StartDate: 2021-03-27 11:02:35+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: fd98e12cbc78dc2153d2b88ab1bcd231031b7f2e CommitTime: 2021-03-27 10:37:25 +0100 CommitAuthor: Ole Schütt CommitSubject: grid: Vectorize inner loop of general kernel via Mathieu's trick 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: fd98e12cbc78dc2153d2b88ab1bcd231031b7f2e CommitTime: 2021-03-27 10:37:25 +0100 CommitAuthor: Ole Schütt CommitSubject: grid: Vectorize inner loop of general kernel via Mathieu's trick ========== 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 Sat Mar 27 11:04:33 UTC 2021 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33 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: fd98e12cbc78dc2153d2b88ab1bcd231031b7f2e 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: 2021-03-27 10:37:25 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: grid: Vectorize inner loop of general kernel via Mathieu's trick --------------------------- 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-5.1.2/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-5.1.2/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-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.2/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-2021-03-27_11-04-33/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 (0x00007fff193f1000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007eff937e4000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007eff93795000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007eff932a0000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007eff9327a000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007eff93271000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007eff93267000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007eff93090000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007eff93074000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007eff92dbc000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007eff92d7f000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007eff92d5c000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007eff92d46000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007eff92aa9000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007eff92aa1000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007eff92796000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007eff92772000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007eff91bd0000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007eff91b51000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007eff91896000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007eff91747000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007eff9171b000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007eff916da000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007eff916c0000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007eff91677000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007eff91483000) /lib64/ld-linux-x86-64.so.2 (0x00007eff9381d000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007eff90c82000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007eff90c77000) -------------------------------------------------------------------------- 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-2021-03-27_11-04-33/test/UNIT/parallel_rng_types_unittest (1 of 274) Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/test/UNIT/memory_utilities_unittest (2 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/UNIT/parallel_rng_types_unittest (1 of 274) done in 1.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/UNIT/memory_utilities_unittest (2 of 274) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/test/UNIT/libcp2k_unittest (3 of 274) Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/test/UNIT/grid_unittest (4 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-grid (5 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-corr_dipm (6 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-gapw (7 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rs-dhft (8 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/UNIT/grid_unittest (4 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sos-mp2-lr (9 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rpa-lr (10 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/UNIT/libcp2k_unittest (3 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-lr (11 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-xastdp (12 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw2x (13 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-negf (14 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-negf-fft (15 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-rpa-axk (16 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-rpa-rse (17 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-hirshfeld-2 (18 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-hirshfeld (19 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SIRIUS/regtest-1 (20 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 4.04 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.93 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.93 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.83 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.90 sec) HeH-cdft-3.inp 1.197176182578 OK ( 1.07 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-hirshfeld (19 of 274) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-embed (21 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143989 OK ( 10.92 sec) H2O-srLDAlrMP2.inp -14.953293495366140 OK ( 12.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rs-dhft (8 of 274) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pod (22 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615065 OK ( 4.16 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 2.37 sec) HeH-cdft-state-2.inp 1.849710970061 OK ( 4.92 sec) HeH-mixed-cdft-1.inp 204.357138289222 OK ( 1.68 sec) HeH-mixed-cdft-2.inp 154.149819064048 OK ( 1.55 sec) HeH-mixed-cdft-3.inp -2.80477609770118 OK ( 1.64 sec) HeH-mixed-cdft-8.inp 204.357138289222 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-hirshfeld-2 (18 of 274) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-debug-1 (23 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753356 OK ( 22.80 sec) Cubic_RPA_RSE_H2.inp -1.174785704101151 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-rpa-rse (17 of 274) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-debug-2 (24 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661950 OK ( 19.51 sec) H2O-sos-mp2-lr.inp -16.861066997408010 OK ( 18.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sos-mp2-lr (9 of 274) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-debug-3 (25 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405790224 OK ( 22.82 sec) RPA_AXK_H2O_svd.inp -17.230359322890550 OK ( 24.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-rpa-axk (16 of 274) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-diag (26 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 10.88 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 38.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-corr_dipm (6 of 274) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-1 (27 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265900 OK ( 16.57 sec) H2O-mp2-gpw-lr.inp -16.964068900721962 OK ( 8.65 sec) H2O-ri-mp2-lr.inp -16.861821881786025 OK ( 12.95 sec) H2O-ri-mp2-lr-mme.inp -16.856185385706134 OK ( 24.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-lr (11 of 274) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-2 (28 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559891 OK ( 14.62 sec) H2O-ri-rpa-lr-mme.inp -16.851027583170133 OK ( 7.05 sec) H2O-rpa-axk-lr.inp -16.840956522839594 OK ( 18.20 sec) H2O-rpa-cubic-lr.inp -16.867724875643550 OK ( 17.29 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754032 OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rpa-lr (10 of 274) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-3 (29 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-negf li_chain.inp - OK ( 86.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-negf (14 of 274) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-4 (30 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254476881 OK ( 0.69 sec) simple_non-ortho_grid_validate.inp -18.04976254476881 OK ( 2.20 sec) simple_non-ortho_grid_ref.inp -18.04976254476881 OK ( 1.25 sec) simple_non-ortho_grid_dgemm.inp -18.05635370646676 OK ( 1.78 sec) simple_ortho_grid_auto.inp -21.04944231395058 OK ( 1.79 sec) simple_ortho_grid_validate.inp -21.04944231395058 OK ( 2.09 sec) simple_ortho_grid_ref.inp -21.04944231395058 OK ( 1.67 sec) simple_ortho_grid_dgemm.inp -21.04944231897073 OK ( 1.85 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 23.78 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 27.89 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 11.03 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 17.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-grid (5 of 274) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-5 (31 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 103.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-negf-fft (15 of 274) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-debug (32 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 3.75 sec) H2O-32-xtb-ls-2.inp -46.150675466617493 OK ( 1.15 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.23 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 1.96 sec) H2O-32-xtb-ls-5.inp -92.315984900840078 OK ( 1.93 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.72 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 1.93 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 1.81 sec) H2O-xtb-tc2-1.inp -92.315984177511012 OK ( 1.87 sec) H2O-xtb-tc2-2.inp -92.315984177511339 OK ( 1.82 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.86 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.97 sec) h2o_vib.inp 1465.664690 OK ( 4.37 sec) tmol.inp -41.908538858132438 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-4 (30 of 274) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-strong (33 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SIRIUS/regtest-1 Au.inp -147.225566687649092 OK ( 27.21 sec) Fe.inp -253.637351930735775 OK ( 20.59 sec) Fe_dos.inp -253.637351930735775 OK ( 19.96 sec) He-full-potential.inp -2.834735467513945 OK ( 59.27 sec) SrVO.inp -156.376729558317834 OK ( 30.93 sec) LiF.inp -36.658529464113485 OK ( 7.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SIRIUS/regtest-1 (20 of 274) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-elpa-2 (34 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484167 OK ( 0.91 sec) H2O-elpa-redistribute-forced.inp -16.973327966484167 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-elpa-2 (34 of 274) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-5 (35 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.41 sec) h2o_rtp.inp -5.76549019124211 OK ( 13.88 sec) h2o_emd.inp -5.76683221354591 OK ( 8.80 sec) si8_wan.inp -14.36403406802527 OK ( 5.58 sec) si_kp.inp -14.75266668155267 OK ( 9.25 sec) tmol.inp -41.90853885813241 OK ( 1.63 sec) ch2o.inp -7.84456570305608 OK ( 0.44 sec) ch2o_print.inp -7.84456570305608 OK ( 0.63 sec) ch2o_cube.inp -7.84456570305607 OK ( 2.22 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.65 sec) ch2o_loc.inp -13.55045387785808 OK ( 2.56 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.22 sec) si_print.inp -14.75266668154363 OK ( 8.98 sec) si_band.inp -14.75266668154363 OK ( 7.49 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.57 sec) graphite-stm.inp -7.91352193418848 OK ( 25.17 sec) si_dos.inp -14.75266668154363 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-3 (29 of 274) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Pimd/regtest-1 (36 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 3.75 sec) H2O-field-gopt-lsd.inp -5.76960970095197 OK ( 7.54 sec) H2O-field.inp - OK ( 29.10 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 1.53 sec) HF-field.inp -5.62817044142138 OK ( 3.54 sec) HF-field-gopt.inp -5.66007154672099 OK ( 2.06 sec) HF-field-debug.inp - OK ( 21.70 sec) HF-dfilter-debug.inp - OK ( 12.70 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 4.61 sec) HF-dfield.inp -5.66099020966660 OK ( 1.80 sec) HF-dfield-debug.inp - OK ( 11.96 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.23 sec) HF-loc-field-gopt.inp -5.66976248345529 OK ( 3.09 sec) HF-loc-field-debug.inp - OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-2 (28 of 274) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Pimd/regtest-2 (37 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.80 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.84 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 3.29 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 11.50 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.93 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 3.45 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 2.75 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.35 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 55.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-debug (32 of 274) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-grad (38 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 15.51 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 15.90 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 14.78 sec) O2-HF-uks.inp 524.866496 OK ( 7.52 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 59.26 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 7.93 sec) Ne-pbc-truncated.inp 919.922795 OK ( 9.24 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 27.18 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 31.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw2x (13 of 274) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kp-2 (39 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 74.62 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 84.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-debug-3 (25 of 274) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-2 (40 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 1.88 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 4.11 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 8.29 sec) He2H-cdft-state-2a.inp 1.994632273723 OK ( 7.71 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 3.62 sec) He2H-mixed-cdft-1.inp -6.84813719601033 OK ( 2.85 sec) He2H-mixed-cdft-2.inp -7.90368524060844 OK ( 3.09 sec) He2H-mixed-cdft-3.inp -5.78009324695661 OK ( 2.35 sec) He2H-mixed-cdft-4.inp -6.73674733949494 OK ( 12.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-5 (35 of 274) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt-2 (41 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 28.79 sec) helium-pbe-4A.inp -5.08059541392176 OK ( 27.73 sec) helium-pbe-5A.inp -5.08297666382846 OK ( 19.84 sec) ethylene-pbe-4A.inp -26.56120428945603 OK ( 33.65 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 96.