.inp -27.49588880552322 OK ( 4.60 sec) N3-9.inp -29.51855563346876 OK ( 4.09 sec) N3-10.inp -29.76885496566740 OK ( 3.00 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 1.43 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 1.92 sec) H-1.inp -0.48747822927139 OK ( 0.85 sec) H-2.inp -0.48747588716603 OK ( 0.77 sec) H2O-1.inp -15.42239209735924 OK ( 0.77 sec) H2O.inp -17.16150637179252 OK ( 3.75 sec) H2O-dist-1.inp -34.28553811389403 OK ( 1.88 sec) H2O-dist-2.inp -34.28553811389403 OK ( 1.81 sec) H2O-dist-3.inp -34.28553811389403 OK ( 1.88 sec) H2O-dist-4.inp -34.28553811389403 OK ( 1.94 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.64 sec) H2_trip.inp -0.71619563505474 OK ( 1.66 sec) C-sic-1.inp -5.25260234791284 OK ( 3.92 sec) C-sic-2.inp -5.28420620593521 OK ( 2.67 sec) C_ot.inp -5.33746454516260 OK ( 1.25 sec) C_fermi.inp -5.34109284627950 OK ( 1.25 sec) Al_fermi.inp -8.17296838715157 OK ( 10.29 sec) H2O-plan-2.inp - OK ( 3.87 sec) H2O-plan-3.inp - OK ( 4.20 sec) H2O-broy.inp -15.92280592863551 OK ( 1.47 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-2 (115 of 273) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-1-2 (131 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 7.41 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 6.60 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 7.47 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 7.29 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 8.02 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.71 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 7.88 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 7.33 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 7.99 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 6.79 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 7.01 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 7.84 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.27 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 7.48 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 27.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-1 (114 of 273) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-2-1 (132 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-1 CO.inp -110.24233125201474 OK ( 1.28 sec) CO_xastphh.inp -100.25171072116625 OK ( 3.10 sec) CO_xastphh_r.inp -90.51322995242346 OK ( 6.15 sec) CO_xastpfh.inp -79.09997117400214 OK ( 7.92 sec) CH3SH_xastpfh_overlap.inp -430.51912534155150 OK ( 59.56 sec) CH3SH_xastpfh_list.inp -430.51907934798277 OK ( 16.99 sec) c8_pmix_gapw_all.inp -302.63376739633372 OK ( 21.14 sec) c8_pmix_gapw_all_xashh.inp -297.77088288757250 OK ( 17.11 sec) c8_broy_gapw_all.inp -303.76231051465777 OK ( 4.74 sec) c8_broy_gapw_all_xashh.inp -296.95066303783233 OK ( 42.74 sec) CO_xastpfh_gsot.inp -79.09997113686531 OK ( 10.56 sec) CO_xastpflex.inp -104.77564814878664 OK ( 32.48 sec) CO_xastpflex_c0.3l0.7.inp -96.35021482850635 OK ( 4.07 sec) CO_xastpflex_c0.3.inp -96.24333752598417 OK ( 4.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-1 (108 of 273) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-vdw-corr-2 (133 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-1 almo-x.inp -137.653122943843982 OK ( 10.58 sec) almo-guess.inp -137.653042892982569 OK ( 25.48 sec) almo-scf.inp -137.652214083391300 OK ( 26.88 sec) almo-d.inp -85.963944792897564 OK ( 37.64 sec) almo-fullx.inp -137.653899517152894 OK ( 12.88 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 20.09 sec) almo-then-wannier.inp -137.653091045559222 OK ( 13.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-1 (116 of 273) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sparsity (134 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 12.42 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832601 OK ( 12.85 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763003 OK ( 2.80 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 2.47 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.88 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730582 OK ( 4.85 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 2.05 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835307 OK ( 10.93 sec) CH_GV09_1.0.inp -4.43307760726146 OK ( 19.16 sec) H2O_GV09_1.0.inp -13.36025091212552 OK ( 22.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hole-funct (122 of 273) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-2 (135 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668829877 OK ( 14.19 sec) Al2O3.inp -202.455703790501275 OK ( 10.42 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 9.15 sec) Co_complex.inp -134.129933982246257 OK ( 3.80 sec) N3_rp_md.inp -270.165560049583178 OK ( 30.31 sec) N3_dp_md.inp -270.165693708854178 OK ( 30.18 sec) N3_rp_dp_md.inp -270.165612978418778 OK ( 30.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-4 (118 of 273) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-double-hybrid-2 (136 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 3.25 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 16.37 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 6.60 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 3.61 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 2.32 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 6.29 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 5.73 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 16.58 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 10.35 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.15 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.70 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 4.42 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036253 OK ( 3.77 sec) multipole_ch_qu.dbg_st.inp 0.000000051385 OK ( 3.28 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.65 sec) multipole_dip_qu.dbg_st.inp 0.000000032576 OK ( 3.62 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 4.13 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 6.89 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.44 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.43 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.47 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.75 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.76 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.77 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.93 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 4.31 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 11.56 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-4 (117 of 273) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest (137 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507759 OK ( 12.53 sec) H2O_DSD-BLYP.inp -76.311305833142100 OK ( 13.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-double-hybrid-2 (136 of 273) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-1 (138 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.26 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 6.70 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 5.59 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 17.48 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.16 sec) c2h2_list-1.inp 0.287924E+03 OK ( 8.67 sec) no_list-1.inp 0.111932E+04 OK ( 12.67 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 10.79 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 16.70 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 7.64 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.46 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 6.15 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 17.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-4 (127 of 273) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-dm (139 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.06 sec) O2.inp -23.350344185743406 OK ( 6.39 sec) H2O-3.inp -23.374149178307540 OK ( 20.62 sec) N3-rp_colvar.inp -270.215634431174408 OK ( 26.11 sec) Periclase.inp -44.998481897028796 OK ( 7.69 sec) Periclase_2.inp -42.823082254779138 OK ( 17.60 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 7.16 sec) LM-KSDO.inp -5270.28169316257481 OK ( 12.81 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 19.86 sec) SiO2.inp -2190.75485590166045 OK ( 21.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-2 (124 of 273) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-md-extrap (140 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 8.80 sec) MC_QS_restart.inp -51.34909000 OK ( 10.08 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.47 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.94 sec) GEMC_swap_box1.inp 0.55872200 OK ( 7.16 sec) canonical.inp 0.55333815 OK ( 0.35 sec) canonical_bias.inp 0.38566238 OK ( 0.92 sec) virial.inp -.723498E+03 OK ( 1.43 sec) hmc.inp -2.49775342 OK ( 30.80 sec) MC_QS_cluster.inp -123.50714373283124 OK ( 81.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/MC/regtest (123 of 273) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-double-hybrid-3 (141 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587654 OK ( 3.24 sec) Ar-ref-2.inp -42.09263109461507 OK ( 3.93 sec) Ar-ref-3.inp -42.11488990470006 OK ( 15.54 sec) Ar-ref-4.inp -42.28547136845741 OK ( 20.25 sec) Ar-ref-5.inp -42.11488990470011 OK ( 6.87 sec) Ar-ref-6.inp -42.28547136845744 OK ( 8.97 sec) Ar-ref-7.inp -42.28547136845744 OK ( 8.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sparsity (134 of 273) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-2-3 (142 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.49 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 2.43 sec) JAC_distr.inp -0.123353543684E+03 OK ( 32.82 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.79 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.26 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 4.78 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 1.02 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 5.67 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.84 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.48 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.25 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.61 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.49 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.64 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 2.43 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 2.46 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 2.43 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 2.24 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 2.30 sec) cubane_15.inp 0.1143720633 OK ( 1.34 sec) cubane_0.inp 0.1143720633 OK ( 1.31 sec) cf_genpot_debug.inp - OK ( 0.56 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 4.19 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 2.60 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.16 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.17 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.17 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.17 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.03 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.95 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 1.03 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.82 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-6 (130 of 273) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-2-2 (143 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797681 OK ( 19.60 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 22.31 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209146 OK ( 23.97 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 4.37 sec) Ar_neumann.inp -21.07453252008574 OK ( 40.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-1-2 (131 of 273) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-epr-1 (144 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.15 sec) c2h4.inp -311.78373390456750 OK ( 0.18 sec) ch2o.inp -475.58698781898659 OK ( 0.26 sec) ch4.inp -180.05471494670985 OK ( 0.16 sec) ch4-restart.inp -180.05471494670979 OK ( 0.09 sec) h2o.inp -348.56201315272000 OK ( 0.61 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.91 sec) h2op.inp -325.35457974557687 OK ( 0.26 sec) hcn.inp -346.49686119222849 OK ( 0.17 sec) hf.inp -499.98506659307884 OK ( 0.64 sec) nh4.inp -256.98965446201572 OK ( 0.29 sec) st.inp -2068.33296097918856 OK ( 1.71 sec) ch4-ot.inp -180.05385433112983 OK ( 0.71 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 14.49 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.92 sec) NO2-ROKS.inp -746.41195758854087 OK ( 0.84 sec) hf_z.inp -499.28113628477752 OK ( 0.77 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.65 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.16 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.64 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.55 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.49 sec) md.inp -233.396761017515018 OK ( 6.32 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 1.05 sec) hcl.inp -279.22122951626670 OK ( 10.63 sec) hcl_ot.inp -279.22471953356666 OK ( 31.79 sec) hcl_z.inp -279.21403016786428 OK ( 9.