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pod (22 of 274) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt-3 (42 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.52 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.63 sec) ch2o_lsd.inp -7.19650182424154 OK ( 4.58 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.64 sec) tmol.inp -41.90853885813241 OK ( 1.12 sec) h2.inp -1.03458111733093 OK ( 0.74 sec) h2_kab.inp -0.99816595710837 OK ( 0.78 sec) h2o-md.inp -185.14802701162779 OK ( 27.64 sec) h2o_str.inp -5.76547341028038 OK ( 8.34 sec) h2o-atprop.inp -185.16704903779498 OK ( 30.68 sec) h2o-atprop0.inp -187.45499307089003 OK ( 4.73 sec) si_geo.inp -14.55678348978412 OK ( 9.29 sec) si_kp.inp -14.75431646565682 OK ( 87.71 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-1 (27 of 274) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-p-efield (43 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 5.07 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.69 sec) H2O-B3LYP-full.inp 519.822873 OK ( 15.35 sec) H2O-B3LYP-full-restart.inp - OK ( 2.31 sec) CO-PBE0.inp 519.471902 OK ( 11.33 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 19.50 sec) H2O-32-ot_solver.inp 500.422869 OK ( 43.76 sec) Ne-pbc-truncated.inp 890.773794 OK ( 8.64 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 11.36 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 7.56 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 9.75 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 9.89 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 42.47 sec) CH3-PBE-uks.inp 265.243341 OK ( 37.82 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 6.63 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-xastdp (12 of 274) done in 260.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-stress (44 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 30.98 sec) bn.inp -50.599959228811912 OK ( 42.50 sec) BNH2-sheet.inp -13.641848377424125 OK ( 48.43 sec) FH-chain.strong.inp -98.638850796748201 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-strong (33 of 274) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-rpa (45 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846814 OK ( 4.76 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 5.71 sec) He2-cdft-diag-2.inp -4.526329530761157 OK ( 5.67 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 2.78 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.76 sec) He2-mixed-cdft-diag-3.inp 444.493471275987 OK ( 2.81 sec) He2-mixed-cdft-diag-5.inp 444.493471275988 OK ( 2.97 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 2.71 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 2.69 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112453912 OK ( 5.02 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417604082 OK ( 5.08 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790122164 OK ( 2.77 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520216 OK ( 33.91 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492495 OK ( 29.50 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075425213 OK ( 41.44 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176663 OK ( 38.02 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401492 OK ( 20.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-diag (26 of 274) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kg (46 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 27.16 sec) h2o_polar.inp 0.164538039002E+02 OK ( 32.74 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 18.05 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 23.48 sec) h2o_gga.inp 0.163373158129E+02 OK ( 69.72 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 80.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-debug-1 (23 of 274) done in 259.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ec (47 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918439 OK ( 20.13 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918440 OK ( 21.25 sec) CH3-BP-CAUCHY.inp -7.34857884918439 OK ( 20.38 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959406 OK ( 11.90 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 21.68 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 7.12 sec) O2-triplet-ADMMS.inp -31.32005439231758 OK ( 53.04 sec) MD-1.inp -8.05212222523921 OK ( 54.10 sec) H2-geo-ALL.inp -1.15560300364949 OK ( 29.00 sec) MD-2-ALL.inp -8.05318571872178 OK ( 37.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-gapw (7 of 274) done in 287.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-4 (48 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331307725E+02 OK ( 82.82 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 74.56 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 32.96 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 96.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-debug-2 (24 of 274) done in 292.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-8 (49 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 28.30 sec) ch2o_t2.inp 0.241502E+00 OK ( 39.97 sec) ch2o_t3.inp 0.182932E+00 OK ( 22.59 sec) ch2o_t4.inp 0.241502E+00 OK ( 16.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt-3 (42 of 274) done in 112.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170598E-01 OK ( 9.32 sec) H2O_stress_numdiag_mme.inp 7.69446733510E-02 OK ( 12.28 sec) H2_stress_num.inp -3.92969741636E+00 OK ( 20.98 sec) H2_stress_num_mme.inp -1.10026731737E+00 OK ( 12.98 sec) CH3_stress_an.inp 1.66383005249E+01 OK ( 28.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-stress (44 of 274) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-2-3 (50 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sccs-3 (51 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 17.96 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 16.55 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 20.71 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 15.01 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 21.52 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 19.12 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 20.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt-2 (41 of 274) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-5 (52 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034673 OK ( 36.15 sec) H2O_grad_gpw.inp -16.990049611861195 OK ( 29.40 sec) H2_H2_no_freeHFX.inp -2.307711033963860 OK ( 10.94 sec) O2_dyn.inp -31.519148246527120 OK ( 15.88 sec) O2_dyn_mme.inp 0.50585576 OK ( 41.86 sec) CH_dyn_screen.inp -5.700371305132104 OK ( 23.08 sec) MOM_MP2_geoopt.inp -13.969020178418782 OK ( 23.05 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 26.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-grad (38 of 274) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx (53 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 27.31 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110423 OK ( 34.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sccs-3 (51 of 274) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-2 (54 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 2.26 sec) H2O-sl.inp -16.68704759379986 OK ( 3.70 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 3.25 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 4.72 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 3.13 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-2 (54 of 274) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-7-1 (55 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376175 OK ( 15.68 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244282 OK ( 14.07 sec) RI_RPA_CH3.inp -7.415612316029160 OK ( 20.36 sec) RI_RPA_H2O_SYRK.inp -17.145691221376175 OK ( 15.93 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 7.49 sec) RI_RPA_H2O_minimax.inp -17.145691263471377 OK ( 16.08 sec) RI_RPA_H2O_PBE0.inp -17.122863632433692 OK ( 17.08 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055735 OK ( 22.71 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745078 OK ( 8.74 sec) RI_RPA_H2O_svd.inp -17.145632690184982 OK ( 16.98 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845966 OK ( 14.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-rpa (45 of 274) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mom-2 (56 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153530 OK ( 3.45 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 9.25 sec) H2_H2O_ecprim.inp -18.407102543305768 OK ( 6.20 sec) 2H2O_ecmao.inp -34.083890171069200 OK ( 23.18 sec) 2H2O_ecmao2.inp -34.502439004067178 OK ( 103.54 sec) H2O_ec.inp -17.262953794247267 OK ( 4.90 sec) HF_ec_dipole.inp -24.891706036835355 OK ( 13.11 sec) HF_ec_field.inp -24.890870603139486 OK ( 12.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ec (47 of 274) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw (57 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kg H2_MD.inp -3.154884543971208 OK ( 30.50 sec) H2_MD-2.inp -3.154886942653084 OK ( 24.70 sec) H2_MD-3.inp -2.128219671911550 OK ( 16.57 sec) H2-libxc.inp -3.045353063882906 OK ( 1.60 sec) H2-libxc-ot.inp -3.045353063674070 OK ( 5.92 sec) H2-libxc-diag.inp -3.045353063886810 OK ( 3.25 sec) geo-phase-1.inp -2.229629661182961 OK ( 38.88 sec) geo-phase-2.inp - OK ( 0.33 sec) H2_KG-1.inp -3.085715087444292 OK ( 1.93 sec) H2_KG-2.inp -3.226998192308088 OK ( 8.14 sec) H2_H2O-xcLC.inp -18.143825548681008 OK ( 3.44 sec) H2_H2O-xcLLP.inp -18.143534965542077 OK ( 4.15 sec) H2_H2O-xcPW86.inp -18.143043341041842 OK ( 3.88 sec) H2_H2O-xcPW91.inp -18.142668217740216 OK ( 3.15 sec) H2_H2O-xcT92.inp -18.143724635395110 OK ( 3.08 sec) H2_H2O_ks.inp -18.130229623675394 OK ( 9.08 sec) H2_H2O_lsks.inp -18.130225855669185 OK ( 6.94 sec) H2-none.inp -3.359680174281335 OK ( 4.96 sec) H2_H2O-vdW.inp -18.149003391709385 OK ( 3.54 sec) H2_H2O-lri.inp 0.00011458 OK ( 14.56 sec) H2_H2O-kglri.inp -18.315743013388996 OK ( 16.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kg (46 of 274) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rel (58 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 51.18 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 50.70 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.81 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 5.52 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 7.24 sec) w512_pint_piglet.inp 218.99114652708846 OK ( 40.36 sec) w512_pint_qtb_fp0.inp 3.1097152626523581 OK ( 9.33 sec) w512_pint_qtb_fp1.inp 3.1102704018032252 OK ( 9.79 sec) w512_pint_qtb_fp1-1.restart 3.1548759203858232 OK ( 10.50 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.75 sec) he32_density.inp -2.1415575929544138E-005 OK ( 11.08 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 36.84 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 12.25 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 38.93 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 40.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Pimd/regtest-2 (37 of 274) done in 369.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-qps (59 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 18.65 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581142 OK ( 17.68 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 26.65 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 22.01 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959951 OK ( 25.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mom-2 (56 of 274) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sccs-1 (60 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564367 OK ( 6.44 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855613 OK ( 8.47 sec) evGW_H2O_PBE.inp -17.052437673854417 OK ( 7.51 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855183088 OK ( 20.26 sec) evGW_OH_PBE.inp -16.414920515702452 OK ( 13.97 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185059437 OK ( 8.09 sec) G0W0_H2O_PBE_periodic.inp -17.144843116432369 OK ( 38.05 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 4.90 sec) evGW_OH_PBE_svd.inp -16.452864482288049 OK ( 11.19 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671391107 OK ( 6.46 sec) scGW0_H2O_PBE.inp -17.118441200805570 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw (57 of 274) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kp-1 (61 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.30 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.41 sec) h2o_pint_qs_nve.inp -17.137404051037041 OK ( 18.82 sec) h2o_pint_qs_nose.inp -17.129537082566621 OK ( 19.00 sec) h2o_pint_qs_nose_restart.inp -17.129536882732666 OK ( 20.33 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.27 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 ( 0.29 sec) he32_only.inp -2.1415575929544138E-005 OK ( 60.45 sec) he32_only_restart.inp -1.4377236656991880E-005 OK ( 58.65 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 63.76 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 73.90 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 54.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Pimd/regtest-1 (36 of 274) done in 431.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kp-3 (62 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408234 OK ( 28.46 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606651 OK ( 33.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sccs-1 (60 of 274) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-slab (63 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861293 OK ( 6.00 sec) H2O-field-gopt-lsd.inp -16.84348812829923 OK ( 9.37 sec) H2O-field.inp -15.90320150373294 OK ( 1.49 sec) H2O-field-lsd.inp -15.92914916395194 OK ( 2.63 sec) HF-field.inp -24.70767796237109 OK ( 12.72 sec) HF-field-gopt.inp -24.70292863028874 OK ( 35.27 sec) HF-field-debug.inp - OK ( 63.19 sec) HF-dfilter-debug.inp - OK ( 40.76 sec) HF-dfield-gopt.inp -24.70417205608718 OK ( 26.66 sec) HF-dfield.inp -24.70404339826410 OK ( 12.05 sec) HF-dfield-debug.inp - OK ( 70.25 sec) HF-loc-field.inp -24.70412191165738 OK ( 14.30 sec) HF-loc-field-gopt.inp -24.72100063320890 OK ( 40.50 sec) HF-loc-field-debug.inp - OK ( 30.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-p-efield (43 of 274) done in 381.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-pseudo (64 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 2.10 sec) H2O-6.inp -17.14603641519601 OK ( 0.98 sec) H2-geo-1.inp -0.58531808516589 OK ( 1.92 sec) H2-geo-2.inp -1.12365243716354 OK ( 5.99 sec) H2-geo-3.inp -1.12364549811055 OK ( 5.11 sec) H2-geo-4.inp -1.09108573600834 OK ( 16.43 sec) H2-geo-5.inp -1.15154865139494 OK ( 37.44 sec) Cu.inp -64.51883502594853 OK ( 4.64 sec) H2O-debug-1.inp -8.12084591824420 OK ( 7.05 sec) H2O-debug-2.inp -16.00183627257293 OK ( 3.45 sec) H2O-debug-3.inp -15.74262975093195 OK ( 1.94 sec) H2O-debug-4.inp -15.74262975093195 OK ( 2.15 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 14.00 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 28.35 sec) H2O-debug-7.inp -34.01122049555063 OK ( 22.73 sec) C2H4-meta.inp -14.34735860769571 OK ( 2.33 sec) test-pdb.inp -115.77996962516342 OK ( 6.58 sec) H2O+SC.inp - OK ( 4.24 sec) spin_restraint.inp -4.63868802467792 OK ( 6.57 sec) H2O-meta_g.inp -17.16168353866058 OK ( 11.71 sec) H2O-meta_hydro.inp -77.65379785769153 OK ( 14.28 sec) H2O-7.inp -17.14737299451046 OK ( 5.03 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 3.54 sec) H2O_wavelet_free2.inp -16.58217277110944 OK ( 3.58 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 2.91 sec) NO2-EFG-1.inp 0.2895206349766308E+00 OK ( 3.51 sec) H2O-8.inp -16.99998002342145 OK ( 3.53 sec) H2O-9.inp -17.16151288984377 OK ( 14.48 sec) H.inp -0.40345508311902 OK ( 1.97 sec) basis_none_1.inp -17.10569678759916 OK ( 26.00 sec) basis_none_2.inp -17.11076726695877 OK ( 20.34 sec) cell-1.inp -21.0495583581 OK ( 2.39 sec) cell-2.inp -21.0496558677 OK ( 1.88 sec) He3_multi_ddapc.inp -7.33496694518471 OK ( 3.32 sec) N.inp -9.66927782045849 OK ( 1.87 sec) N_notfixedMM.inp -9.66080047890002 OK ( 1.95 sec) h2o-otdiag.inp -17.09951347030596 OK ( 6.46 sec) h2o-diag.inp -16.10105776251690 OK ( 0.97 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 2.37 sec) h2o-otdiag-lsd.inp -12.43939517338294 OK ( 6.75 sec) H2O-extpot.inp -17.140002715569000 OK ( 9.33 sec) H-extpot.inp 0.367583149161543 OK ( 3.28 sec) H2O-analytic_vee.inp -17.165089831918657 OK ( 10.88 sec) H2O-read_cube.inp -17.165069594404667 OK ( 6.91 sec) 2H2O_meta_welltemp.inp -34.16302155139750 OK ( 7.44 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 4.05 sec) H2O-gapw.inp -17.13880431623735 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-4 (48 of 274) done in 410.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-scc (65 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329219 OK ( 3.41 sec) H2O_pao_exp.inp -17.202700832968343 OK ( 22.80 sec) H2O_pao_fock.inp -17.202700809208768 OK ( 52.59 sec) H2O_pao_rotinv.inp -17.202692125270559 OK ( 124.33 sec) H2O_pao_eq_prim.inp -17.202700829854852 OK ( 1.68 sec) H2O_pao_gth.inp -17.202684748188247 OK ( 58.63 sec) H2O_pao_exp_cluster.inp -17.202700830167224 OK ( 1.80 sec) H2O_pao_exp_cluster_sp.inp -17.202700077239314 OK ( 1.47 sec) H2O_pao_exp_sp.inp -17.202700417379678 OK ( 1.69 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 60.45 sec) H2O_pao_exp_hybrid.inp -17.202700830087174 OK ( 11.04 sec) H2O_pao_fock_hybrid.inp -17.202700806801626 OK ( 15.70 sec) H2O_pao_rotinv_hybrid.inp -17.202694073951456 OK ( 44.01 sec) H2O_pao_gth_hybrid.inp -17.202681595947638 OK ( 5.82 sec) H2O_ref2.inp -17.202822380856801 OK ( 3.26 sec) H2O_pao_rotinv_restart.inp -17.202811345574556 OK ( 3.38 sec) H2O_pao_check_grad.inp - OK ( 27.79 sec) H2O_pao_mixing.inp -17.204697953018282 OK ( 34.38 sec) H2O_pao_minimal.inp -17.140031230471727 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-2 (40 of 274) done in 498.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-scc-2 (66 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 86.89 sec) ice.inp -46.31849039724638 OK ( 25.56 sec) ice2.inp -46.30633640910415 OK ( 65.64 sec) Ru_geo.inp -7.01246011343501 OK ( 55.94 sec) ef_stress1.inp - OK ( 86.62 sec) ef_stress2.inp - OK ( 7.89 sec) ef_stress3.inp - OK ( 269.67 sec) ef_stress4.inp - OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/xTB/regtest-5 (31 of 274) done in 618.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-debug (67 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.82 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.66 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 1.21 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-debug (67 of 274) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-3 (68 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360940705 OK ( 79.08 sec) H2O_H2_pbe_mp2.inp -18.317851232517452 OK ( 79.47 sec) H2O_H2_pbe_rpa_restart.inp -18.361085676984334 OK ( 16.26 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805934428 OK ( 106.81 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 21.21 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558190 OK ( 17.75 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244875 OK ( 38.85 sec) H2O_H2_pbe_grid.inp -18.324624974105422 OK ( 75.64 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387294 OK ( 16.64 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378214 OK ( 17.83 sec) H_H_given_embed.inp -0.490806789474797 OK ( 7.38 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164400 OK ( 134.18 sec) H2O_H2_pbe_FAB.inp -18.382658542704569 OK ( 90.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-embed (21 of 274) done in 717.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot (69 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 4.35 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 4.46 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 4.02 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 6.51 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 6.02 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 4.55 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 4.76 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 4.55 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.24 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.66 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.68 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 2.31 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.47 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 2.38 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 2.41 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 2.43 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 5.33 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 5.52 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 5.57 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 5.35 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 5.87 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 4.52 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 6.91 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 4.26 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 4.17 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 4.39 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 4.18 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 4.37 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 4.56 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 4.81 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 4.79 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 4.66 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 4.67 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 4.74 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 4.79 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 10.19 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 10.13 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 11.54 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 10.52 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 8.77 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 19.12 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 8.58 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 7.46 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.50 sec) UO2-4x4x4-core-shell-debug.inp 0.000002502559 OK ( 4.37 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.69 sec) UO2-4x4x4-autofit.inp -948.240950200041880 OK ( 3.33 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.42 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.65 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.45 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.34 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.46 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.42 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-7-1 (55 of 274) done in 304.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-1 (70 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kp-3 cc1.inp -45.38964266770501 OK ( 131.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kp-3 (62 of 274) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-2-1 (71 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 14.21 sec) si8_kerker.inp -31.15224294859118 OK ( 12.24 sec) si8_pulay.inp -31.16058546019448 OK ( 13.17 sec) si8_broy.inp -31.14863007620937 OK ( 15.40 sec) si8_pulay_md.inp -31.16148751713635 OK ( 62.44 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 27.79 sec) si8_pulay_reduce.inp -31.16058546019453 OK ( 14.85 sec) si8_pulay_restore.inp -31.16058546019448 OK ( 14.26 sec) si8_pulay_inverse.inp -31.16058546019444 OK ( 14.13 sec) si8_pulay_inv_dbcsr.inp -31.16058546019012 OK ( 14.38 sec) si8_pulay_off.inp -33.01431207828364 OK ( 14.75 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986721 OK ( 14.64 sec) si8_pulay_mocubes.inp -31.16058546019448 OK ( 14.32 sec) si7c_kerker_test4.inp -32.89092890929146 OK ( 15.20 sec) si7c_kerker_test4_nopmix.inp -32.96309487122832 OK ( 15.47 sec) si7c_pulay_gapw.inp -32.83710556026532 OK ( 20.42 sec) si7c_broy_gapw.inp -32.76991775845819 OK ( 23.30 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208437 OK ( 28.37 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739010 OK ( 5.76 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873964 OK ( 28.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-5 (52 of 274) done in 405.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rtp-3 (72 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 1.20 sec) si8_broy_stm.inp -30.92831595126401 OK ( 10.83 sec) si8_broy_wc.inp 1902.3464759354 OK ( 8.00 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 9.69 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 10.63 sec) si8_broy_dav_t300.inp -30.97124289411186 OK ( 14.13 sec) si8_broy_dav_t300_r.inp -31.06536104796965 OK ( 20.07 sec) si8_broy_dav_t5000_r.inp -31.15851464017937 OK ( 13.82 sec) si8_broy_dav_t300_lsd.inp -30.97300207097189 OK ( 28.23 sec) si8_broy_std_md.inp -31.06548770703499 OK ( 41.65 sec) si8_broy_dav_md.inp -31.07283550686651 OK ( 49.46 sec) si8_broy_davsparse_md.inp -31.06607603274082 OK ( 46.49 sec) si8_broy_ch.inp -30.95911274385513 OK ( 26.49 sec) mao_1.inp -34.30168601758565 OK ( 24.06 sec) mao_2.inp -34.30168601758565 OK ( 23.38 sec) mao_3.inp -34.30168601758565 OK ( 25.84 sec) mao_4.inp -16.76483187199732 OK ( 25.97 sec) mao_5.inp -17.15424637321071 OK ( 7.28 sec) local_energy.inp -34.30165995965509 OK ( 8.61 sec) local_stress.inp -31.06560242697213 OK ( 51.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-8 (49 of 274) done in 469.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-vdw-corr-3 (73 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 9.69 sec) hcn_ts_r.inp 0.0841824083 OK ( 10.64 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 10.05 sec) hcn_ts_fix_e.inp -0.0641023968 OK ( 22.98 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 25.26 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 22.18 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 23.23 sec) hcn_md.inp -16.50121471895417 OK ( 14.12 sec) hcn_meta_coord.inp -16.65113632013801 OK ( 16.91 sec) hcn_meta_chaincoord.inp -16.64019903493694 OK ( 20.18 sec) hcn_meta_chaincoord_kind.inp -16.64019903493694 OK ( 18.00 sec) H2O_meta_pop.inp -17.15519747165664 OK ( 15.40 sec) H2O_meta_langevin.inp -17.16840566133882 OK ( 18.07 sec) Au13ico_mtd.inp -433.32355790138507 OK ( 83.67 sec) Au12_rmsd_AB_mtd.inp -397.79481882166112 OK ( 58.66 sec) Au12_rmsd_A_mtd.inp -397.77606915973973 OK ( 58.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-2-3 (50 of 274) done in 446.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-opt (74 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rel h2o-1.inp -75.93975427735970 OK ( 17.10 sec) h2o-2.inp -75.93978939364457 OK ( 16.67 sec) h2o-3.inp -75.94409355485533 OK ( 46.48 sec) h2o-4.inp -75.95928404035192 OK ( 49.07 sec) h2o-5.inp -75.51398967229596 OK ( 41.91 sec) Hg_rel.inp -19596.66535602206568 OK ( 118.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rel (58 of 274) done in 297.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-block (75 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089180 OK ( 5.05 sec) H2O-hfx-2.inp -75.88215405089180 OK ( 5.34 sec) H2O-hfx-3.inp -75.90339016479462 OK ( 6.74 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 17.51 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 15.30 sec) H2O_pw.inp -3.7204188635 OK ( 8.10 sec) H2O_pw_a.inp -3.7270114713 OK ( 7.49 sec) H2O_pw_b.inp -1.9046706475 OK ( 7.21 sec) 4H2O-disk.inp -301.75610704463872 OK ( 22.32 sec) 4H2O-mix-disk-ram.inp -301.75610704463872 OK ( 23.29 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463872 OK ( 48.60 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 51.72 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 36.16 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 39.81 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 4.11 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 31.88 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 12.66 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 13.03 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 26.85 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 39.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx (53 of 274) done in 445.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ls-rtp (76 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589264 OK ( 22.71 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460365 OK ( 98.57 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 5.58 sec) H2O-ADMMS.inp -16.85334183947309 OK ( 7.82 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 55.25 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257250 OK ( 78.72 sec) O2-triplett-ADMMS.inp -31.21968910634890 OK ( 14.07 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 8.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-qps (59 of 274) done in 300.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/SE/regtest-force-mixing (77 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672848 OK ( 85.32 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 58.68 sec) Hplus_dbl_cstr_md.inp -0.240556884153807 OK ( 31.66 sec) H2O_dbl_cstr_otcg.inp -17.21985837788629 OK ( 35.