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-2-1 (132 of 273) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-4 (145 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287971 OK ( 15.05 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 17.96 sec) CH3-BP-CAUCHY.inp -7.36936246287971 OK ( 15.34 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 18.28 sec) CH4-BP-MO_DIAG.inp -8.07859057522786 OK ( 9.02 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522786 OK ( 9.38 sec) CH4-BP-NONE.inp -8.07630758920473 OK ( 9.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-2 (135 of 273) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-3 (146 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833895874 OK ( 39.08 sec) cu2cl6_m3_std.inp -169.43148332919742 OK ( 39.02 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851728 OK ( 36.87 sec) cu2cl6_m3_clp6cud9.inp -183.76051965972826 OK ( 38.41 sec) o2.inp -31.67129696553800 OK ( 31.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-bs (125 of 273) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-3 (147 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641272822 OK ( 36.79 sec) Si_bulk8-2.inp -31.297821641272822 OK ( 37.01 sec) Si_bulk8-3.inp -31.297821641267170 OK ( 35.06 sec) Si_bulk8-4.inp -31.297821641269607 OK ( 37.00 sec) Si_bulk8-5.inp -31.297821641836112 OK ( 37.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-filtermat (126 of 273) done in 188.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400318 OK ( 17.43 sec) si8_broy_kry.inp -31.06534449837969 OK ( 26.15 sec) si8_broy_kry_r.inp -31.06537126808314 OK ( 57.39 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 12.48 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 11.44 sec) si8_broy_lsd.inp -31.14863007679909 OK ( 30.19 sec) md-01.inp -0.116386167897E+01 OK ( 20.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-7 (128 of 273) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-excl-R (148 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-3 (149 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.15 sec) c2h4.inp -311.78373390456750 OK ( 0.17 sec) ch2o.inp -475.58698781898715 OK ( 0.25 sec) ch4.inp -180.05471494670985 OK ( 0.17 sec) ch4-restart.inp -180.05471494670979 OK ( 0.10 sec) h2o.inp -348.56201315272006 OK ( 0.56 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.86 sec) h2op.inp -325.35457974557687 OK ( 0.20 sec) hcn.inp -346.49686119222849 OK ( 0.15 sec) hf.inp -499.98506659307844 OK ( 0.64 sec) nh4.inp -256.98965446201572 OK ( 0.30 sec) st.inp -2068.33296095148626 OK ( 1.75 sec) ch4-ot.inp -180.05385433112983 OK ( 0.78 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 13.59 sec) O-ROKS.inp -316.09951999999998 OK ( 0.09 sec) O2-ROKS.inp -641.56947944509670 OK ( 0.88 sec) NO2-ROKS.inp -746.41195754911928 OK ( 0.81 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.18 sec) h2op_2.inp -329.25843417146251 OK ( 2.25 sec) h2po4.inp -2630.34613337044766 OK ( 9.14 sec) geom.inp -5484.98115383714230 OK ( 13.49 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.61 sec) ch2o_pm6.inp -440.23051289700845 OK ( 0.54 sec) hcn_pm6.inp -314.52868313880981 OK ( 0.47 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.85 sec) hcl.inp -277.98253318495534 OK ( 0.33 sec) brcl.inp -421.70439235613446 OK ( 0.55 sec) sih_x.inp -96.26092844300446 OK ( 0.21 sec) sih_y.inp -96.26092844300439 OK ( 0.30 sec) tio.inp -349.24954119989445 OK ( 0.36 sec) tio_noheader.inp -349.24954119989445 OK ( 0.42 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.17 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.16 sec) h2o_gks.inp -312.50238362395925 OK ( 0.17 sec) h2o_gks_p.inp -312.50255232278670 OK ( 3.33 sec) h2o_gks_e.inp -312.28506268668946 OK ( 3.25 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 1.68 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 1.74 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 1.46 sec) dimer_atprop.inp -697.08211512091032 OK ( 2.95 sec) h2o_vib.inp 1922.908914 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest (137 of 273) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-excl-G (150 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319599 OK ( 12.91 sec) CH3_B2PLYP_allelec.inp -39.834792818663729 OK ( 33.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-double-hybrid-3 (141 of 273) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-2 (151 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.20 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 40.72 sec) deca_cg.inp -0.710872118265618 OK ( 0.83 sec) deca_sc.inp -0.252779471272457 OK ( 1.51 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.11 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.22 sec) nacl_cg.inp -160.303854183954797 OK ( 4.48 sec) nacl_sc.inp -160.303854183864075 OK ( 8.44 sec) quartz_cg.inp 0.110910625643E+02 OK ( 58.72 sec) quartz_sc.inp 0.110910625668E+02 OK ( 54.12 sec) flibe.inp -0.117512040363E+01 OK ( 0.34 sec) fli_small1.inp 1.310083443876858 OK ( 0.08 sec) fli_small2.inp -0.280532103030175 OK ( 0.07 sec) fli_small3.inp -0.204261021617205 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-pol (129 of 273) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lrigpw (152 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.15 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.25 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.85 sec) H2_curvy-1.inp -27.808687287776745 OK ( 6.28 sec) H2_curvy-2.inp -27.808687287776742 OK ( 16.47 sec) H2_curvy-3.inp -27.808687287776745 OK ( 6.41 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 3.36 sec) H2O-ewindow-01.inp -17.178459065026136 OK ( 16.55 sec) H2O-dft-ecube.inp -51.496123149380793 OK ( 12.65 sec) H2O-dipole.inp 0.48621123 OK ( 9.54 sec) H2O-restart-write.inp -51.496123149380793 OK ( 8.85 sec) H2O-restart-read.inp -51.496123418413546 OK ( 3.67 sec) H2O-restart-read-curvy.inp -51.496124073690240 OK ( 5.32 sec) H2O-curvy-prop.inp -17.163926787928460 OK ( 10.55 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 1.07 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 1.07 sec) ch4_DIIS-TRS4.inp -7.995026750654187 OK ( 2.53 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 3.17 sec) C_TRS4.inp -5.308660058920800 OK ( 113.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-3 (121 of 273) done in 239.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lrigpw-2 (153 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523575 OK ( 17.40 sec) CH3-BP-NONE_DM.inp -7.36784986947966 OK ( 15.62 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 18.32 sec) CH4-BP-NONE_DM.inp -8.07630758920492 OK ( 9.19 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 10.66 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826015 OK ( 8.11 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 11.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-dm (139 of 273) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-3 (154 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039287 OK ( 4.26 sec) H2-big-2.inp -27.808422055526421 OK ( 4.23 sec) H2-big-3.inp -27.808586398678528 OK ( 4.21 sec) H2-big-4.inp -27.808505168773550 OK ( 4.24 sec) H2-big-5.inp -18.233645147453323 OK ( 1.83 sec) H2-big-6.inp -18.233645147453323 OK ( 1.53 sec) H2-big-7.inp -27.808422055039287 OK ( 8.13 sec) H2-big-8.inp -27.808422055039287 OK ( 7.35 sec) H2-big-9.inp -27.808395635729632 OK ( 4.13 sec) H2-big-10.inp -27.861568883201127 OK ( 17.60 sec) H2-big-11.inp -27.861590667265293 OK ( 33.76 sec) H2-big-12.inp -27.808422055039291 OK ( 4.28 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 3.70 sec) H2-big-nimages.inp -27.808422055039305 OK ( 4.35 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.88 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 3.14 sec) H2O-32-dftb-ls-3.inp -65.156508566365289 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-1 (138 of 273) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-3 (155 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021446 OK ( 3.86 sec) extrap-2.inp -34.29743946995779 OK ( 4.50 sec) extrap-3.inp -34.29743946992276 OK ( 4.17 sec) extrap-4.inp -23.96815293123661 OK ( 4.52 sec) extrap-5.inp -34.29743946992045 OK ( 3.81 sec) extrap-6.inp -34.29743970376101 OK ( 3.86 sec) extrap-7.inp -24.76638357918134 OK ( 4.85 sec) extrap-8.inp -34.29743792263032 OK ( 3.58 sec) extrap-9.inp -34.29743942804843 OK ( 4.87 sec) extrap-10.inp -34.29743946992045 OK ( 3.99 sec) extrap-1-far.inp -34.03789069166166 OK ( 3.59 sec) extrap-2-far.inp -34.03789067208677 OK ( 3.32 sec) extrap-3-far.inp -34.03789067213844 OK ( 3.57 sec) extrap-4-far.inp -34.03789067214980 OK ( 3.70 sec) extrap-5-far.inp -34.03789067213830 OK ( 3.51 sec) extrap-6-far.inp -34.03789055570333 OK ( 3.95 sec) extrap-7-far.inp -34.03789064672601 OK ( 4.29 sec) extrap-8-far.inp -34.03789067213761 OK ( 3.68 sec) extrap-9-far.inp -34.03789088339530 OK ( 4.86 sec) extrap-10-far.inp -34.03789067213831 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-md-extrap (140 of 273) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw-cubic (156 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.77 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.58 sec) nh3-meta-ref.inp - OK ( 0.66 sec) nh3-meta-ref2.inp - OK ( 0.25 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.66 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.49 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.60 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.66 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.53 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.46 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.65 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.16 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.54 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.48 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.50 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.52 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.16 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.51 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.51 sec) loop.inp -0.110975214201E+01 OK ( 0.89 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.34 sec) cyhex.inp 0.334467445119E-01 OK ( 0.33 sec) cycbut.inp 0.146699955633E+00 OK ( 0.56 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.18 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.18 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.20 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.21 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.19 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.23 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.41 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.29 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.97 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.41 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.81 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.56 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.47 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.45 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.42 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.48 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.34 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.31 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.49 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.71 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.56 sec) nh3-meta-walks_2r.inp 0.146633526503E-01 OK ( 1.50 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.35 sec) lewis.inp -25.423499443424973 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-4 (145 of 273) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-double-hybrid-1 (157 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 5.35 sec) dftd3_t5.inp -0.00012095226817 OK ( 4.57 sec) dftd3_t6.inp -84.2986351038 OK ( 9.23 sec) dftd3_t7.inp -84.2986244998 OK ( 9.57 sec) dftd3_t8.inp -0.00115782786021 OK ( 14.70 sec) dftd3_t9.inp -0.00115772641844 OK ( 5.16 sec) dftd3_t10.inp -0.00117296325816 OK ( 5.18 sec) dftd3_t11.inp -84.2986400085 OK ( 9.76 sec) dftd3_t12.inp -0.00117296325816 OK ( 5.39 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.36 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.34 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.29 sec) argon-vdW-DF1.inp -85.04054534692298 OK ( 3.84 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 3.70 sec) argon-vdW-DF-cx.inp -84.54205188165942 OK ( 3.98 sec) argon-vdW-DF1-C09.inp -84.50117957603453 OK ( 4.25 sec) argon-vdW-DF-optB88.inp -84.83650261177553 OK ( 7.98 sec) argon-vdW-DF-optPBE.inp -84.83934531956025 OK ( 8.55 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 4.05 sec) argon-vdW-DF-cx0p.inp -42.30331559084034 OK ( 50.