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-2-1 (71 of 274) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-xc (78 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 1.63 sec) NO2_lsd.inp -41.80953286582599 OK ( 5.83 sec) Ar-2.inp -21.04944231395058 OK ( 1.60 sec) Ar-3.inp -21.04610871679243 OK ( 1.07 sec) H2O_tddfpt.inp - OK ( 8.26 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 19.96 sec) Ar-4.inp -21.02354170107191 OK ( 3.21 sec) Ar-5.inp -20.99356122928005 OK ( 1.36 sec) pyridine.inp -57.88808976772814 OK ( 3.33 sec) Ar-12.inp -20.98454527375586 OK ( 0.63 sec) Ar-6.inp -63.10192148105190 OK ( 1.10 sec) Ar-7.inp -63.10192148105187 OK ( 1.19 sec) Ar-8.inp -63.10192148105187 OK ( 1.21 sec) Ar-9.inp -63.29915444324033 OK ( 1.90 sec) Ar-10.inp -63.29916456439324 OK ( 1.56 sec) Ar-11.inp -63.29916456439325 OK ( 1.46 sec) Ar-13.inp -21.19887770475345 OK ( 3.45 sec) K2.inp -0.37652979317666 OK ( 3.30 sec) H2.inp -1.06345574964568 OK ( 0.68 sec) H2O-geoopt.inp -17.15265559026890 OK ( 4.15 sec) H2O-fixed.inp -17.15247383327702 OK ( 3.75 sec) h2o_dip_berry.inp 2.91646301 OK ( 1.35 sec) h2o_dip_iso.inp 2.88539751 OK ( 1.33 sec) H2-inpp.inp - OK ( 0.87 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.08 sec) core_pp_1.inp -17.06757316686475 OK ( 0.62 sec) core_pp_2.inp -16.52445511182577 OK ( 0.90 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.23 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.47 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.71 sec) H2O-none.inp -17.64549062000258 OK ( 0.64 sec) H2O-noheader.inp -17.64549062000258 OK ( 0.69 sec) h4.t1.inp -2.09271001057907 OK ( 0.89 sec) h4.t2.inp -1.16908577343929 OK ( 1.17 sec) h4.t3.inp -2.02728809228922 OK ( 1.15 sec) h4.t4.inp 2.20545334174384 OK ( 1.45 sec) h4.t5.inp -2.09271001057907 OK ( 1.17 sec) h2.t1.inp -1.13667556232085 OK ( 11.71 sec) h2.t2.inp -1.13667556232085 OK ( 11.74 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 47.36 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.02 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 2.14 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.94 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.92 sec) Ne_debug.inp -34.33457110264324 OK ( 5.79 sec) ghost_md.inp 0.00000000000000 OK ( 5.30 sec) hf.inp -19.51410572386199 OK ( 0.61 sec) He_PBE.inp -1.14398524502663 OK ( 2.08 sec) h2q.inp -0.76162210587785 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-1 (70 of 274) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-wfn-fitting (79 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 1.47 sec) H+.TI.inp 0.01842623370778 OK ( 1.36 sec) He2H-.inp -0.64219584186828 OK ( 1.16 sec) H+-bloechl.inp 0.01842328533395 OK ( 1.01 sec) He2H-bloechl-md.inp -0.53855807719458 OK ( 2.33 sec) He2H-bloechl.inp -0.33998448719892 OK ( 1.07 sec) H2O-bloechl.inp -17.15579833528767 OK ( 6.18 sec) H2O-bloechl-Spl.inp -17.15578542650502 OK ( 6.73 sec) H2O-bloechl-restraint.inp -17.14839328266364 OK ( 7.93 sec) CN.inp 0.751382 OK ( 1.16 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 8.51 sec) 2H2O_bsse.inp -0.000221 OK ( 2.99 sec) 2H2O_bsse_r.inp -0.000221 OK ( 2.00 sec) 3H2O_bsse.inp -1.271011 OK ( 5.51 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 5.40 sec) OH-H2O-bsse.inp -0.112213 OK ( 15.76 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 2.51 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 1.94 sec) H2O-ref-1.inp -17.14023455320297 OK ( 3.42 sec) H2O-ref-2.inp -17.14023455845739 OK ( 2.15 sec) H2O-ata.inp -17.14619630979882 OK ( 2.48 sec) CN-lowdin.inp 1.000000 OK ( 1.24 sec) H-ROKS.inp -0.47437344093798 OK ( 1.56 sec) N-ROKS.inp -9.72861898224367 OK ( 1.91 sec) O2-ROKS.inp -31.86289250218324 OK ( 6.64 sec) H+solv1.inp -0.10460403923641 OK ( 5.74 sec) H2O-solv.inp -14.76967241543255 OK ( 5.41 sec) H2O-solv2.inp -14.76967241543255 OK ( 5.00 sec) H2O-xc_none.inp -13.34544293762803 OK ( 4.43 sec) dynamics.inp -15.53408184295492 OK ( 1.05 sec) CH3OH.inp - OK ( 1.14 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 6.52 sec) rsgrid-dist-3.inp -16.47649111001166 OK ( 6.51 sec) dynamics-2.inp -17.19699427513621 OK ( 5.98 sec) ghost_overlap.inp -17.10554013359490 OK ( 3.57 sec) ghost_overlap_vdw.inp -17.10561530430219 OK ( 3.52 sec) NO2-mulliken.inp 1.000000 OK ( 6.06 sec) NO2-lowdin.inp 1.000000 OK ( 5.94 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 1.83 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 12.28 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 38.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-3 (68 of 274) done in 249.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt (80 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 1.01 sec) C2H4.inp -13.40449179131760 OK ( 5.71 sec) He2_ddapc_constraint.inp -5.12409717641054 OK ( 5.38 sec) He2_ddapc_constraint-2.inp -45.93916532408025 OK ( 6.37 sec) He2_ddapc_constraint-3.inp -6.83736408136597 OK ( 7.81 sec) He2_none.inp -5.14307655580282 OK ( 3.20 sec) He2_none_full_all.inp -5.14633419449015 OK ( 7.32 sec) He2_none_full_single.inp -5.14635296460523 OK ( 6.13 sec) He2_none_full_inverse.inp -5.14635321494912 OK ( 6.71 sec) He2_lumos.inp - OK ( 18.34 sec) H2O-geo-ot-evals.inp -16.79779859561346 OK ( 2.66 sec) H2O-geo-ot-mols.inp -33.56384349082015 OK ( 4.93 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 10.15 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 8.99 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 13.64 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083331 OK ( 15.00 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 13.62 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 7.93 sec) sic_ddapc_rt.inp -13.49756236388005 OK ( 3.63 sec) He2_ddapc_constraint-4.inp -5.11306984458313 OK ( 6.26 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 29.63 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 19.63 sec) sic_energy.inp -16.68885651353145 OK ( 1.40 sec) C2H4-elf.inp -13.40989428421623 OK ( 3.50 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.52 sec) He_a_xz.inp -2.79892418663783 OK ( 0.52 sec) He_a_yz.inp -2.79892418663782 OK ( 0.51 sec) He_a_xy.inp -2.79892418663782 OK ( 0.46 sec) He_a_x.inp -2.79892988624903 OK ( 0.53 sec) He_a_y.inp -2.79892988624903 OK ( 0.56 sec) He_a_z.inp -2.79892988624903 OK ( 0.56 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 9.22 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 9.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot (69 of 274) done in 265.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt-stda (81 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.61 sec) ch2o-2.inp -5.75087368892706 OK ( 0.22 sec) ch2o-3.inp -5.75463060809440 OK ( 1.00 sec) H+.inp 0.23499952945092 OK ( 1.44 sec) ch2o-4.inp -5.75087369849489 OK ( 0.87 sec) ch2o-5.inp -5.75463063389097 OK ( 2.67 sec) ch2o.inp -5.75087391751537 OK ( 0.20 sec) ch2o-r.inp -5.75087391754637 OK ( 0.16 sec) ch2o-p.inp -5.75087391754637 OK ( 0.22 sec) co.inp -5.04980895105760 OK ( 0.13 sec) h2o-1.inp -130.55701160134805 OK ( 4.85 sec) h2o-2.inp -130.54671457543000 OK ( 4.05 sec) h2o-3.inp -130.53135445145833 OK ( 5.33 sec) h2o-4.inp -130.55701202522701 OK ( 5.60 sec) h2o.inp -130.41378131485655 OK ( 2.31 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.45 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.44 sec) ch2o-ot2.inp -5.60300975790437 OK ( 0.34 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.44 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.42 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.37 sec) h2o-5.inp -130.55701160134805 OK ( 6.44 sec) test-lsd.inp -5.75878702495210 OK ( 2.02 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 ( 15.92 sec) h2o_md.inp -130.43511524968505 OK ( 9.84 sec) h2o_emd.inp -4.06522754234820 OK ( 6.76 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.60 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 9.12 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 4.61 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.88 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.83 sec) h2o_disp2.inp -130.75835613183929 OK ( 3.30 sec) h2o_disp3.inp -130.76542984866688 OK ( 13.61 sec) h2o-6.inp -131.25337252595813 OK ( 13.16 sec) h2o-7.inp -131.26536755467666 OK ( 20.50 sec) h2o-atprop1.inp -130.77763634728424 OK ( 26.71 sec) h2o-atprop2.inp -131.68099550861834 OK ( 23.00 sec) h2o-atprop3.inp -131.33465894123023 OK ( 11.90 sec) c_kp1.inp -13.76936383448731 OK ( 29.57 sec) c_kp2.inp -13.76786043591555 OK ( 21.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-scc (65 of 274) done in 307.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-libxc (82 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.94 sec) geo_opt_cg_2pnt.inp -35.282422123859696 OK ( 1.10 sec) geo_opt_cg_fit.inp -35.282422125840128 OK ( 2.47 sec) geo_opt_cg_gold.inp -35.282422125930715 OK ( 2.20 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.64 sec) cell_opt_direct_bfgs.inp -35.644084205321640 OK ( 1.80 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 2.41 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 6.67 sec) cell_opt_direct_lbfgs.inp -35.644084204251314 OK ( 1.22 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653592 OK ( 6.84 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084165294558 OK ( 4.06 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939222 OK ( 9.91 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203157576 OK ( 7.71 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084203406457 OK ( 4.00 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.15 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241965 OK ( 1.46 sec) cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 3.67 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 3.48 sec) cs_geo_opt_lbfgs.inp -34.165775670048291 OK ( 0.56 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 1.72 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049034 OK ( 1.88 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578712 OK ( 6.59 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212171 OK ( 0.86 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767847 OK ( 3.38 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395703952291 OK ( 2.77 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859438467 OK ( 6.30 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395841696230 OK ( 3.42 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395811836879 OK ( 2.80 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265929 OK ( 1.55 sec) cell_sym_cubic.inp -129.122479135684529 OK ( 4.93 sec) cell_sym_hexagonal.inp -129.052065328211825 OK ( 5.24 sec) cell_sym_monoclinic.inp -129.286370371602089 OK ( 5.86 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702840265 OK ( 5.75 sec) cell_sym_none.inp -129.286370206575668 OK ( 6.21 sec) cell_sym_orthorhombic.inp -129.286369453605744 OK ( 4.99 sec) cell_sym_rhombohedral.inp -129.034371050828440 OK ( 4.12 sec) cell_sym_tetragonal_ab.inp -129.236924336212837 OK ( 4.60 sec) cell_sym_tetragonal_ac.inp -129.221950279004488 OK ( 4.36 sec) cell_sym_tetragonal_bc.inp -129.123186086819999 OK ( 4.31 sec) cell_sym_tetragonal.inp -129.236924336212837 OK ( 4.64 sec) cell_sym_triclinic.inp -129.286370206575668 OK ( 5.63 sec) cell_opt_constraint_none.inp -1210.562919201590830 OK ( 4.99 sec) cell_opt_constraint_xy.inp -1210.460826329254587 OK ( 5.86 sec) cell_opt_constraint_z.inp -1210.524637046745283 OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-opt (74 of 274) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-2-2 (83 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 2.40 sec) base2.inp -4.08611630192434 OK ( 22.64 sec) base3.inp -4.08519715577319 OK ( 41.16 sec) str1.inp -4.08612900850098 OK ( 18.81 sec) str2.inp -32.67544573650540 OK ( 116.26 sec) str3.inp -4.08521550626912 OK ( 113.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-scc-2 (66 of 274) done in 322.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-1 (84 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 11.43 sec) wfn_mix_1.inp -16.04727679178801 OK ( 5.00 sec) wfn_mix_2.inp -17.19408422718460 OK ( 21.38 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 16.52 sec) wfn_mix_loc-1.inp -16.86459883778706 OK ( 7.66 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 17.14 sec) wfn_mix_loc_mark-1.inp -16.75084004876607 OK ( 5.36 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 16.55 sec) H2O-delta-01.inp -16.81088193411486 OK ( 44.15 sec) H2O-delta-02.inp -17.17819891050900 OK ( 22.02 sec) H2O-delta-03.inp -16.81088185881686 OK ( 36.57 sec) H2O-delta-04.inp -17.17819854564585 OK ( 19.07 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 15.76 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 11.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rtp-3 (72 of 274) done in 265.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-6-2 (85 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 163.79 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 39.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/SE/regtest-force-mixing (77 of 274) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-12 (86 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227319 OK ( 31.18 sec) C-HF-q4-semi.inp 7.4532330837 OK ( 23.85 sec) C-rsPBE-q4-semi.inp 7.3738759544 OK ( 28.78 sec) C-rsPBE-q4-num.inp 7.3738759041 OK ( 9.74 sec) C-rsPBE-q4-num-herm.inp 7.3738759174 OK ( 9.21 sec) H-B3LYP-q1.inp 2.5428633314 OK ( 28.17 sec) O-B97-q6.inp 30.4819187854 OK ( 37.46 sec) O-PBE0-q6.inp 2038.8605151456 OK ( 15.26 sec) O_KG.inp 0.9385716533E-01 OK ( 0.24 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.38 sec) C_nlcc_2.inp -6.886838336582 OK ( 2.50 sec) C_nlcc_3.inp 21.5211503383 OK ( 46.45 sec) C_nlcc_4.inp 1463.2290925983 OK ( 150.89 sec) upf1.inp -5.352864657647 OK ( 1.05 sec) upf2.inp -5.363886120382 OK ( 1.02 sec) ecp1.inp -5.362932801635 OK ( 0.38 sec) ecp2.inp -5.362932801635 OK ( 0.36 sec) ecp3.inp -14.882766372377 OK ( 0.45 sec) C_basis1.inp -37.747721651890 OK ( 0.58 sec) C_basis2.inp -37.728835366125 OK ( 0.11 sec) C_basis3.inp -13.923782735900 OK ( 0.66 sec) C_grb.inp -5.360945665362 OK ( 2.50 sec) C_grb2.inp -5.360945665362 OK ( 2.52 sec) Li_NLCC.inp 0.5527955347 OK ( 15.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-pseudo (64 of 274) done in 432.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lvlshift (87 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055962 OK ( 10.47 sec) H2O-ls-emd-ewindow.inp 0.05293807927570 OK ( 6.94 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 3.94 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 4.24 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 7.12 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 1.68 sec) H2O-ls-emd-scf-restart.inp -17.08906866055962 OK ( 3.07 sec) H2O-ls-emd-mcweeny.inp -17.08906866055963 OK ( 9.28 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336597 OK ( 3.03 sec) emd-KG.inp -18.11820168769549 OK ( 5.72 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 5.32 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 4.96 sec) H2O-ls-emd-mixing.inp -17.08894042536500 OK ( 17.19 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 124.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ls-rtp (76 of 274) done in 222.