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-vdw-corr-2 (133 of 273) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-4 (158 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.20 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 ( 0.21 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.22 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.23 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.21 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-excl-G (150 of 273) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-3 (159 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.24 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.27 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.21 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-excl-R (148 of 273) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-6-4 (160 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.27 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.56 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.31 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.92 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.33 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.55 sec) al2o3.inp -0.281494799779E+03 OK ( 1.36 sec) al2o3-res.inp -0.281518554272E+03 OK ( 4.18 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.84 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.85 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.95 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 1.11 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.45 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.50 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.57 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.32 sec) NaCl.inp -0.754271873807E+02 OK ( 1.15 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.75 sec) water_2_TS.inp -0.0007023080 OK ( 7.78 sec) water_2_TS_CG.inp -0.0034700359 OK ( 18.65 sec) argon.inp -0.0001787063 OK ( 2.55 sec) 2d_pot.inp -0.3565466437 OK ( 0.17 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.83 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.85 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.12 sec) agpt.inp -0.292077327941E+01 OK ( 1.39 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.26 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.08 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.11 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-3 (146 of 273) done in 73.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134918 OK ( 73.32 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042431 OK ( 30.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ps-implicit-2-3 (142 of 273) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/LIBTEST (161 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/LIBTEST/libvori (162 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842987 OK ( 12.41 sec) H2O-meta.inp -17.16168353866056 OK ( 12.34 sec) H2O-meta_res0.inp -17.16173774136900 OK ( 5.51 sec) H2O-meta_res1.inp -17.16200759021135 OK ( 2.91 sec) H2O-meta_res2.inp -17.16019189141391 OK ( 7.46 sec) H2O-meta_res3.inp -17.16211383662715 OK ( 7.39 sec) H2O-tpss.inp -34.47564039700801 OK ( 5.54 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 6.01 sec) farming.inp - OK ( 9.70 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 13.39 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 6.81 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 7.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-2-2 (143 of 273) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/LIBTEST/libbqb (163 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223358 OK ( 12.97 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401864 OK ( 6.57 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312682 OK ( 7.42 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702228 OK ( 14.93 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245456585 OK ( 4.90 sec) Li-hybrid-MCY3.inp -7.46323602712944 OK ( 19.58 sec) Ne-hybrid-MCY3.inp -128.86159937471450 OK ( 7.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-3 (147 of 273) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-5-vib (164 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346200306720 OK ( 18.84 sec) H2O_B2PLYP.inp -76.294872753304574 OK ( 11.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-double-hybrid-1 (157 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-stress (165 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 25.22 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 33.17 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 28.18 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 22.69 sec) H2Om.inp -75.90112324269103 OK ( 18.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-epr-1 (144 of 273) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-1 (166 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 2.89 sec) C4H10-qmmm-gauss-1.inp -27.99615935897852 OK ( 1.65 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 2.00 sec) C4H10-qmmm-gauss-3.inp -16.28646466174865 OK ( 3.85 sec) C4H10-qmmm-gauss-4.inp -14.20640099563037 OK ( 4.17 sec) C4H10-qmmm-gauss-5.inp -14.20640099563038 OK ( 4.00 sec) C4H10-qmmm-gauss-6.inp -14.20640099562914 OK ( 4.08 sec) C4H10-qmmm-gauss-7.inp -14.93841856837051 OK ( 4.25 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 2.18 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 2.40 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 5.22 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 5.42 sec) sio2-qmmm-gauss-1.inp -487.25602648637511 OK ( 5.70 sec) sio2-qmmm-gauss-2.inp -487.31898448595382 OK ( 5.66 sec) sio2-qmmm-gauss-3.inp -488.02714102071292 OK ( 3.03 sec) constr.inp -28.2314151411 OK ( 10.74 sec) C4H10-qmmm-gauss-12.inp -14.20640099562938 OK ( 4.05 sec) constr_hb_mm.inp -30.72831524249856 OK ( 7.88 sec) constr_hb_qm.inp -30.55019251858447 OK ( 6.63 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-3 (149 of 273) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-4 (167 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615106 OK ( 4.43 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 5.85 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 6.66 sec) HeH-mixed-cdft-1.inp 509.054275708539 OK ( 1.10 sec) HeH-mixed-cdft-2.inp 509.054275708539 OK ( 1.11 sec) HeH-mixed-cdft-3.inp 544.950180203149 OK ( 1.04 sec) HeH-mixed-cdft-11.inp 616.641603574029 OK ( 1.19 sec) HeH-mixed-cdft-4.inp -2.432588089627034 OK ( 1.66 sec) HeH-mixed-cdft-5.inp -2.432588089627034 OK ( 1.65 sec) HeH-mixed-cdft-6.inp -2.438344396868295 OK ( 5.12 sec) HeH-mixed-cdft-7.inp -2.438344396868295 OK ( 5.30 sec) HeH-mixed-cdft-12.inp -2.84548287253485 OK ( 1.23 sec) HeH-mixed-cdft-8.inp 509.054275708538 OK ( 1.74 sec) HeH-mixed-cdft-9.inp -2.432588089627034 OK ( 2.29 sec) HeH-mixed-cdft-10.inp -2.438344396868168 OK ( 8.40 sec) HeH-mixed-cdft-13.inp -2.84548287253485 OK ( 1.60 sec) HeH-mixed-cdft-14.inp -2.432588089627033 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-3 (155 of 273) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-2 (168 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.10 sec) c_27_CdSb.inp - OK ( 0.12 sec) c_27_Cementite.inp - OK ( 0.20 sec) c_27_CNCl.inp - OK ( 0.10 sec) c_27_Co2Si.inp - OK ( 0.18 sec) c_27_CrB.inp - OK ( 0.11 sec) c_27_Cu3Sb.inp - OK ( 0.08 sec) c_27_CuSbS2.inp - OK ( 0.17 sec) c_27_CuTe.inp - OK ( 0.08 sec) c_27_Fe2C.inp - OK ( 0.09 sec) c_27_FeB.inp - OK ( 0.14 sec) c_27_FeS2.inp - OK ( 0.10 sec) c_27_Ga3Pt5.inp - OK ( 0.13 sec) c_27_GeS.inp - OK ( 0.11 sec) c_27_gPu.inp - OK ( 0.09 sec) c_27_HgCl2.inp - OK ( 0.11 sec) c_27_I2.inp - OK ( 0.07 sec) c_27_KCNS.inp - OK ( 0.15 sec) c_27_MgB2C2.inp - OK ( 0.32 sec) c_27_MgB4.inp - OK ( 0.18 sec) c_27_MnP.inp - OK ( 0.13 sec) c_27_MoPt2.inp - OK ( 0.11 sec) c_27_PbCl2.inp - OK ( 0.13 sec) c_27_PtSn4.inp - OK ( 0.09 sec) c_27_ReSi2.inp - OK ( 0.08 sec) c_27_Sb2O3.inp - OK ( 0.16 sec) c_27_Sb2S3.inp - OK ( 0.16 sec) c_27_sGa.inp - OK ( 0.09 sec) c_27_SnS.inp - OK ( 0.09 sec) c_27_SSi2.inp - OK ( 0.12 sec) c_27_TiO2.inp - OK ( 0.24 sec) c_27_TiS2.inp - OK ( 0.12 sec) c_27_TlF.inp - OK ( 0.07 sec) c_28_aHg.inp - OK ( 0.06 sec) c_28_arsenic.inp - OK ( 0.08 sec) c_28_bPo.inp - OK ( 0.08 sec) c_28_CO.inp - OK ( 0.10 sec) c_28_corundum.inp - OK ( 0.13 sec) c_28_CoU.inp - OK ( 0.08 sec) c_28_CuPt.inp - OK ( 0.09 sec) c_28_Ga4Ni.inp - OK ( 0.18 sec) c_28_NH3.inp - OK ( 0.14 sec) c_28_NiSSb.inp - OK ( 0.14 sec) c_29_Al12W.inp - OK ( 0.16 sec) c_29_aN2.inp - OK ( 0.09 sec) c_29_BC8.inp - OK ( 0.09 sec) c_29_bixbyite.inp - OK ( 0.42 sec) c_29_SC16.inp - OK ( 0.14 sec) c_29_skutterudite.inp - OK ( 0.17 sec) c_2_aPu.inp - OK ( 0.17 sec) c_2_Cf.inp - OK ( 0.08 sec) c_2_P2I4.inp - OK ( 0.08 sec) c_31_aMn.inp - OK ( 0.30 sec) c_31_AsCu3S4.inp - OK ( 0.11 sec) c_31_C3Pu2.inp - OK ( 0.14 sec) c_31_cl16.inp - OK ( 0.12 sec) c_31_Cu5Zn8.inp - OK ( 0.20 sec) c_31_Fe4C.inp - OK ( 0.08 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.12 sec) c_31_SiF4.inp - OK ( 0.10 sec) c_31_sulvanite.inp - OK ( 0.12 sec) c_31_zincblende.inp - OK ( 0.09 sec) c_32_Ag2O.inp - OK ( 0.11 sec) c_32_aPo.inp - OK ( 0.09 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-3 (159 of 273) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-3 (169 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462305 OK ( 22.92 sec) H2O_ADMM_MP2.inp -17.098151921316813 OK ( 27.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-4 (158 of 273) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-5 (170 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 1.51 sec) He_1.inp -1.399307796698 OK ( 0.06 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.07 sec) He_5.inp -1.408879880907 OK ( 0.06 sec) F_1.inp -24.171954774816 OK ( 0.21 sec) F_2.inp -24.171954774816 OK ( 0.22 sec) F_3.inp -24.171954774816 OK ( 0.21 sec) F_4.inp -23.517790822115 OK ( 0.12 sec) F_5.inp -23.437623684262 OK ( 0.12 sec) U.inp -25598.253318868763 OK ( 24.13 sec) Ru.inp -15.9518066199 OK ( 12.35 sec) Ru_basis.inp -15.951806619855 OK ( 0.23 sec) Ru_conf.inp -15.9897774741 OK ( 21.75 sec) atom_1.inp -0.462506882641 OK ( 0.25 sec) atom_2.inp -0.356859139125 OK ( 0.25 sec) atom_3.inp -0.462506882641 OK ( 0.26 sec) atom_4.inp -0.146531730136 OK ( 0.28 sec) atom_5.inp -0.462506882641 OK ( 0.24 sec) atom_c1.inp -0.460470116001 OK ( 0.08 sec) atom_c2.inp -0.348633649362 OK ( 0.07 sec) atom_c3.inp -0.460470116001 OK ( 0.07 sec) atom_c4.inp -0.038182392054 OK ( 0.07 sec) atom_c5.inp -0.460470116001 OK ( 0.08 sec) slater_0.inp -2.847630187388 OK ( 0.04 sec) slater_1.inp -526.292493965898 OK ( 0.05 sec) slater_2.inp -24.243036046117 OK ( 1.41 sec) slater_3.inp -2.838751324071 OK ( 0.04 sec) slater_4.inp 8.063992740899 OK ( 0.09 sec) slater_5.inp 109583.1142107928 OK ( 0.09 sec) slater_6.inp 3762956.0621313369 OK ( 0.83 sec) slater_7.inp -2.8616551247 OK ( 3.08 sec) slater_8.inp -0.1875976021 OK ( 0.10 sec) slater_9.inp -525.7615443522 OK ( 0.73 sec) slater_10.inp -2.841058209720 OK ( 0.04 sec) Hg.inp -19601.624766751102 OK ( 15.83 sec) C.inp -37.799871796427 OK ( 1.70 sec) C_ADMM.inp -37.758721798836 OK ( 0.39 sec) C_tpss.inp -37.801438870459 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-2 (151 of 273) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-laplace-mp2 (171 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/LIBTEST/libbqb test_01.inp - OK ( 52.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/LIBTEST/libbqb (163 of 273) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pexsi (172 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/LIBTEST/libvori test_01.inp - OK ( 27.95 sec) test_02.inp - OK ( 44.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/LIBTEST/libvori (162 of 273) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-1 (173 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.30 sec) wat_freq_norot.inp 1736.710173 OK ( 0.27 sec) wat_freq_freeze.inp -37.593284 OK ( 0.21 sec) wat_mode_sel.inp - OK ( 0.25 sec) wat_mode_sel_range.inp - OK ( 0.23 sec) wat_md_vib_init.inp 165.643778 OK ( 0.16 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.92 sec) N3dye_geoopt.inp 0.5616272352 OK ( 33.24 sec) N3dye_vib_bfgs.inp 1503.824449 OK ( 6.92 sec) N3dye_vib_bfgs2.inp 1721.151837 OK ( 2.51 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.83 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.51 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.61 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.62 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-5-vib (164 of 273) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rpa-cubic-scaling (174 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198523 OK ( 10.68 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522785 OK ( 9.15 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 10.82 sec) CH4-BP-CAUCHY.inp -8.07859057522785 OK ( 9.07 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 10.97 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 10.92 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003721523 OK ( 10.88 sec) admm_dbcsr_thread_dist.inp -217.92580754868342 OK ( 25.