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-plus_u (88 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 2.74 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 2.67 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 14.59 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 14.66 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 2.56 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 3.20 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 15.53 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 2.86 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 3.37 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 9.18 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 14.33 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt (80 of 274) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-1-3 (89 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419149 OK ( 43.79 sec) H2-block-02.inp -5.92585104419149 OK ( 44.63 sec) H2-block-03.inp -5.92585104419149 OK ( 46.34 sec) H2-block-04.inp -5.92585104419149 OK ( 42.84 sec) H2-block-05.inp -6.05772455352532 OK ( 8.68 sec) H2-block-06.inp -5.79943194410815 OK ( 107.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-block (75 of 274) done in 301.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-4 (90 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.06 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 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 ( 0.07 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.08 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.09 sec) 1H2_PBE.inp -1.15888443195058 OK ( 28.67 sec) 3H2_PBE.inp -0.79527067237622 OK ( 45.80 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 27.02 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 46.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-xc (78 of 274) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-1 (91 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903293 OK ( 21.48 sec) argon06.inp -85.18920856558478 OK ( 12.13 sec) argon07.inp -85.02497817793923 OK ( 41.71 sec) argon08.inp -85.02306261372534 OK ( 39.52 sec) argon09.inp -85.02787775598856 OK ( 20.56 sec) argon10.inp -85.02786470427104 OK ( 20.23 sec) argon11.inp -84.67837136855218 OK ( 37.40 sec) argon12.inp -84.67843111945308 OK ( 46.00 sec) argon13.inp -84.81673425599580 OK ( 15.44 sec) argon14.inp -84.69943317947244 OK ( 5.70 sec) argon-beef.inp -42.46387625350554 OK ( 35.84 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.74 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 5.10 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 13.96 sec) dftd3bj_t4.inp -84.2983390350 OK ( 9.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-vdw-corr-3 (73 of 274) done in 341.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw-ic-model (92 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 13.68 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 34.51 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 7.60 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.36 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.49 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 5.62 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 12.36 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 5.87 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 7.32 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 7.45 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.94 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 10.09 sec) water_xTB.inp 0.185374E+00 OK ( 22.55 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 23.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-tddfpt-stda (81 of 274) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-md (93 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 37.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw-ic-model (92 of 274) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-1 (94 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071319 OK ( 23.93 sec) CH3-PBE0.inp -7.36936246287967 OK ( 18.93 sec) CH3-PBE0_TC.inp -7.35880126707144 OK ( 38.30 sec) CH4-HSE06.inp -8.07752172778812 OK ( 20.25 sec) CH4-HSE06_2.inp -8.07752172778812 OK ( 19.60 sec) CH4-HSE06_TC_2.inp -8.07752172778812 OK ( 25.55 sec) CH4-rsLDA.inp -8.07876568953568 OK ( 20.20 sec) CH4-PBE0.inp -8.07859057522780 OK ( 16.41 sec) CH4-PBE0_TC.inp -8.06493647354328 OK ( 27.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-wfn-fitting (79 of 274) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-mp2 (95 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886793 OK ( 68.63 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 78.41 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 42.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-2-2 (83 of 274) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-2 (96 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kp-1 c_1.inp -45.10384660417729 OK ( 41.84 sec) c_2.inp -45.68042106170540 OK ( 64.17 sec) c_3.inp -45.66762356227686 OK ( 45.43 sec) c_4.inp -45.66762356227686 OK ( 46.46 sec) c_5.inp -46.02680478900025 OK ( 28.37 sec) c_6.inp -45.65758013574268 OK ( 30.30 sec) c_gapw.inp -302.06260708591810 OK ( 47.46 sec) c_gapwxc.inp -45.66746891470731 OK ( 44.70 sec) cn_1.inp -49.27303752714566 OK ( 62.68 sec) c_dos.inp -45.65699752126646 OK ( 164.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kp-1 (61 of 274) done in 587.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nonortho (97 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 115.48 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 123.29 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 123.13 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 121.43 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 100.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-slab (63 of 274) done in 589.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-4 (98 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 2.61 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 2.71 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.25 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.25 sec) water_massive.inp -0.643671130135E+01 OK ( 1.38 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 2.39 sec) acn-3.inp - OK ( 1.25 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.36 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.28 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.29 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.27 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.49 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.82 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.32 sec) test_pair.inp -0.138093943980071 OK ( 0.15 sec) test_ub1.inp 3.217393655177664 OK ( 0.05 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 2.74 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 2.40 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 2.36 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 2.35 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.32 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.34 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.83 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.74 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.37 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 2.18 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 2.20 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 2.46 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.43 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 2.49 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 2.55 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 2.21 sec) interface.inp -0.582242994901E+00 OK ( 0.26 sec) interface-2.inp - OK ( 0.19 sec) mfi_geo.inp 0.1229559807 OK ( 2.23 sec) mfi_geo2.inp 0.0119785072 OK ( 3.77 sec) mfi_geo3.inp 0.0000039863 OK ( 5.44 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.55 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.48 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.58 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.54 sec) argon_opt_cell.inp -0.1961397869 OK ( 18.80 sec) argon_opt_cell_ks.inp -0.1951755517 OK ( 14.43 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.78 sec) Si_tersoff.inp -4.9278652447 OK ( 3.68 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.16 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.25 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.38 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.37 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-2021-03-27_11-04-33/tests/Fist/regtest-12 (86 of 274) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/SE/regtest (99 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 18.94 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 19.37 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 19.36 sec) c2h2-gpw-off.inp 0.261219 OK ( 18.68 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 19.54 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 18.75 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 18.87 sec) c2h2-gpw-restore.inp 0.261219 OK ( 19.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lvlshift (87 of 274) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-7-2 (100 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328940 OK ( 0.80 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 14.99 sec) H2O-qmmm-gauss-2.inp -16.86188849951850 OK ( 2.10 sec) H2O-qmmm-gauss-3.inp -16.83342020737121 OK ( 2.69 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 5.28 sec) H2O-qmmm-gauss-5.inp -16.86188849951850 OK ( 1.91 sec) H2O-qmmm-gauss-6.inp -16.78375982393303 OK ( 2.09 sec) H2O-qmmm-gauss-7.inp -16.89896479548538 OK ( 2.05 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 2.06 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 1.79 sec) H2O-qmmm-gauss-10.inp -16.76034008277386 OK ( 1.66 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.65 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 2.27 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 4.89 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 3.15 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 10.28 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.15 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 4.45 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 4.26 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 7.72 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 7.24 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134872 OK ( 40.86 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361094 OK ( 59.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-1 (84 of 274) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-uks-1 (101 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 5.23 sec) H2O-rks-otcg.inp 0.00810424619752 OK ( 6.33 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 6.04 sec) H2O-uks-otcg.inp 0.00708256744926 OK ( 10.37 sec) H2O-rks-diag-mulliken.inp 0.04016461164781 OK ( 5.28 sec) H2O-rks-otcg-mulliken.inp 0.04016161482700 OK ( 7.97 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 5.45 sec) H2O-uks-otcg-mulliken.inp 0.04340807276683 OK ( 8.60 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 2.37 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.78 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 3.54 sec) H2O-uks-otcg-lowdin.inp 0.03279099851347 OK ( 4.28 sec) H2O-rks-u_ramping.inp 0.04016157901938 OK ( 15.01 sec) H2O-uks-u_ramping.inp 0.04016672562359 OK ( 25.35 sec) H2O-rks-u_ramping_reset.inp 0.04016030365701 OK ( 20.25 sec) H2O-uks-u_ramping_reset.inp 0.04016518518873 OK ( 34.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-plus_u (88 of 274) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-periodic (102 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 35.51 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 30.78 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739784 OK ( 5.87 sec) Ar_spatial_dep_dielec.inp -33.08869360710991 OK ( 26.42 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 71.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-1-3 (89 of 274) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-4 (103 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 166.15 sec) Ar_2.inp -1055.79170847233740 OK ( 11.52 sec) Ar_3.inp -1055.30526447110992 OK ( 10.81 sec) Al_1_4.inp -8.27931596571901 OK ( 83.62 sec) H_sym.inp - OK ( 6.32 sec) cc1.inp -45.64761389790401 OK ( 172.74 sec) cc2.inp -46.03625569798450 OK ( 170.09 sec) C_bs.inp -11.26359819446578 OK ( 16.16 sec) C_band1.inp -45.08915810850807 OK ( 40.09 sec) C_band2.inp -45.08915810850807 OK ( 40.32 sec) C_band3.inp -45.08903830921172 OK ( 52.94 sec) ccn1.inp 12.8455 OK ( 52.97 sec) ccn2.inp 12.8456 OK ( 65.49 sec) ccn3.inp 3.7586 OK ( 27.50 sec) ccn4.inp 3.7586 OK ( 35.18 sec) cc2_lri.inp -55.63725191105078 OK ( 103.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kp-2 (39 of 274) done in 1073.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw (104 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 10.96 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825145 OK ( 7.78 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541390 OK ( 8.62 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825145 OK ( 8.72 sec) MD-1.inp -8.09070010111080 OK ( 44.98 sec) MD-2_OT.inp -8.08815690678407 OK ( 41.99 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 40.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-4 (90 of 274) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-6 (105 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 9.43 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 9.38 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 9.36 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 20.21 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 8.13 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074743 OK ( 23.63 sec) H2O-hybrid-cam-lda0.inp -76.47215215214946 OK ( 6.41 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 17.69 sec) H2O-tpssx_libxc.inp -33.88300963208589 OK ( 7.10 sec) diamond_br89_libxc_uks.inp -11.06630465114328 OK ( 101.48 sec) diamond_br89_libxc.inp -11.06581270880658 OK ( 65.50 sec) H2O-tpss_lsd.inp -34.34060245665997 OK ( 17.45 sec) H2O-old_interface.inp -76.34479499905673 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-libxc (82 of 274) done in 312.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-1 (106 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 2.35 sec) H2_pao_exp.inp -1.160920889695208 OK ( 31.20 sec) H2_pao_fock.inp -1.160920879048871 OK ( 29.09 sec) H2_pao_rotinv.inp -1.160920882476067 OK ( 8.26 sec) H2_pao_gth.inp -1.160920853944029 OK ( 17.95 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 11.68 sec) H2_pao_exp_checkgrad.inp - OK ( 4.27 sec) H2_pao_fock_checkgrad.inp - OK ( 8.03 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.20 sec) H2_pao_gth_checkgrad.inp - OK ( 16.19 sec) H2_pao_fock_checkforces.inp - OK ( 8.99 sec) H2_pao_rotinv_checkforces.inp - OK ( 8.39 sec) H2O_hybrid_ML.inp -17.187378917547321 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-1 (94 of 274) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-cdft (107 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877443 OK ( 19.96 sec) RI_MP2_H2O_MME.inp -17.054236987683783 OK ( 4.87 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834581 OK ( 26.52 sec) RI_MP2_CH3.inp -7.284101370683137 OK ( 9.72 sec) opt_basis_O_ext_init.inp -0.09704622663607 OK ( 21.58 sec) opt_basis_O_auto_gen.inp -0.09700204957174 OK ( 29.01 sec) opt_basis_O_num_func.inp -0.09706589555049 OK ( 21.32 sec) RI_MP2_CH3_auto.inp -7.283986189880402 OK ( 9.86 sec) RI_MP2_H2O_svd.inp -17.049450979835918 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-mp2 (95 of 274) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-2-2 (108 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.48 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.43 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.73 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.82 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.78 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.80 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.94 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699650 OK ( 1.06 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 1.07 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.70 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.73 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.77 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055820 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 1.14 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 1.05 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 1.08 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.95 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 1.01 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 1.13 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788053 OK ( 0.95 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.62 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 2.36 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.70 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.96 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.12 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.98 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.68 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 1.39 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.95 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 1.70 sec) UO2-2x2x2-cascade-1.inp -77.223324647984754 OK ( 4.02 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.88 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.65 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.74 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.94 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.67 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070537 OK ( 1.18 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067226 OK ( 0.60 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070466 OK ( 0.54 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853882 OK ( 2.57 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851949 OK ( 0.61 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855303 OK ( 0.67 sec) UO2-4x4x4-fixd.inp -619.588154772236408 OK ( 1.80 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.00 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 2.75 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.40 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-7-2 (100 of 274) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-1 (109 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359829 OK ( 37.95 sec) almo-md-full-x-then-scf.inp -136.986095054991694 OK ( 53.59 sec) almo-md-no-aspc.inp -136.473484272129724 OK ( 19.32 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 37.49 sec) almo-md.inp -136.622582484212415 OK ( 22.41 sec) almo-md-wannier.inp -136.473478973446618 OK ( 13.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-md (93 of 274) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-1-1 (110 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.45 sec) Ag.inp -5315.691187428906 OK ( 2.87 sec) Al.inp -242.815232497788 OK ( 1.67 sec) Am.inp -30427.792798441984 OK ( 3.82 sec) Ar.inp -526.694446799818 OK ( 1.58 sec) As.inp -2260.822276847684 OK ( 2.42 sec) At.inp -21838.167125322649 OK ( 0.47 sec) Au.inp -19017.203789897991 OK ( 0.95 sec) Ba.inp -8135.267022793057 OK ( 0.66 sec) Be.inp -12.028666750855 OK ( 0.21 sec) Bi.inp -21538.492056252533 OK ( 4.22 sec) B.inp -24.642996122822 OK ( 2.00 sec) Bk.inp -29092.102935137045 OK ( 1.69 sec) Br.inp -2573.230344502086 OK ( 0.20 sec) Ca.inp -36.624348718726 OK ( 0.14 sec) Cd.inp -4755.162250522530 OK ( 0.11 sec) Ce.inp -7580.953295739570 OK ( 0.77 sec) Cf.inp -32945.088998310428 OK ( 0.81 sec) C.inp -37.800453482379 OK ( 1.71 sec) Cl.inp -12.014421996940 OK ( 0.17 sec) Cm.inp -32145.587504855048 OK ( 0.80 sec) Co.inp -1380.064008932950 OK ( 1.48 sec) Cr.inp -1048.280115347612 OK ( 1.58 sec) Cs.inp -7783.852858866991 OK ( 2.33 sec) Cu.inp -1660.947580362262 OK ( 2.38 sec) Dy.inp -12424.359254432251 OK ( 2.23 sec) Er.inp -13365.376348109559 OK ( 1.76 sec) Es.inp -28975.418149043016 OK ( 0.11 sec) Eu.inp -11038.900942216122 OK ( 2.06 sec) Fe.inp -1269.185907354047 OK ( 0.13 sec) F.inp -24.155930244393 OK ( 0.13 sec) Fm.inp -31274.345815344750 OK ( 1.80 sec) Fr.inp -24256.533496930377 OK ( 1.90 sec) Ga.inp -141.305136524845 OK ( 0.31 sec) Gd.inp -10382.687670791551 OK ( 0.73 sec) Ge.inp -2076.605271023542 OK ( 2.66 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084744 OK ( 0.41 sec) Hg.inp -18489.969415112209 OK ( 3.26 sec) H.inp -0.457648648451 OK ( 0.07 sec) Ho.inp -12061.463640656371 OK ( 1.94 sec) I.inp -6277.337937891352 OK ( 0.08 sec) In.inp -5742.002592064509 OK ( 2.52 sec) Ir.inp -16809.392853649293 OK ( 3.03 sec) K.inp -599.894767798057 OK ( 0.08 sec) Kr.inp -1202.238539503367 OK ( 0.49 sec) La.inp -8907.178393447984 OK ( 0.65 sec) Li.inp -7.448964316275 OK ( 0.06 sec) Lr.inp -33560.761446558608 OK ( 1.11 sec) Lu.inp -13847.754838319977 OK ( 0.82 sec) Md.inp -32034.920390459029 OK ( 1.13 sec) Mg.inp -199.838235999810 OK ( 0.07 sec) Mn.inp -1148.426745992359 OK ( 1.20 sec) Mo.inp -7.280764062212 OK ( 0.23 sec) Na.inp -162.164361900050 OK ( 3.56 sec) Nb.inp -3788.706944734593 OK ( 0.67 sec) Nd.inp -9285.360557295478 OK ( 2.35 sec) Ne.inp -128.741292431383 OK ( 2.46 sec) Ni.inp -1507.584369129009 OK ( 2.14 sec) N.inp -54.324392743876 OK ( 0.46 sec) No.inp -32781.062987846977 OK ( 0.70 sec) Np.inp -26324.227023421812 OK ( 0.73 sec) O.inp -74.916452218172 OK ( 0.42 sec) Os.inp -16293.593739778908 OK ( 1.31 sec) Pa.inp -25009.637645804247 OK ( 1.30 sec) Pb.inp -19523.620036653563 OK ( 2.64 sec) Pd.inp -4937.941493761914 OK ( 2.98 sec) P.inp -341.025422074613 OK ( 4.11 sec) Pm.inp -9651.249736044909 OK ( 1.71 sec) Po.inp -20670.502303047524 OK ( 1.42 sec) Pr.inp -8895.969300207915 OK ( 0.45 sec) Pt.inp -16995.855824396447 OK ( 0.37 sec) Pu.inp -27028.459891878851 OK ( 3.06 sec) Ra.inp -14723.104398983738 OK ( 0.26 sec) Rb.inp -2936.319637163680 OK ( 1.05 sec) Re.inp -15779.783125021488 OK ( 0.89 sec) Rh.inp -4682.991529519687 OK ( 0.46 sec) Rn.inp -21819.776384259432 OK ( 2.35 sec) Ru.inp -4438.882360361493 OK ( 1.71 sec) Sb.inp -6310.230407621450 OK ( 1.40 sec) Sc.inp -758.665287388328 OK ( 1.15 sec) Se.inp -2401.120959563850 OK ( 1.90 sec) Si.inp -289.360567005379 OK ( 1.57 sec) S.inp -398.093297681922 OK ( 1.64 sec) Sm.inp -10038.122558654824 OK ( 2.81 sec) Sn.inp -6019.814831869657 OK ( 1.68 sec) Sr.inp -3129.388218546493 OK ( 1.34 sec) Ta.inp -14795.474901677375 OK ( 1.91 sec) Tb.inp -11229.649115708415 OK ( 1.10 sec) Tc.inp -4206.714144398892 OK ( 0.66 sec) Te.inp -6614.277191170418 OK ( 2.67 sec) Th.inp -24362.665311389992 OK ( 2.65 sec) Ti.inp -849.069869775764 OK ( 1.98 sec) Tl.inp -18964.980392422709 OK ( 0.96 sec) Tm.inp -12943.673231341236 OK ( 2.90 sec) U.inp -25598.130377186091 OK ( 2.93 sec) V.inp -941.660675122607 OK ( 0.49 sec) W.inp -15283.018032218462 OK ( 1.85 sec) Xe.inp -5307.534782330818 OK ( 0.64 sec) Yb.inp -13395.794054369193 OK ( 0.94 sec) Y.inp -3333.557345854184 OK ( 0.77 sec) Zn.inp -1699.535304184784 OK ( 0.26 sec) Zr.inp -3536.662607697583 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-1 (91 of 274) done in 242.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-4 (111 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.30 sec) mol.inp -0.713831957463E+02 OK ( 39.66 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.55 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.55 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.14 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.14 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.40 sec) water_3_fdbg_inv.inp -352.12828908277055 OK ( 3.28 sec) water_3_full.inp -12.8190719912 OK ( 1.80 sec) water_3_full_num.inp -12.8190719693 OK ( 2.07 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.80 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.59 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.89 sec) zwitt.inp -0.336338875788E+02 OK ( 9.07 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 13.60 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 13.50 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 15.27 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 19.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/SE/regtest (99 of 274) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kind (112 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 75.33 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 76.55 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 73.69 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780316 OK ( 75.44 sec) si8_lsd_broy_stm.inp -30.92831595126396 OK ( 17.03 sec) si8_lsd_broy_wc_ene.inp 1440.4655687909 OK ( 14.48 sec) si8_lsd_broy_wc.inp 2032.3788465361 OK ( 14.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-6-2 (85 of 274) done in 355.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-polar (113 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-4 CO.inp -111.98853660284720 OK ( 2.50 sec) CO_xastpxfh.inp -92.34078808083949 OK ( 7.78 sec) CO_xastpxfh_locall.inp -92.76703520816140 OK ( 9.93 sec) CO_xastpxfh_150Ry.inp -92.84739365620378 OK ( 9.98 sec) CO_xastpxfh_pdos.inp -92.34078808083949 OK ( 9.40 sec) H2O_gpw.inp -17.10774257570866 OK ( 8.36 sec) Ne-BP.inp -128.04346037104051 OK ( 7.58 sec) H2O_gpw_full_gapw.inp -17.10774257570915 OK ( 8.43 sec) H2O_Onopaw.inp -17.10774257570866 OK ( 9.18 sec) H2O_allnopaw.inp -16.14000416640719 OK ( 42.91 sec) H2O_Hnopaw_pp.inp -14.67461500144385 OK ( 1.22 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.75 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.81 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.94 sec) H2O_Onopaw_gop.inp -17.10699808931150 OK ( 7.60 sec) Fe.inp -1169.32261586004188 OK ( 1.73 sec) H2O_constant_extpot_GAPW.inp -17.15693243216038 OK ( 7.90 sec) H2O_uniform_efield_GAPW.inp -17.15696477358599 OK ( 10.38 sec) O2_xas_beta_spin.inp -20.79715367779681 OK ( 15.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-4 (98 of 274) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-5 (114 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 3.74 sec) CH4-PBE0_TC.inp -7.94392207394977 OK ( 13.65 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 15.29 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 20.71 sec) CH4-PBE0_TC_LRC.inp -7.96099821193429 OK ( 18.00 sec) farming-1.inp - OK ( 28.32 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853432 OK ( 2.65 sec) Ne-periodic-shortrange.inp -772.98184640120985 OK ( 24.51 sec) wB97X-V.inp -1.11098988553847 OK ( 8.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-4 (103 of 274) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-1 (115 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 5.58 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.12 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 5.60 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.52 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 4.54 sec) no-gapw-1.inp 0.239535E+04 OK ( 12.29 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.44 sec) no-gapw-3.inp 0.135134E+05 OK ( 6.74 sec) no-gapw-4.inp 0.329471E+03 OK ( 10.74 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.46 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 5.95 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 5.82 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 11.98 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 12.38 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.45 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.62 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.47 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.45 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 3.52 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.20 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 6.20 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-6 (105 of 274) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-2 (116 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 16.20 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 16.95 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 15.59 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 6.69 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 17.61 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 17.54 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 17.78 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 17.48 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 15.87 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 16.50 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 16.75 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 17.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-uks-1 (101 of 274) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-1 (117 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 7.04 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 7.13 sec) H2O-coul-0.inp -76.02314790926962 OK ( 4.77 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 8.66 sec) CH3-trunc-auto.inp -39.13005530524276 OK ( 7.62 sec) CH3-trunc-1.inp -39.36116309744195 OK ( 11.18 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 19.75 sec) CH3-coul-0.inp -39.39910229689100 OK ( 9.73 sec) h2o-respa.inp -76.02310918725256 OK ( 56.45 sec) h2o-respa_restart.inp -76.02267217093636 OK ( 38.86 sec) H2O-id-auto.inp -88.00800458675093 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-periodic (102 of 274) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-4 (118 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942792 OK ( 5.93 sec) HeH-water-cdft-state-1.inp - OK ( 29.17 sec) HeH-water-cdft-state-2.inp - OK ( 20.41 sec) HeH-water-mixed-cdft-1.inp 0.318940758389 OK ( 8.56 sec) HeH-water-mixed-cdft-2.inp 0.318940758389 OK ( 12.36 sec) HeH-water-mixed-cdft-3.inp -2.564762048140096 OK ( 21.23 sec) HeH-water-mixed-cdft-4.inp -2.564762048193284 OK ( 31.