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-3 (154 of 273) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-4-3 (175 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.11 sec) c_8_Fe2P.inp - OK ( 0.12 sec) c_8_gSe.inp - OK ( 0.06 sec) c_8_Ni3S2.inp - OK ( 0.08 sec) c_9_LiNbO3.inp - OK ( 0.12 sec) c_9_moissanite.inp - OK ( 0.11 sec) c_9_NiS.inp - OK ( 0.11 sec) c_s24_CrCl3.inp - OK ( 0.20 sec) G_C1.inp - OK ( 0.06 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.07 sec) G_C2v.inp - OK ( 0.06 sec) G_C3h.inp - OK ( 0.05 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.05 sec) G_C4h.inp - OK ( 0.06 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.07 sec) G_C5.inp - OK ( 0.08 sec) G_C5v.inp - OK ( 0.05 sec) G_C6h.inp - OK ( 0.05 sec) G_C6.inp - OK ( 0.07 sec) G_C6v.inp - OK ( 0.08 sec) G_C7h.inp - OK ( 0.05 sec) G_C7.inp - OK ( 0.06 sec) G_C7v.inp - OK ( 0.05 sec) G_C8h.inp - OK ( 0.05 sec) G_C8.inp - OK ( 0.08 sec) G_C8v.inp - OK ( 0.08 sec) G_Ci.inp - OK ( 0.08 sec) G_Cinfv.inp - OK ( 0.05 sec) G_Cs.inp - OK ( 0.06 sec) G_D2d.inp - OK ( 0.05 sec) G_D2h.inp - OK ( 0.07 sec) G_D2.inp - OK ( 0.06 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.07 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.05 sec) G_D4h.inp - OK ( 0.04 sec) G_D4.inp - OK ( 0.04 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.04 sec) G_D5.inp - OK ( 0.04 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.06 sec) G_D6.inp - OK ( 0.06 sec) G_D7d.inp - OK ( 0.06 sec) G_D7h.inp - OK ( 0.04 sec) G_D7.inp - OK ( 0.04 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.06 sec) G_D8.inp - OK ( 0.05 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.15 sec) G_Kh.inp - OK ( 0.04 sec) G_Oh.inp - OK ( 0.03 sec) G_O.inp - OK ( 0.06 sec) G_S4.inp - OK ( 0.04 sec) G_S6.inp - OK ( 0.06 sec) G_S8.inp - OK ( 0.06 sec) G_Td.inp - OK ( 0.07 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-5 (170 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-2 (176 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664192 OK ( 5.75 sec) c8_broy.inp -43.77621008751421 OK ( 7.62 sec) c8_broy_gop.inp -44.22132785400915 OK ( 15.40 sec) c8_broy_gapw.inp -41.31719460954744 OK ( 9.98 sec) c8_broy_gapw_gop.inp -41.82739236900822 OK ( 21.63 sec) Ne_nlcc_md.inp -70.15254024270587 OK ( 12.25 sec) c8_broy_elpa.inp -43.77621008751421 OK ( 7.17 sec) Ne_GAPW_nlcc_md.inp -70.17028025545501 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-6-4 (160 of 273) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-3 (177 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.09 sec) c_17_rutile.inp - OK ( 0.13 sec) c_17_sCrFe.inp - OK ( 0.41 sec) c_17_SeTl.inp - OK ( 0.13 sec) c_17_Si2U3.inp - OK ( 0.12 sec) c_17_SiU3.inp - OK ( 0.12 sec) c_17_TCC.inp - OK ( 0.14 sec) c_17_ThH2.inp - OK ( 0.10 sec) c_17_V4Zn5.inp - OK ( 0.17 sec) c_17_zircon.inp - OK ( 0.17 sec) c_1_AsKSe2.inp - OK ( 0.11 sec) c_1_FeS2.inp - OK ( 0.14 sec) c_21_bainite.inp - OK ( 0.11 sec) c_21_bquartz.inp - OK ( 0.09 sec) c_21_CrSi2.inp - OK ( 0.11 sec) c_21_Mg2Ni.inp - OK ( 0.12 sec) c_22_Al5C3N.inp - OK ( 0.18 sec) c_22_bgraphite.inp - OK ( 0.08 sec) c_22_BN.inp - OK ( 0.09 sec) c_22_moissanite4.inp - OK ( 0.11 sec) c_22_moissanite6.inp - OK ( 0.14 sec) c_22_wurzite.inp - OK ( 0.10 sec) c_23_calcite.inp - OK ( 0.13 sec) c_23_Fe2P.inp - OK ( 0.11 sec) c_23_KAgCN2.inp - OK ( 0.17 sec) c_24_aLa.inp - OK ( 0.10 sec) c_24_AlB4Mg.inp - OK ( 0.13 sec) c_24_AlCCr2.inp - OK ( 0.13 sec) c_24_AlN3Ti4.inp - OK ( 0.17 sec) c_24_AsTi.inp - OK ( 0.12 sec) c_24_BNk.inp - OK ( 0.10 sec) c_24_CaCu5.inp - OK ( 0.10 sec) c_24_CaIn2.inp - OK ( 0.09 sec) c_24_CMo.inp - OK ( 0.15 sec) c_24_CoSn.inp - OK ( 0.11 sec) c_24_Ctb.inp - OK ( 0.09 sec) c_24_Cu2Te.inp - OK ( 0.08 sec) c_24_CuS.inp - OK ( 0.12 sec) c_24_graphite.inp - OK ( 0.11 sec) c_24_hcpA3.inp - OK ( 0.07 sec) c_24_idealo.inp - OK ( 0.09 sec) c_24_InNi2.inp - OK ( 0.11 sec) c_24_lavesC14.inp - OK ( 0.10 sec) c_24_lavesC36.inp - OK ( 0.20 sec) c_24_Li3N.inp - OK ( 0.11 sec) c_24_LiBC.inp - OK ( 0.13 sec) c_24_londsalite.inp - OK ( 0.11 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.07 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.09 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.11 sec) c_24_W2B5.inp - OK ( 0.20 sec) c_25_AgAuSe.inp - OK ( 0.12 sec) c_25_AlPS4.inp - OK ( 0.11 sec) c_25_BaS3.inp - OK ( 0.12 sec) c_27_aIrV.inp - OK ( 0.09 sec) c_27_aNp.inp - OK ( 0.09 sec) c_27_aS.inp - OK ( 0.21 sec) c_27_aU.inp - OK ( 0.05 sec) c_27_bP.inp - OK ( 0.09 sec) c_27_C3Cr7.inp - OK ( 0.47 sec) c_27_CaCl2.inp - OK ( 0.08 sec) c_27_CaTiO3.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-2 (168 of 273) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rtp-2 (178 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.43 sec) c_32_B6Cu.inp - OK ( 0.14 sec) c_32_BaHg11.inp - OK ( 0.20 sec) c_32_bcc.inp - OK ( 0.08 sec) c_32_bcristobalite.inp - OK ( 0.23 sec) c_32_Ca33Ge.inp - OK ( 0.22 sec) c_32_Ca7Ge.inp - OK ( 0.33 sec) c_32_causterite.inp - OK ( 0.30 sec) c_32_cferrite.inp - OK ( 0.84 sec) c_32_Cr23C6.inp - OK ( 0.64 sec) c_32_Cr3Si.inp - OK ( 0.10 sec) c_32_CsCl.inp - OK ( 0.09 sec) c_32_Cu2Mg.inp - OK ( 0.25 sec) c_32_Cu3Au.inp - OK ( 0.11 sec) c_32_diamond.inp - OK ( 0.21 sec) c_32_F3W3C.inp - OK ( 0.48 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.26 sec) c_32_fluorite.inp - OK ( 0.25 sec) c_32_Ga4Ni3.inp - OK ( 0.48 sec) c_32_hausterite.inp - OK ( 0.26 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.23 sec) c_32_hferrite54.inp - OK ( 0.34 sec) c_32_La2O3.inp - OK ( 0.16 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.10 sec) c_32_NiTi2.inp - OK ( 0.38 sec) c_32_Pt3O4.inp - OK ( 0.14 sec) c_32_Sb2Tl7.inp - OK ( 0.21 sec) c_32_Si34.inp - OK ( 0.42 sec) c_32_Si46.inp - OK ( 0.40 sec) c_32_spinel.inp - OK ( 0.33 sec) c_32_UB12.inp - OK ( 0.24 sec) c_3_Te.inp - OK ( 0.08 sec) c_4_PbZrO3.inp - OK ( 0.07 sec) c_5_AgAuTe4.inp - OK ( 0.09 sec) c_5_AlCl3.inp - OK ( 0.07 sec) c_5_AsCu3S4.inp - OK ( 0.13 sec) c_5_aSe.inp - OK ( 0.29 sec) c_5_AsGa.inp - OK ( 0.07 sec) c_5_AsK3S4.inp - OK ( 0.21 sec) c_5_Au5Mn2.inp - OK ( 0.12 sec) c_5_AuTe2.inp - OK ( 0.13 sec) c_5_B2Pd5.inp - OK ( 0.14 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.05 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.19 sec) c_5_GeS2.inp - OK ( 0.12 sec) c_5_HgBr2.inp - OK ( 0.07 sec) c_5_KClO3.inp - OK ( 0.09 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.06 sec) c_5_P84.inp - OK ( 0.98 sec) c_5_PdSn2.inp - OK ( 0.12 sec) c_5_Pu.inp - OK ( 0.11 sec) c_5_ZrO2.inp - OK ( 0.14 sec) c_7_AgZn.inp - OK ( 0.13 sec) c_7_BiI3.inp - OK ( 0.10 sec) c_7_cubane.inp - OK ( 0.18 sec) c_7_FeTiO3.inp - OK ( 0.13 sec) c_7_PdAl.inp - OK ( 0.24 sec) c_8_AlF3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-4 (167 of 273) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-6-3 (179 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731287273 OK ( 19.86 sec) H2_tz2p_lri_diag.inp -1.05776908392813 OK ( 5.79 sec) H2_tz2p_lri_ot.inp -1.10263848159066 OK ( 5.28 sec) O2_opt_lribas.inp 0.0001055025 OK ( 10.54 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 11.09 sec) O2_debug_ints.inp - OK ( 23.65 sec) H2O_lri_stress.inp -17.14960221355954 OK ( 6.55 sec) H2O_lri_inv_autoselect.inp -17.14529622380568 OK ( 2.81 sec) H2O_lri_shg.inp -10.25090613732697 OK ( 6.52 sec) H2O_lri_molopt.inp -17.16069020856519 OK ( 20.67 sec) H2O_lri_ppl.inp 0.00096169 OK ( 19.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lrigpw (152 of 273) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-15 (180 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600124527490 OK ( 18.57 sec) 2H2O_dpa_2.inp -34.38595240544913 OK ( 18.79 sec) 2H2O_dpa_3.inp -34.38555822662238 OK ( 19.93 sec) 2H2O_dpa_4.inp -34.32111665240530 OK ( 17.83 sec) 2H2O_dpa_5.inp -34.38555810669739 OK ( 30.32 sec) 2H2O_dpa_6.inp -34.32111651867893 OK ( 29.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lrigpw-2 (153 of 273) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-2 (181 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679369E+00 OK ( 22.09 sec) ch3.inp 2.83902802187E+01 OK ( 25.91 sec) ch4-admm.inp -7.10695196320E+00 OK ( 22.65 sec) h2o.inp 1.26297506350E+01 OK ( 17.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-stress (165 of 273) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-2 (182 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483174 OK ( 14.55 sec) RI_laplace_MP2_CH3.inp -7.261764758835334 OK ( 17.91 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493825 OK ( 17.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-laplace-mp2 (171 of 273) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-4-2 (183 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/LIBTEST test_01.inp - OK ( 12.78 sec) test_02.inp - OK ( 3.64 sec) test_pw.inp - OK ( 0.41 sec) test_pw_02.inp - OK ( 0.11 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 2.41 sec) test_pw_05.inp - OK ( 0.06 sec) test_cp_fm_gemm_01.inp - OK ( 2.11 sec) test_cp_fm_gemm_02.inp - OK ( 1.62 sec) eig.inp - OK ( 0.07 sec) dbcsr_mm_blas.inp - OK ( 0.11 sec) dbcsr_multistack.inp - OK ( 0.32 sec) dbcsr_types.inp - OK ( 0.34 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.47 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.44 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.41 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.44 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.44 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.29 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 9.69 sec) test_eri_mme_accuracy.inp - OK ( 6.68 sec) test_eri_mme_accuracy_longrange.inp - OK ( 6.22 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 6.65 sec) test_eri_mme_performance.inp - OK ( 9.20 sec) test_minimax.inp - OK ( 0.93 sec) test_shg_integrals_01.inp - OK ( 10.26 sec) test_shg_integrals_02.inp - OK ( 1.98 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 1.81 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 1.91 sec) grid_ref_backend_nonortho.inp -18.04976254476880 OK ( 1.10 sec) grid_validate_nonortho.inp -18.04976254476880 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/LIBTEST (161 of 273) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-nonscc (184 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.09 sec) c_10_aSm.inp - OK ( 0.06 sec) c_10_BaPtSb.inp - OK ( 0.07 sec) c_10_bB.inp - OK ( 1.03 sec) c_10_Bi2Te3.inp - OK ( 0.07 sec) c_10_bO2.inp - OK ( 0.05 sec) c_10_CaC6.inp - OK ( 0.11 sec) c_10_caswellsiverite.inp - OK ( 0.09 sec) c_10_Fe7W6.inp - OK ( 0.14 sec) c_10_H3Ho.inp - OK ( 0.16 sec) c_10_hgraphite.inp - OK ( 0.08 sec) c_10_LiNbO3.inp - OK ( 0.11 sec) c_10_Mo2B5.inp - OK ( 0.13 sec) c_10_omega.inp - OK ( 0.06 sec) c_10_WC.inp - OK ( 0.07 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.12 sec) c_13_MoNi4.inp - OK ( 0.11 sec) c_13_PdS.inp - OK ( 0.11 sec) c_13_Te4Ti5.inp - OK ( 0.09 sec) c_14_cristaobalite.inp - OK ( 0.11 sec) c_14_keatite.inp - OK ( 0.34 sec) c_14_ST12.inp - OK ( 0.12 sec) c_15_BaS3.inp - OK ( 0.07 sec) c_15_chalcopyrite.inp - OK ( 0.12 sec) c_15_PZT.inp - OK ( 0.11 sec) c_15_stannite.inp - OK ( 0.15 sec) c_17_Al2Cu.inp - OK ( 0.13 sec) c_17_Al3Ti.inp - OK ( 0.12 sec) c_17_Al3Zr.inp - OK ( 0.14 sec) c_17_Al4Ba.inp - OK ( 0.12 sec) c_17_anatase.inp - OK ( 0.11 sec) c_17_aPa.inp - OK ( 0.07 sec) c_17_AsCuSiZr.inp - OK ( 0.11 sec) c_17_AuCu.inp - OK ( 0.08 sec) c_17_B50.inp - OK ( 0.50 sec) c_17_bBeO.inp - OK ( 0.16 sec) c_17_BCT5Si.inp - OK ( 0.07 sec) c_17_bNp.inp - OK ( 0.07 sec) c_17_bSn.inp - OK ( 0.09 sec) c_17_bU.inp - OK ( 0.15 sec) c_17_Cu2Sb.inp - OK ( 0.09 sec) c_17_CuTi3.inp - OK ( 0.10 sec) c_17_Ga2Hf.inp - OK ( 0.11 sec) c_17_gCuTi.inp - OK ( 0.08 sec) c_17_HoCoGa5.inp - OK ( 0.09 sec) c_17_In2S3.inp - OK ( 0.21 sec) c_17_In.inp - OK ( 0.09 sec) c_17_Ir3Si.inp - OK ( 0.15 sec) c_17_Mn12Th.inp - OK ( 0.16 sec) c_17_Mn3O4.inp - OK ( 0.18 sec) c_17_MoB.inp - OK ( 0.10 sec) c_17_MoSi2.inp - OK ( 0.07 sec) c_17_N2.inp - OK ( 0.09 sec) c_17_NbNi8.inp - OK ( 0.16 sec) c_17_NbP.inp - OK ( 0.09 sec) c_17_PbO.inp - OK ( 0.10 sec) c_17_PPr4.inp - OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sym-1 (173 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-2 (185 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-3 CO.inp -113.27555193628903 OK ( 8.89 sec) CO_xastpxhh.inp -103.60211898341198 OK ( 23.94 sec) CO_xastpval.inp -113.27555193676133 OK ( 1.58 sec) CO_xastpxhh_loclist.inp -89.94440214385612 OK ( 4.46 sec) CO_xes_core1homo0.inp -112.77416154443758 OK ( 11.88 sec) CO_xes_core0.5.inp -103.51266887220309 OK ( 22.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-3 (169 of 273) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-4 (186 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 3.87 sec) HeH-cdft-newton-fd1.inp -2.432124886615898 OK ( 16.14 sec) HeH-cdft-md-newton-1-1.inp -2.438122049469317 OK ( 8.88 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661487510 OK ( 9.45 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661487510 OK ( 8.78 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302461 OK ( 11.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-4-3 (175 of 273) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-5 (187 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577341057 OK ( 14.50 sec) test_pexsi.inp -103.006481136742224 OK ( 9.12 sec) test_entropic_pexsi.inp -31.161826985169856 OK ( 23.09 sec) rho_mixing_pexsi.inp -43.839713739186422 OK ( 39.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pexsi (172 of 273) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-shell-pol (188 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287971 OK ( 14.29 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287971 OK ( 14.48 sec) CH3-BP-NONE.inp -7.36784986947965 OK ( 14.23 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 17.28 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702631 OK ( 14.25 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348516 OK ( 21.04 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 11.