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-cdft (107 of 274) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-4 (119 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-1 H2O.inp -17.13993294347304 OK ( 3.81 sec) H2O-print.inp -17.13993294347304 OK ( 8.59 sec) H2O-OT-1.inp -17.13993288711867 OK ( 4.03 sec) H2O-OT-2.inp -17.13993271169238 OK ( 3.78 sec) H2O-OT-3.inp -17.14010565296116 OK ( 12.25 sec) H2O-OT-4.inp -17.13983663796177 OK ( 2.05 sec) H2O-OT-5.inp -17.14028120016572 OK ( 1.19 sec) H2O-OT-6.inp -17.14023441038941 OK ( 6.14 sec) H2-1.inp -0.81434928939889 OK ( 4.07 sec) H2-2.inp -0.80551808334122 OK ( 2.84 sec) H2-3.inp -0.81893458480540 OK ( 3.89 sec) Ar-14.inp -20.95260103651542 OK ( 0.73 sec) Ar-15.inp -20.94915328744441 OK ( 0.99 sec) Ar-16.inp -20.95260103651542 OK ( 0.70 sec) Ar-17.inp -20.94915310647809 OK ( 0.90 sec) Ar-18.inp -20.95260103651542 OK ( 0.80 sec) Ar-19.inp -20.94915329488926 OK ( 1.09 sec) Ar-20.inp -20.95260103651542 OK ( 0.80 sec) Ar-21.inp -20.94915329581158 OK ( 0.91 sec) H2O-7.inp -16.61131960956055 OK ( 0.90 sec) H2O-8.inp -16.81098263922691 OK ( 3.94 sec) H2O-9.inp -16.81101028393628 OK ( 2.48 sec) H2O-10.inp -16.81101154661028 OK ( 2.84 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 6.90 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 5.38 sec) H2O-OT-ASPC-3.inp -17.13994199189047 OK ( 7.62 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 7.13 sec) H2O-OT-ASPC-5.inp -17.13993068768172 OK ( 3.99 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 3.40 sec) H2O-bs_input.inp -17.13993294347304 OK ( 3.50 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 7.05 sec) H2O-broyden-2.inp -17.16049547937292 OK ( 6.95 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 5.42 sec) H2O-magnetic.inp 0.00000000 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-1 (106 of 274) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-3 (120 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nonortho graphite.inp -0.195249325171E+02 OK ( 4.49 sec) graphite2.inp -0.197272966908E+02 OK ( 5.48 sec) graphite3.inp -0.195249325171E+02 OK ( 4.52 sec) graphite-stm.inp - OK ( 55.11 sec) graphite-lumo.inp -15.517030 OK ( 11.23 sec) graph_b111.inp 2.15956187930E+01 OK ( 88.47 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 101.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nonortho (97 of 274) done in 279.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sccs-2 (121 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725417532 OK ( 16.11 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 19.83 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 35.48 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 35.17 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467314 OK ( 4.46 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 4.47 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 10.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-1-1 (110 of 274) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-3 (122 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258815 OK ( 6.67 sec) ZrF2-PM6.inp -986.05934590955565 OK ( 2.21 sec) Hg_cat.inp -17.60873200000000 OK ( 0.37 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.08 sec) Fe2.inp -841.18110698087821 OK ( 0.68 sec) FeC.inp -545.05816363206441 OK ( 0.61 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.75 sec) FeH_7cat.inp -144.32569270051386 OK ( 0.52 sec) FeH_8cat.inp -46.77363824958223 OK ( 0.49 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.08 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 5.59 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258815 OK ( 6.45 sec) CH3Cl2.inp -675.24590158166950 OK ( 2.92 sec) c2h5cl.inp -567.95662868872853 OK ( 30.39 sec) sio2.inp -655.26147156432000 OK ( 9.81 sec) stp1.inp -1789.84713338782581 OK ( 0.44 sec) stp2.inp -1866.80999960500708 OK ( 0.61 sec) stp3.inp -1830.57737362865873 OK ( 0.67 sec) stp4.inp -1855.59205973407916 OK ( 0.56 sec) stp6.inp -1789.84713338782581 OK ( 0.45 sec) scan_zn_1w_cp2k.inp -282.31129947389303 OK ( 5.68 sec) zn_1w_debug.inp -329.29454943690774 OK ( 28.23 sec) H2O-32.inp -10178.11028409520804 OK ( 11.01 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.74 sec) 2h2o_disp1.inp -649.05174548613297 OK ( 0.30 sec) 2h2o_disp2.inp -649.05174548613297 OK ( 0.34 sec) 2h2o_disp3.inp -649.14047694570934 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-2-2 (108 of 274) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hole-funct (123 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005872 OK ( 16.87 sec) H2_dist_0.9_pao.inp -1.153696829899643 OK ( 18.25 sec) H2_dist_1.2_pao.inp -1.105593015895878 OK ( 15.45 sec) H2_dist_0.9_GP.inp -1.153605590903958 OK ( 1.58 sec) H2_dist_0.9_NN.inp -1.153602373733621 OK ( 4.51 sec) H2_dist_0.9_LAZY.inp -1.153510619356016 OK ( 1.50 sec) H2_GP_pot_checkforces.inp - OK ( 11.02 sec) H2_GP_overlap_checkforces.inp - OK ( 9.74 sec) H2_GP_r12_checkforces.inp - OK ( 11.09 sec) H2_LAZY_checkforces.inp - OK ( 11.09 sec) H2_NN_r12_checkforces.inp - OK ( 13.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-4 (111 of 274) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/MC/regtest (124 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702958 OK ( 27.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sccs-2 (121 of 274) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-2 (125 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kind ch2o_1.inp -22.56644338703086 OK ( 1.86 sec) ch2o_2.inp -22.56644338703086 OK ( 1.95 sec) ch2o_3.inp -59.93603129436716 OK ( 1.78 sec) ch2o_4.inp -59.93603129436716 OK ( 1.69 sec) ch2o_5.inp -22.56644338703086 OK ( 1.81 sec) ch2o_6.inp -59.93603129436716 OK ( 1.84 sec) ch2o_7.inp -22.56644338703086 OK ( 1.87 sec) ch2o_8.inp -22.56644338703086 OK ( 1.74 sec) ch2o_9.inp -22.56644338703086 OK ( 1.58 sec) H2_upf.inp -1.13501865920230 OK ( 18.66 sec) H2O_upf.inp -17.11484023961901 OK ( 31.01 sec) CH2O_upf.inp -22.74204053309919 OK ( 42.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-kind (112 of 274) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-bs (126 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414046 OK ( 1.97 sec) H2O-gapw-all.inp -75.88129901177523 OK ( 2.47 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.86 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.95 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.01 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 4.56 sec) H2S-gapw.inp -11.26886317831775 OK ( 1.97 sec) HF_gapw_all_LB.inp -98.78814781392668 OK ( 2.10 sec) OF_gapw_all_lsd_LB.inp -174.10093734884174 OK ( 5.03 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.05 sec) He2-all.inp -5.00398521082518 OK ( 1.73 sec) He2-all-md.inp -5.02915069982160 OK ( 10.57 sec) H2O-gapw-gth-pvh.inp -17.16034506414046 OK ( 2.05 sec) H2O-gapw-all_noortho.inp -75.88145710711738 OK ( 6.23 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.09 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.84 sec) Be_GAPW.inp -14.78558413889618 OK ( 1.47 sec) Na_atom.inp -154.80563563670918 OK ( 12.01 sec) h2o_dist.inp -17.10541211310301 OK ( 4.64 sec) H2S-gapw-gop.inp -11.25667348799495 OK ( 6.16 sec) H2S-gapw-ot.inp -11.03318649928657 OK ( 2.32 sec) H2S-gapw-gop-ot.inp -11.25777225805316 OK ( 6.58 sec) xrd.inp - OK ( 3.33 sec) HF_gapw_TPSS.inp -100.48684877597375 OK ( 131.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw (104 of 274) done in 239.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-filtermat (127 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 1.31 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 27.32 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 11.22 sec) H2O_md_polar.inp 0.635317998131 OK ( 66.12 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.35 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.44 sec) h2o_LRraman_LRI.inp 0.004262343840 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-polar (113 of 274) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-4 (128 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276399 OK ( 15.52 sec) CH3_GPW.inp -7.299545357478564 OK ( 26.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-3 (120 of 274) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-7 (129 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 30.74 sec) JAC_us.inp -0.123302841454E+03 OK ( 30.42 sec) JAC_gen.inp -0.125331681881E+03 OK ( 29.34 sec) arginine.inp 0.109450724370E+00 OK ( 0.63 sec) arginine0.inp 0.115267385339E+00 OK ( 0.53 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.44 sec) water_reord.inp 0.183700943310E-02 OK ( 2.22 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.74 sec) liquid.inp -0.857747949868E+02 OK ( 2.95 sec) wat125.inp -0.201482786158E+01 OK ( 1.02 sec) wat125_Tanneal.inp 125.766658 OK ( 0.96 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.94 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.30 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.20 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.19 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 1.14 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 2.12 sec) acn-2.inp - OK ( 1.34 sec) H2OFe-5_75-2.inp - OK ( 1.09 sec) I3.inp 0.130398739829E+02 OK ( 0.36 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-5 (114 of 274) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-pol (130 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 6.58 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 5.88 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 7.68 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 6.66 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 7.01 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.56 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 6.99 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 6.66 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 7.18 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 6.85 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 6.73 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 7.05 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.15 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 7.16 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 25.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-1 (115 of 274) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-6 (131 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567497 OK ( 12.05 sec) almo-no-deloc.inp -137.557304847844136 OK ( 10.29 sec) s-almo-no-deloc.inp -376.100830281438391 OK ( 36.92 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340211 OK ( 39.40 sec) FH-chain.inp -98.108319996508897 OK ( 10.63 sec) ion-pair.inp -115.006279639494792 OK ( 99.37 sec) LiF.inp -127.539319485671584 OK ( 48.86 sec) zero-electron-frag.inp -98.728605260076506 OK ( 18.28 sec) matrix-iterate.inp -127.379124535159860 OK ( 58.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-2 (96 of 274) done in 344.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-1-2 (132 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167799 OK ( 1.00 sec) N3-2.inp -29.65932125326034 OK ( 4.92 sec) N3-3.inp -29.49104040641624 OK ( 5.55 sec) N3-4.inp -29.21393266858949 OK ( 5.14 sec) N3-5.inp -29.50636857433474 OK ( 10.02 sec) N3-6.inp -29.47155900748972 OK ( 5.71 sec) N3-7.inp -29.34245996480382 OK ( 6.45 sec) N3-8.inp -27.49588880552227 OK ( 4.40 sec) N3-9.inp -29.51855565767343 OK ( 3.80 sec) N3-10.inp -29.76885496566666 OK ( 2.95 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 1.38 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 1.79 sec) H-1.inp -0.48747822927140 OK ( 0.81 sec) H-2.inp -0.48747588716604 OK ( 0.71 sec) H2O-1.inp -15.42239209735920 OK ( 0.76 sec) H2O.inp -17.16150637179435 OK ( 3.50 sec) H2O-dist-1.inp -34.28553811389267 OK ( 1.64 sec) H2O-dist-2.inp -34.28553811389267 OK ( 1.54 sec) H2O-dist-3.inp -34.28553811389268 OK ( 1.61 sec) H2O-dist-4.inp -34.28553811389266 OK ( 1.52 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.64 sec) H2_trip.inp -0.71619563505473 OK ( 1.46 sec) C-sic-1.inp -5.25260234791277 OK ( 3.72 sec) C-sic-2.inp -5.28420620593517 OK ( 2.52 sec) C_ot.inp -5.33746454516257 OK ( 1.32 sec) C_fermi.inp -5.34109284627951 OK ( 1.16 sec) Al_fermi.inp -8.17296838715154 OK ( 9.30 sec) H2O-plan-2.inp - OK ( 3.68 sec) H2O-plan-3.inp - OK ( 4.09 sec) H2O-broy.inp -15.92280592863547 OK ( 1.40 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-2 (116 of 274) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-2-1 (133 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851031 OK ( 9.20 sec) almo-guess.inp -137.653042892989561 OK ( 23.06 sec) almo-scf.inp -137.652214083398292 OK ( 24.12 sec) almo-d.inp -85.963944793049805 OK ( 35.58 sec) almo-fullx.inp -137.653899517159942 OK ( 12.05 sec) almo-fullx-then-scf.inp -137.653043387279268 OK ( 18.15 sec) almo-then-wannier.inp -137.653091045566271 OK ( 11.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-1 (117 of 274) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-vdw-corr-2 (134 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-1 CO.inp -110.24233125201482 OK ( 1.32 sec) CO_xastphh.inp -100.25171072116645 OK ( 2.73 sec) CO_xastphh_r.inp -90.51322995242344 OK ( 5.73 sec) CO_xastpfh.inp -79.09997117400212 OK ( 7.86 sec) CH3SH_xastpfh_overlap.inp -430.51912534155144 OK ( 51.95 sec) CH3SH_xastpfh_list.inp -430.51907934798248 OK ( 15.01 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 20.33 sec) c8_pmix_gapw_all_xashh.inp -297.77088288780641 OK ( 15.46 sec) c8_broy_gapw_all.inp -303.76231051465862 OK ( 4.50 sec) c8_broy_gapw_all_xashh.inp -296.95066303782539 OK ( 37.82 sec) CO_xastpfh_gsot.inp -79.09997113686526 OK ( 9.88 sec) CO_xastpflex.inp -104.77564814878676 OK ( 33.62 sec) CO_xastpflex_c0.3l0.7.inp -96.35024321267704 OK ( 4.82 sec) CO_xastpflex_c0.3.inp -96.24333752598437 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-1 (109 of 274) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sparsity (135 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 11.24 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832578 OK ( 11.68 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 2.81 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 2.28 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.87 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730192 OK ( 4.36 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.87 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835305 OK ( 10.14 sec) CH_GV09_1.0.inp -4.43307760725299 OK ( 16.53 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 21.