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-admm-1 (166 of 273) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-stress (189 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 2.40 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 2.48 sec) water_3_dist.inp -0.146090953012E-03 OK ( 2.31 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.52 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 2.37 sec) ethene.inp 0.300193181240E-02 OK ( 0.57 sec) butane.inp 0.465913117368E-01 OK ( 2.00 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.85 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.93 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.39 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.95 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.53 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.69 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.62 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.56 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.28 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.64 sec) h2po4.inp -0.793833783008E+01 OK ( 1.25 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.49 sec) multi_frag.inp -0.417322869047E+01 OK ( 8.32 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 5.05 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.29 sec) water_intern.inp 0.326709021725E-02 OK ( 0.12 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.25 sec) argon_msst_damped.inp 0.393987889377E+03 OK ( 0.26 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-2 (176 of 273) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hirshfeld (190 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 10.58 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 11.12 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 12.46 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 12.65 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 22.12 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005359793 OK ( 12.79 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644221008 OK ( 11.41 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 26.95 sec) G0W0_OH_PBE.inp 11.80 OK ( 18.97 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 6.99 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 19.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gw-cubic (156 of 273) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-image (191 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 1.14 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 4.03 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.96 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 4.21 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.45 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.68 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.59 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 4.17 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 4.23 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 4.27 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.53 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.68 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.59 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.74 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 1.07 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-2 (182 of 273) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-4 (192 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.12 sec) ch2o-2.inp -5.82159061359820 OK ( 0.24 sec) ch2o-3.inp -5.81373413468792 OK ( 0.29 sec) ch2o-r.inp -5.81373413468792 OK ( 0.28 sec) h2-1.inp -0.70875565358819 OK ( 0.09 sec) h2-2.inp -0.70875565358819 OK ( 0.12 sec) h2-3.inp -0.70875565358819 OK ( 0.10 sec) h2-4.inp -0.71042952969308 OK ( 0.23 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.16 sec) h2o-32_2.inp -131.07999691054351 OK ( 1.37 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.93 sec) h2o-32_4.inp -131.07520911521169 OK ( 6.37 sec) MoS.inp -2.99616182900092 OK ( 0.80 sec) n2.inp -4.86560729572791 OK ( 1.93 sec) s2.inp -4.83731808711857 OK ( 0.42 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.14 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.80 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.35 sec) co2_1.inp -8.55586246566686 OK ( 0.15 sec) co2_2.inp -8.55586246566685 OK ( 0.13 sec) co2_3.inp -8.55586246566685 OK ( 0.11 sec) si_kp1.inp -10.06358203475392 OK ( 2.69 sec) si_kp2.inp - OK ( 17.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/DFTB/regtest-nonscc (184 of 273) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-meta (193 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 4.10 sec) HeH-cdft-newton-fd1backward.inp -2.80099212308819 OK ( 4.10 sec) HeH-cdft-newton-fd2.inp -2.71319871784884 OK ( 5.04 sec) HeH-cdft-newton-fd1central.inp -2.76357559649304 OK ( 4.95 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852728739394 OK ( 14.08 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516550 OK ( 2.91 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831939145 OK ( 17.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-4-2 (183 of 273) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-2 (194 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.76 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.22 sec) H+.inp 0.016349647995117 OK ( 1.02 sec) ef.inp 0.000237442973528 OK ( 0.05 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.51 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.22 sec) multipole_charge.inp -15.287642442896628 OK ( 0.10 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.05 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.05 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.06 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.06 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.03 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.05 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.05 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.77 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 3.47 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 2.68 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 6.33 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.94 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 2.91 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 15.23 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 11.10 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.46 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.51 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-3 (177 of 273) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-refine-2 (195 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581155 OK ( 7.18 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728292 OK ( 9.35 sec) CH3-hybrid-handh-lsd.inp -39.50416074421364 OK ( 8.74 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535556 OK ( 9.72 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303209 OK ( 10.19 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 7.25 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-2 (181 of 273) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-2-1 (196 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.23 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 4.46 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.46 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 2.85 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 3.00 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.01 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.35 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 3.01 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 1.23 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 4.59 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 6.27 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 6.29 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 6.05 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 3.11 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467881 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rtp-2 (178 of 273) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-vdw-corr-1 (197 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.57 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.61 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.58 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.61 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.67 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.57 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.60 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.55 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452883E-02 OK ( 10.43 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 11.14 sec) mtd_test0_cuthill.inp -0.876148634830E-02 OK ( 11.63 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 11.10 sec) mtd_test0_cuthillslow.inp -0.980794744895E-02 OK ( 11.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-15 (180 of 273) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/DFTB/regtest (198 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137086629 OK ( 16.64 sec) si8_lsd_broy_wc_list.inp 992.1693045341 OK ( 15.99 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823411 OK ( 16.62 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 15.97 sec) c8_kerker.inp -44.11857062837741 OK ( 4.07 sec) c8_pmix.inp -43.56688833744248 OK ( 4.28 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 5.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-6-3 (179 of 273) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/xTB/regtest (199 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-4 4ring1.inp -596.99320471749434 OK ( 5.42 sec) 4ring2.inp -596.99253707665503 OK ( 5.40 sec) 5ring1.inp -747.21035426290655 OK ( 5.11 sec) 5ring2.inp -747.21035426290655 OK ( 5.07 sec) 5ring3.inp -747.20965558439843 OK ( 5.17 sec) 6ring1.inp -896.90110401255515 OK ( 4.98 sec) 6ring2.inp -896.90118006227021 OK ( 5.08 sec) 6ring3.inp -896.90058084917450 OK ( 5.09 sec) 6ring4.inp -896.90057395772430 OK ( 4.99 sec) 6ring5.inp -896.90289382793185 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-4 (186 of 273) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-9 (200 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.49 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.71 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.47 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.18 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.22 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.23 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.21 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.54 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.20 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.59 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.23 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.23 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.56 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.30 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.17 sec) sod.inp 0.119421504330E+02 OK ( 0.40 sec) sod2.inp 0.119421504330E+02 OK ( 0.35 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.73 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.77 sec) nacl_wat.inp -0.911029622425E+01 OK ( 4.42 sec) H2O-ST_debug.inp 0.000001978113 OK ( 7.96 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.78 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.78 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 9.27 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 9.35 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-2 (185 of 273) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-gapw (201 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.87 sec) htest_2.inp -17.14603641519600 OK ( 1.00 sec) htest_3.inp -17.14603641519600 OK ( 1.31 sec) htest_4.inp -17.14603641519600 OK ( 0.99 sec) htest_5.inp -17.14603641519600 OK ( 1.02 sec) htest_6.inp -17.14603641519600 OK ( 1.63 sec) htest_7.inp -17.13771713041176 OK ( 1.38 sec) htest_8.inp -17.13771713041176 OK ( 1.41 sec) htest_9.inp -17.13771713041176 OK ( 2.17 sec) hlsd_1.inp -16.81101156813313 OK ( 1.76 sec) hlsd_2.inp -16.81101156813313 OK ( 2.91 sec) hlsd_3.inp -16.81101156813313 OK ( 1.84 sec) hlsd_4.inp -16.81101156813313 OK ( 1.80 sec) hlsd_5.inp -16.81101156813313 OK ( 2.73 sec) hlsd_6.inp -16.80070757658131 OK ( 2.37 sec) hlsd_7.inp -16.80070757658131 OK ( 2.46 sec) hlsd_8.inp -16.80070757658131 OK ( 3.71 sec) hlsd_9.inp -16.80070757658131 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hirshfeld (190 of 273) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-4-1 (202 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669217 OK ( 0.68 sec) h2o_ot_chol_diis_1.inp -17.13847256795215 OK ( 0.93 sec) h2o_ot_lwdn_1.inp -17.09607220197872 OK ( 0.84 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601363 OK ( 1.00 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 1.16 sec) o2_ot_chol_diis_1.inp -31.82229826058809 OK ( 1.40 sec) o2_ot_lwdn_1.inp -31.70373819277470 OK ( 1.19 sec) o2_ot_lwdn_diis_1.inp -31.81621403029273 OK ( 1.47 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.41 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.38 sec) h2o_ot_precond_5.inp -15.99918948167225 OK ( 0.41 sec) h2o_ot_precond_6.inp -15.99918948167225 OK ( 0.40 sec) h2o_ot_precond_7.inp -15.97103079420194 OK ( 0.41 sec) h2o_ot_precond_8.inp -15.97103079420194 OK ( 0.35 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.38 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.39 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.62 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.57 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.65 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.66 sec) no_ot_precond_7.inp -24.50843741735983 OK ( 0.75 sec) no_ot_precond_8.inp -24.50843741735983 OK ( 0.59 sec) no_ot_precond_10.inp -24.51330398781546 OK ( 0.65 sec) no_ot_precond_11.inp -24.51330398781546 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-refine-2 (195 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-4 (203 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.18 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.24 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.25 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.21 sec) epc_1.inp -4.07357205844602 OK ( 0.29 sec) epc_2.inp -4.07355023693330 OK ( 0.21 sec) epc_3.inp -4.10500910796087 OK ( 0.29 sec) epc_4.inp -4.07358020377115 OK ( 0.41 sec) fdeb_1.inp - OK ( 2.87 sec) fdeb_2.inp - OK ( 2.79 sec) fdeb_3.inp - OK ( 2.27 sec) fdeb_4.inp - OK ( 3.47 sec) fdeb_5.inp - OK ( 2.38 sec) fdeb_6.inp - OK ( 3.45 sec) fdeb_7.inp - OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/DFTB/regtest (198 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/TMC/regtest (204 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.47 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 6.57 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.33 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 15.68 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 15.75 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-5 (187 of 273) done in 63.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 4.85 sec) 2gly_IT-NEB-CV.inp -1.78745287527007 OK ( 7.66 sec) 2gly_IT-NEB-CV-res.inp -1.79824935448906 OK ( 3.12 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294765131 OK ( 15.29 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84419236463117 OK ( 13.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-4 (192 of 273) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-1 (205 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-chi-1 (206 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 13.49 sec) H2-vib_tc.inp -5.75138548 OK ( 14.21 sec) H2O-2.inp -17.14619644944921 OK ( 2.41 sec) H2O-3.inp -17.14553123442887 OK ( 2.65 sec) H2O-4.inp -17.14677584577017 OK ( 2.72 sec) ZrO.inp -62.20561057734425 OK ( 3.37 sec) Ar-12.inp -21.04251999575884 OK ( 2.33 sec) Ar-13.inp -21.12624107439688 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-2-1 (196 of 273) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-14 (207 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.34 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.39 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.37 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.36 sec) epc_1.inp -5.77019903377017 OK ( 0.40 sec) epc_2.inp -5.77017237051011 OK ( 0.33 sec) epc_3.inp -5.77019903377017 OK ( 0.40 sec) epc_4.inp -5.77021119370205 OK ( 0.51 sec) fdeb_1.inp - OK ( 2.84 sec) fdeb_2.inp - OK ( 2.87 sec) fdeb_3.inp - OK ( 2.26 sec) fdeb_4.inp - OK ( 3.81 sec) fdeb_5.inp - OK ( 2.56 sec) fdeb_6.inp - OK ( 3.60 sec) fdeb_7.inp - OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/xTB/regtest (199 of 273) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-10 (208 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 42.38 sec) acid_water_meta.inp -79.84585655597023 OK ( 12.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-meta (193 of 273) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-refine (209 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113761 OK ( 8.26 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.65 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.18 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.19 sec) dftd2_t4.inp -0.02785607360072 OK ( 5.06 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.79 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.30 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.48 sec) dftd3src1.inp -0.02610167828267 OK ( 8.98 sec) dftd3src2.inp -0.01190472610032 OK ( 21.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dft-vdw-corr-1 (197 of 273) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-1 (210 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 12.42 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 13.19 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 12.26 sec) Cu-H2-qmmm-image-3.inp -1.11673069976321 OK ( 20.73 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-image (191 of 273) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/SE/regtest_2 (211 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.04 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.23 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.93 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.62 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.31 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.69 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 2.00 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.66 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.87 sec) TMC_sub_box.inp - OK ( 1.45 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.13 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/TMC/regtest (204 of 273) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-1 (212 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566765 OK ( 34.08 sec) C2H4_GRRM.inp -13.92453880694732 OK ( 0.80 sec) h2o_GRRM.inp 1465.664690 OK ( 4.45 sec) C2H4_frozen_GRRM.inp -13.92453880694732 OK ( 0.79 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.92 sec) C2H4_SCINE.inp -13.13721155240686 OK ( 1.48 sec) h2o_SCINE.inp 1465.664690 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gpw-9 (200 of 273) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-2 (213 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494483 OK ( 45.69 sec) H2O-02.inp -17.157097357546629 OK ( 24.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-2 (194 of 273) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-2-erf (214 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.39 sec) pot_input.inp 0.427871243040E-01 OK ( 0.10 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.15 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.15 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.14 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.16 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.17 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.17 sec) gmax.inp -0.108299222629E+01 OK ( 0.21 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.20 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.77 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.70 sec) argon.inp -0.211229963864E+00 OK ( 1.30 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.32 sec) water_1.inp 0.374760458659E-02 OK ( 2.16 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.31 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.33 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.25 sec) water_2.inp 0.268336530288E-02 OK ( 2.10 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-1-1 (205 of 273) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-md-lgvregion (215 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730776 OK ( 7.03 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 7.58 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475015 OK ( 24.07 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 11.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-gapw (201 of 273) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-2-swave (216 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 4.07 sec) HeH-cdft-secant.inp -2.43380161367008 OK ( 5.97 sec) HeH-cdft-broyden-bt1.inp -2.43247404298223 OK ( 10.61 sec) HeH-cdft-broyden-bt2.inp -2.43226496743154 OK ( 10.10 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270789601702 OK ( 7.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-4-1 (202 of 273) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-8 (217 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.29 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.70 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.37 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.64 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.59 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.808816509404E+00 OK ( 4.04 sec) imp_test_11.inp 0.804574647188983 OK ( 0.04 sec) imp_test_12.inp 0.804574647188983 OK ( 0.19 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.05 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.05 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.08 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.08 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.07 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.08 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.07 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.05 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.07 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.04 sec) ignore.inp -0.911636536623E-06 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-14 (207 of 273) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-2 (218 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 7.15 sec) crys_per_qmmm_anal.inp -0.03306937253974 OK ( 6.46 sec) crys_per_qmmm_spln.inp -0.03306936689268 OK ( 6.95 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 3.50 sec) acn-qmmm-re.inp -14.78512402427726 OK ( 2.09 sec) acn-conn-1.inp -291.88277947862343 OK ( 7.55 sec) wat_nacl.inp -16.691503876245211 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-4 (203 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-eda (219 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.27 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.28 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.30 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.32 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.33 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.26 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.40 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.43 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.55 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.49 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.96 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.69 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.72 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.51 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.60 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.58 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-10 (208 of 273) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-gauss (220 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429549281 OK ( 51.49 sec) input_shell.inp -178.836492433128598 OK ( 51.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-shell-pol (188 of 273) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-3 (221 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.62 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.91 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.91 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.25 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.63 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.42 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.60 sec) Si_tersoff_qmmm.inp -3418.06809308969923 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/SE/regtest_2 (211 of 273) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-epr-2 (222 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 2.04 sec) h2o_ot_refine_2.inp -17.09533893327910 OK ( 1.92 sec) h2o_ot_refine_diis_1.inp -17.16034285286432 OK ( 2.39 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 2.34 sec) o2_ot_refine_1.inp -31.50322326962602 OK ( 3.39 sec) o2_ot_refine_2.inp -31.29867256671336 OK ( 3.19 sec) o2_ot_refine_diis_1.inp -31.68975974949760 OK ( 3.83 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 3.89 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 3.53 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-refine (209 of 273) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-1-vib (223 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 5.45 sec) water-cdft-1.inp 7.980507208154 OK ( 1.02 sec) water-cdft-2.inp 7.980507208154 OK ( 1.06 sec) water-cdft-3.inp 7.980507208154 OK ( 1.07 sec) water-cdft-4.inp 7.980507208154 OK ( 1.06 sec) water-cdft-5.inp 7.980507208154 OK ( 1.04 sec) water-cdft-6.inp 7.980507208154 OK ( 1.08 sec) water-cdft-9.inp 9.993315307080 OK ( 14.43 sec) water-cdft-7.inp 7.895327942825 OK ( 1.05 sec) water-cdft-8.inp 7.980463707323 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-1 (210 of 273) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-elpa-qr (224 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 6.98 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 6.67 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 16.81 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 16.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-chi-1 (206 of 273) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-all-electron (225 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.04 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec) gss-gss.inp -0.141427140569007 OK ( 0.04 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.03 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.03 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.04 sec) pnt-gss.inp -0.191065289715061 OK ( 0.03 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.04 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.02 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.06 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.02 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.04 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.05 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.03 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.05 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.05 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.05 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.03 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-gauss (220 of 273) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-1 (226 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007038 OK ( 16.53 sec) Li.inp -7.442887463667537 OK ( 24.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mp2-1 (212 of 273) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FARMING/regtest-1 (227 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 3.52 sec) NO2-ROKS.inp -203.77833570926873 OK ( 8.25 sec) C-levelshift.inp -37.44694658478138 OK ( 3.54 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 11.48 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-gapw-2 (213 of 273) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/TMC/regtest_ana_post_proc (228 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615107 OK ( 4.45 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.84 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.93 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.83 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.98 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.89 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.90 sec) HeH-cdft-9.inp -0.000000000000 OK ( 1.08 sec) HeH-cdft-5.inp 0.1451730892983 OK ( 2.23 sec) HeH-cdft-6.inp 0.1451730892981 OK ( 2.11 sec) HeH-cdft-7.inp 0.1451730892981 OK ( 2.12 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.87 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-2 (218 of 273) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FE/regtest-1 (229 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 5.27 sec) G87_2.inp -0.145433971013E+01 OK ( 5.33 sec) G96.inp -0.136974966200E+01 OK ( 5.01 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 4.78 sec) water.inp -0.217671791224E-04 OK ( 2.30 sec) water_vel.inp 0.326955141886E-03 OK ( 2.33 sec) water_2.inp 0.210987116850E-02 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-8 (217 of 273) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-9 (230 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329366 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733209 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723887 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.85 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.87 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716510 OK ( 0.89 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.89 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616843 OK ( 1.23 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 1.53 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 8.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-2-swave (216 of 273) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-refine-3 (231 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030371 OK ( 3.73 sec) langevin_regions-2.inp -34.29678091855086 OK ( 3.99 sec) langevin_regions-3.inp -34.28350497030226 OK ( 3.89 sec) langevin_regions-4.inp -34.28727330165424 OK ( 3.75 sec) langevin_regions-5.inp -34.36743843099155 OK ( 5.36 sec) langevin_regions-6.inp -34.36335813030976 OK ( 5.53 sec) langevin_regions-7.inp -34.37404120268235 OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-md-lgvregion (215 of 273) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-11 (232 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125532 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554816 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.92 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138501 OK ( 1.17 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 3.29 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 3.28 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 3.54 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-2-erf (214 of 273) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-as (233 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.75 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.12 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.18 sec) TMC_ana_dip_cl.inp - OK ( 0.12 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.11 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.23 sec) TMC_ana_extend_trajectory.inp - OK ( 0.79 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/TMC/regtest_ana_post_proc (228 of 273) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 32.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-eda (219 of 273) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rtp-1 (234 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-13 (235 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 5.32 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 6.19 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 12.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-all-electron (225 of 273) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-3 (236 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881031 OK ( 4.93 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.52 sec) wfn_ex3.inp -636.12635356502699 OK ( 5.08 sec) wfn_ex4.inp -636.12635359100307 OK ( 5.69 sec) H2O-4.inp -636.04298707892906 OK ( 8.30 sec) LiH.inp 1.04528094398E+01 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-3 (221 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-2 (237 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FARMING/regtest-1 farming-1.inp - OK ( 2.03 sec) farming-2.inp - OK ( 2.07 sec) farming-3.inp - OK ( 1.12 sec) farming-4.inp - OK ( 2.00 sec) farming-5.inp - OK ( 2.49 sec) farming-6.inp - OK ( 0.94 sec) farming-7.inp - OK ( 1.92 sec) farming-8.inp - OK ( 1.84 sec) farming-9.inp - OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FARMING/regtest-1 (227 of 273) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-3-1 (238 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.95 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.83 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.71 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.83 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.49 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.59 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.49 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.65 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-9 (230 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mom-1 (239 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.49 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.57 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.52 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-11 (232 of 273) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-1 (240 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683765 OK ( 1.34 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683765 OK ( 1.49 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232902 OK ( 2.11 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232902 OK ( 2.23 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.83 sec) h2o_ot_refine_4.inp -17.11857283464190 OK ( 0.91 sec) o2_ot_refine_3.inp -31.60858514413053 OK ( 1.34 sec) o2_ot_refine_4.inp -31.58768162895353 OK ( 1.26 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.47 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.36 sec) h2o_ot_precond_3.inp -16.02559849783375 OK ( 0.45 sec) h2o_ot_precond_4.inp -15.85782186391538 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-refine-3 (231 of 273) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-3 (241 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 11.10 sec) check_ex_14.inp 0.005020140884419 OK ( 0.16 sec) test_ex_14.inp 0.005020140884419 OK ( 0.15 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.20 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 ( 0.04 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-13 (235 of 273) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/optimize_input/regtest-1 (242 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 8.04 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 7.75 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 8.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FE/regtest-1 (229 of 273) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-spin-spin-1 (243 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 19.88 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 8.46 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 11.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-epr-2 (222 of 273) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-properties/resp (244 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088589 OK ( 6.48 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104167 OK ( 6.63 sec) H2O-hybrid-pbe0.inp -76.31995335312682 OK ( 7.65 sec) H2O-hybrid-b3lyp.inp -76.37338940401864 OK ( 7.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hybrid-1 (226 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-2 (245 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 4.85 sec) be.inp -14.49107600944335 OK ( 19.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-as (233 of 273) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-1 (246 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.22 sec) driver.inp 0.1072347063760515E+03 OK ( 0.78 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.32 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/optimize_input/regtest-1 (242 of 273) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-field (247 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775334 OK ( 2.49 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 2.39 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 2.52 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-1 (240 of 273) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FE/regtest-3 (248 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 4.41 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 1.89 sec) H2-rtp.inp -0.90223968349592 OK ( 2.99 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.63 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.84 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rtp-1 (234 of 273) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-optbas (249 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 2.60 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 2.31 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 1.54 sec) 2gly_DIIS-SD-2.inp -1.06490775790874 OK ( 2.19 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 2.40 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-2 (237 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-elpa (250 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 1.78 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 1.27 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 1.08 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 1.14 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-pao-3 (241 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-linearscaling (251 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-elpa (250 of 273) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SWARM/regtest-glbopt-1 (252 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-field efield.inp - OK ( 0.48 sec) dfield.inp - OK ( 0.29 sec) efield_md.inp 0.374760458659E-02 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-field (247 of 273) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/TAMC/regtest (253 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.81 sec) H-0.inp -0.319258384771667 OK ( 0.25 sec) H2-0.inp -0.993280881213762 OK ( 0.44 sec) H2.inp -0.037305167769230 OK ( 0.37 sec) H2O-MNDO.inp -12.913048351744976 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SE/regtest-3-1 (246 of 273) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS (254 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 4.42 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 6.00 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 6.44 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574899 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-cdft-3-1 (238 of 273) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-3 (255 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 16.62 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 16.81 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 17.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-elpa-qr (224 of 273) done in 54.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 2.57 sec) h2o_pbe_mom_s1.inp -16.95846444426307 OK ( 2.34 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 2.49 sec) h2o_pbe_mom_s3.inp -16.81975343065713 OK ( 2.29 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 2.94 sec) h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 2.21 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-mom-1 (239 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lsroks (256 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-lrigpw (257 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 13.92 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.74 sec) no-gapw-nics.inp 0.165144E+05 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-3 (236 of 273) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FE/regtest-2 (258 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.71 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.44 sec) LJ10_mincrawl_1.inp -0.28421998E-01 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/SWARM/regtest-glbopt-1 (252 of 273) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-fftw (259 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.79 sec) w3-filter.inp -51.14051793253770 OK ( 2.71 sec) w3-filter-2.inp -78.30555080313484 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-linearscaling (251 of 273) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 5.85 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FE/regtest-3 (248 of 273) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-quip (260 of 273) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-libxc (261 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.32 sec) ch4-gapw-issc-2.inp 0.1124132863262001E+01 OK ( 2.36 sec) no-gapw-issc-1.inp 0.2411285287386398E+03 OK ( 2.88 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.28 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.21 sec) he-polar-1.inp 0.136258E+02 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-spin-spin-1 (243 of 273) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-plumed2 (262 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-quip (260 of 273) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sto (263 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.62 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NEB/regtest-3 (255 of 273) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-laplace-mp2-cubic (264 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-plumed2 (262 of 273) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-4 (265 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097471 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QMMM/QS/regtest-lrigpw (257 of 273) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-trustr (266 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.06 sec) C_tpss_libxc.inp -37.642908568791 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/ATOM/regtest-libxc (261 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nlmo (267 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983237 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-fftw (259 of 273) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-ri (268 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lsroks O2.inp -31.43642997434305 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-lsroks (256 of 273) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-gal19 (269 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 15.54 sec) he2_bug_disp.inp 0.144732E+03 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nmr-2 (245 of 273) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NNP/regtest-1 (270 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/FE/regtest-2 (258 of 273) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-as-1 (271 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.24 sec) CH3OH_periodic.inp 2.456029 OK ( 1.14 sec) graphite.inp -1.073313 OK ( 7.86 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.14 sec) graphite_REPEAT.inp 0.006058 OK ( 7.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-properties/resp (244 of 273) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-spgr (272 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316857E-02 OK ( 10.18 sec) LiH-stress-lda-uks.inp -5.41331233599E-02 OK ( 12.71 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 12.70 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 18.88 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 11.59 sec) SiC-stress-tpss.inp 1.33145056111E+00 OK ( 78.67 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 19.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-stress (189 of 273) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-spgr (273 of 273) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.24 sec) zro_print_atoms.inp - OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-spgr (273 of 273) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/TAMC/regtest dimer.inp -31.336010774739258 OK ( 15.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/TAMC/regtest (253 of 273) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS C.inp -5.33863059845552 OK ( 13.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS (254 of 273) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sto H2O_t1.inp -75.65968909943801 OK ( 13.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-sto (263 of 273) done in 15.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171470 OK ( 10.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/Fist/regtest-gal19 (269 of 273) done in 13.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-spgr copper.inp 225 OK ( 5.04 sec) quartz.inp 154 OK ( 5.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-spgr (272 of 273) done in 12.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845312 OK ( 4.27 sec) opt-1.inp -.46916008E+03 OK ( 23.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-optbas (249 of 273) done in 31.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 4.21 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 4.27 sec) vib-mixed.inp 2160.693948 OK ( 11.71 sec) dip-mixed.inp -17.248506334912911 OK ( 2.64 sec) vib-int-mixed.inp 2284.489403 OK ( 49.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ot-1-vib (223 of 273) done in 76.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 2.02 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 1.86 sec) H2O-dft-ls-PROOT3.inp -17.031737715858100 OK ( 1.90 sec) H2O-dft-ls-PROOT4.inp -17.031737702676047 OK ( 2.06 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 2.00 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 1.94 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154342 OK ( 1.52 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154342 OK ( 1.23 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154274 OK ( 1.20 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 1.20 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910466 OK ( 1.22 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910462 OK ( 1.17 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154342 OK ( 1.16 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154338 OK ( 1.19 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154345 OK ( 1.21 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154342 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-dm-ls-scf-4 (265 of 273) done in 34.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719883 OK ( 18.05 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943465 OK ( 15.31 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943464 OK ( 15.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-ri-laplace-mp2-cubic (264 of 273) done in 51.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 25.76 sec) Si-nlmos.inp 118.5296581662 OK ( 21.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-nlmo (267 of 273) done in 49.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 8.08 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.59 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 9.10 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 27.09 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 7.22 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 7.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/NNP/regtest-1 (270 of 273) done in 64.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596788 OK ( 11.45 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828300820 OK ( 11.96 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269153 OK ( 7.38 sec) Cubic_RPA_CH3.inp -7.414901056475832 OK ( 18.34 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952456 OK ( 10.01 sec) RPA_kpoints_H2O.inp -17.384612021186456 OK ( 95.56 sec) RPA_kpoints_H2O_batched.inp -17.384612021219297 OK ( 150.74 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519445 OK ( 21.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-rpa-cubic-scaling (174 of 273) done in 333.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782870 OK ( 29.84 sec) FHchain-dogleg.inp -99.282984855903990 OK ( 48.02 sec) water-ionic-md-cauchy.inp -33.942337065602722 OK ( 8.90 sec) ice-block-diag-trustr.inp -137.557304501038203 OK ( 34.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-almo-trustr (266 of 273) done in 124.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358857 OK ( 9.08 sec) H2O-hfx-identity.inp -75.70775582870834 OK ( 10.25 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303452790 OK ( 29.22 sec) H2O-hybrid-b3lyp.inp -76.15358900493889 OK ( 1.82 sec) CH-hfx-ri-mo.inp -37.91967383839891 OK ( 1.60 sec) CH-hfx-ri-rho.inp -38.26006228356261 OK ( 15.22 sec) CH3-ADMM.inp -7.36918928538349 OK ( 9.69 sec) CH3-hfx-converged.inp -7.21317273070656 OK ( 36.52 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949186776 OK ( 40.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-hfx-ri (268 of 273) done in 160.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 8.47 sec) h2_gapw_2-2.inp 4.08762365 OK ( 7.16 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 6.21 sec) h2_gapw_2-3.inp 6.34129968 OK ( 6.08 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 6.80 sec) h2_gapw_2-4.inp 10.57997133 OK ( 6.92 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 5.55 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 5.73 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 6.08 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 6.10 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 6.92 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 6.37 sec) h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 4.19 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 4.28 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 4.75 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 4.90 sec) h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 5.38 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 5.41 sec) h2o_gapw_2-2.inp -76.01197041050614 OK ( 6.76 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 6.66 sec) ch2_gapw_2-3.inp -38.91914381184149 OK ( 12.44 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 12.43 sec) ch2_gapw_pp_2-3.inp -6.51646227467080 OK ( 12.68 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 12.76 sec) ch2_gpw_pp_2-3.inp -6.51682932586237 OK ( 11.55 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 11.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/tests/QS/regtest-as-1 (271 of 273) done in 206.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-03_19-53-56 regtesting location last dir: /workspace/cp2k/regtesting/local_coverage/pdbg/LAST-local_coverage-pdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=272.73, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=96.14390000000004, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=72.94159999999994, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=41.605999999999966, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=25.208000000000013, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=12.91, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3444 Total number of tests 3444 GREPME 0 0 3444 0 3444 X Summary: correct: 3444 / 3444; 45min Status: OK -------------------------------------------------------------------------- Regtest took 2722.00 seconds. -------------------------------------------------------------------------- Wed Mar 3 20:39:17 UTC 2021 *************************** testing ended ******************************** Reading tracefile coverage.info Summary coverage rate: lines......: 83.3% (356867 of 428158 lines) functions..: 73.6% (8362 of 11354 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=83.3, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=73.6, yerr=0 Uploading artifacts... done EndDate: 2021-03-03 20:42:12+00:00