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hole-funct (123 of 274) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-2 (136 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.86 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 15.01 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 6.39 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 3.68 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 2.43 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 6.16 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 5.23 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 14.53 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 9.84 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.24 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.60 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 4.52 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036253 OK ( 3.16 sec) multipole_ch_qu.dbg_st.inp 0.000000051385 OK ( 2.85 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.63 sec) multipole_dip_qu.dbg_st.inp 0.000000032576 OK ( 3.56 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 4.10 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 6.57 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.24 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.23 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.58 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.53 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.87 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 3.08 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.48 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 4.11 sec) water_atprop_pme.inp 0.375555760820E-02 OK ( 11.29 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-4 (118 of 274) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-double-hybrid-2 (137 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668829877 OK ( 15.07 sec) Al2O3.inp -202.455703790501275 OK ( 9.43 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.95 sec) Co_complex.inp -134.129933982246257 OK ( 3.72 sec) N3_rp_md.inp -270.165560049583178 OK ( 28.92 sec) N3_dp_md.inp -270.165693708854178 OK ( 29.18 sec) N3_rp_dp_md.inp -270.165612978418778 OK ( 28.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-4 (119 of 274) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest (138 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508768 OK ( 12.31 sec) H2O_DSD-BLYP.inp -76.311305833143123 OK ( 12.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-double-hybrid-2 (137 of 274) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-1 (139 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.10 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 6.77 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 5.82 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 16.02 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.15 sec) c2h2_list-1.inp 0.287924E+03 OK ( 9.02 sec) no_list-1.inp 0.105739E+04 OK ( 12.31 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 11.27 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 16.31 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 7.25 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.23 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 5.65 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 16.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-4 (128 of 274) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-dm (140 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 7.05 sec) MC_QS_restart.inp -51.34909000 OK ( 8.97 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.08 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.14 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.52 sec) canonical.inp 0.55333815 OK ( 0.29 sec) canonical_bias.inp 0.38566238 OK ( 1.01 sec) virial.inp -.723498E+03 OK ( 1.36 sec) hmc.inp -2.49775342 OK ( 30.00 sec) MC_QS_cluster.inp -123.50714373283503 OK ( 73.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/MC/regtest (124 of 274) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-md-extrap (141 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 18.04 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672460 OK ( 20.75 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 21.55 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 3.91 sec) Ar_neumann.inp -21.07453252008566 OK ( 36.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-1-2 (132 of 274) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-double-hybrid-3 (142 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.05 sec) O2.inp -23.350344185743406 OK ( 5.86 sec) H2O-3.inp -23.374149178307540 OK ( 19.08 sec) N3-rp_colvar.inp -270.215634431174408 OK ( 23.88 sec) Periclase.inp -44.998481897028796 OK ( 7.23 sec) Periclase_2.inp -42.823082254779138 OK ( 16.91 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 7.29 sec) LM-KSDO.inp -5270.28169316257481 OK ( 12.36 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 19.11 sec) SiO2.inp -2190.75485590166045 OK ( 21.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-2 (125 of 274) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-2-3 (143 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587664 OK ( 3.13 sec) Ar-ref-2.inp -42.09263109461521 OK ( 3.66 sec) Ar-ref-3.inp -42.11488990470014 OK ( 15.21 sec) Ar-ref-4.inp -42.28547136845752 OK ( 19.84 sec) Ar-ref-5.inp -42.11488990470018 OK ( 7.55 sec) Ar-ref-6.inp -42.28547136845754 OK ( 8.48 sec) Ar-ref-7.inp -42.28547136845754 OK ( 8.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sparsity (135 of 274) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-2-2 (144 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.16 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 2.50 sec) JAC_distr.inp -0.123353543684E+03 OK ( 33.02 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.72 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.23 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 5.20 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 1.00 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 5.71 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.82 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.43 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.26 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.56 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.51 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.47 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 2.23 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 2.28 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 2.14 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 2.34 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 2.19 sec) cubane_15.inp 0.1143720633 OK ( 1.08 sec) cubane_0.inp 0.1143720633 OK ( 1.30 sec) cf_genpot_debug.inp - OK ( 0.54 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 4.10 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 2.38 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.10 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.18 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.14 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.16 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.00 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.04 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.95 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 1.07 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-6 (131 of 274) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-epr-1 (145 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641308911 OK ( 31.21 sec) Si_bulk8-2.inp -31.297821641308911 OK ( 29.91 sec) Si_bulk8-3.inp -31.297821641313913 OK ( 30.24 sec) Si_bulk8-4.inp -31.297821641301628 OK ( 30.61 sec) Si_bulk8-5.inp -31.297821643324017 OK ( 31.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-filtermat (127 of 274) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-4 (146 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.17 sec) c2h4.inp -311.78373390456750 OK ( 0.14 sec) ch2o.inp -475.58698781898659 OK ( 0.24 sec) ch4.inp -180.05471494670985 OK ( 0.17 sec) ch4-restart.inp -180.05471494670979 OK ( 0.06 sec) h2o.inp -348.56201315272000 OK ( 0.54 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.88 sec) h2op.inp -325.35457974557687 OK ( 0.29 sec) hcn.inp -346.49686119222849 OK ( 0.14 sec) hf.inp -499.98506659307884 OK ( 0.64 sec) nh4.inp -256.98965446201572 OK ( 0.31 sec) st.inp -2068.33296097918856 OK ( 1.58 sec) ch4-ot.inp -180.05385433112983 OK ( 0.74 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 14.06 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.89 sec) NO2-ROKS.inp -746.41195758854087 OK ( 0.74 sec) hf_z.inp -499.28113628477752 OK ( 0.74 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 ( 0.52 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.52 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.48 sec) md.inp -233.396761017515018 OK ( 6.13 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 1.02 sec) hcl.inp -279.22122951626670 OK ( 10.75 sec) hcl_ot.inp -279.22471953356666 OK ( 30.76 sec) hcl_z.inp -279.21403016786428 OK ( 10.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-2-1 (133 of 274) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-3 (147 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833899012 OK ( 34.12 sec) cu2cl6_m3_std.inp -169.43148332926444 OK ( 34.18 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851677 OK ( 34.04 sec) cu2cl6_m3_clp6cud9.inp -183.76051965973011 OK ( 34.60 sec) o2.inp -31.67129696553555 OK ( 27.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-bs (126 of 274) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-3 (148 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400316 OK ( 15.02 sec) si8_broy_kry.inp -31.06534449796106 OK ( 22.62 sec) si8_broy_kry_r.inp -31.06537126808033 OK ( 51.60 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 11.12 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 12.89 sec) si8_broy_lsd.inp -31.14863007679918 OK ( 23.99 sec) md-01.inp -0.116386167897E+01 OK ( 18.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-7 (129 of 274) done in 164.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287968 OK ( 13.73 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 16.20 sec) CH3-BP-CAUCHY.inp -7.36936246287967 OK ( 14.81 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 16.63 sec) CH4-BP-MO_DIAG.inp -8.07859057522780 OK ( 8.17 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522780 OK ( 8.95 sec) CH4-BP-NONE.inp -8.07630758920468 OK ( 8.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-2 (136 of 274) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-excl-R (149 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-3 (150 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320622 OK ( 11.92 sec) CH3_B2PLYP_allelec.inp -39.834792818663495 OK ( 31.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-double-hybrid-3 (142 of 274) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-excl-G (151 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 4.67 sec) dftd3_t5.inp -0.00012095226817 OK ( 4.45 sec) dftd3_t6.inp -84.2986351038 OK ( 8.95 sec) dftd3_t7.inp -84.2986244998 OK ( 8.28 sec) dftd3_t8.inp -0.00115782786021 OK ( 13.33 sec) dftd3_t9.inp -0.00115772641844 OK ( 4.71 sec) dftd3_t10.inp -0.00117296325816 OK ( 4.84 sec) dftd3_t11.inp -84.2986400085 OK ( 9.33 sec) dftd3_t12.inp -0.00117296325816 OK ( 4.72 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.21 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.27 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.26 sec) argon-vdW-DF1.inp -85.04054534692071 OK ( 3.74 sec) argon-vdW-DF2.inp -85.20254545254815 OK ( 3.68 sec) argon-vdW-DF-cx.inp -84.54205188165716 OK ( 3.76 sec) argon-vdW-DF1-C09.inp -84.50117957603223 OK ( 3.33 sec) argon-vdW-DF-optB88.inp -84.83650261177324 OK ( 7.15 sec) argon-vdW-DF-optPBE.inp -84.83934531955799 OK ( 7.59 sec) argon-vdW-DF2-b86r.inp -84.62927314675831 OK ( 3.27 sec) argon-vdW-DF-cx0p.inp -42.30332492815187 OK ( 16.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-vdw-corr-2 (134 of 274) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-2 (152 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.17 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 37.71 sec) deca_cg.inp -0.710872118265618 OK ( 0.69 sec) deca_sc.inp -0.252779471272457 OK ( 1.42 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.12 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.20 sec) nacl_cg.inp -160.303854183954797 OK ( 4.57 sec) nacl_sc.inp -160.303854183864075 OK ( 8.26 sec) quartz_cg.inp 0.110910625643E+02 OK ( 54.79 sec) quartz_sc.inp 0.110910625668E+02 OK ( 55.80 sec) flibe.inp -0.117512040363E+01 OK ( 0.33 sec) fli_small1.inp 1.310083443876858 OK ( 0.07 sec) fli_small2.inp -0.280532103030175 OK ( 0.08 sec) fli_small3.inp -0.204261021617205 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-pol (130 of 274) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lrigpw (153 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.11 sec) c2h4.inp -311.78373390456750 OK ( 0.17 sec) ch2o.inp -475.58698781898715 OK ( 0.26 sec) ch4.inp -180.05471494670985 OK ( 0.14 sec) ch4-restart.inp -180.05471494670979 OK ( 0.10 sec) h2o.inp -348.56201315272006 OK ( 0.57 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.86 sec) h2op.inp -325.35457974557687 OK ( 0.27 sec) hcn.inp -346.49686119222849 OK ( 0.14 sec) hf.inp -499.98506659307844 OK ( 0.62 sec) nh4.inp -256.98965446201572 OK ( 0.30 sec) st.inp -2068.33296095148626 OK ( 1.74 sec) ch4-ot.inp -180.05385433112983 OK ( 0.75 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 14.17 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509670 OK ( 0.85 sec) NO2-ROKS.inp -746.41195754911928 OK ( 0.83 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.17 sec) h2op_2.inp -329.25843417146251 OK ( 2.23 sec) h2po4.inp -2630.34613337044766 OK ( 8.74 sec) geom.inp -5484.98115383714230 OK ( 13.74 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.59 sec) ch2o_pm6.inp -440.23051289700845 OK ( 0.51 sec) hcn_pm6.inp -314.52868313880981 OK ( 0.47 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.88 sec) hcl.inp -277.98253318495534 OK ( 0.24 sec) brcl.inp -421.70439235613446 OK ( 0.33 sec) sih_x.inp -96.26092844300446 OK ( 0.26 sec) sih_y.inp -96.26092844300439 OK ( 0.28 sec) tio.inp -349.24954119989445 OK ( 0.28 sec) tio_noheader.inp -349.24954119989445 OK ( 0.27 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.14 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.14 sec) h2o_gks.inp -312.50238362395925 OK ( 0.15 sec) h2o_gks_p.inp -312.50255232278670 OK ( 3.43 sec) h2o_gks_e.inp -312.28506268668946 OK ( 3.02 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 1.51 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 1.45 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 1.59 sec) dimer_atprop.inp -697.08211512091032 OK ( 2.68 sec) h2o_vib.inp 1922.908914 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest (138 of 274) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lrigpw-2 (154 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.99 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.22 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.80 sec) H2_curvy-1.inp -27.808687287777055 OK ( 5.92 sec) H2_curvy-2.inp -27.808687287777055 OK ( 15.37 sec) H2_curvy-3.inp -27.808687287777055 OK ( 5.93 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 3.23 sec) H2O-ewindow-01.inp -17.178459065026136 OK ( 15.24 sec) H2O-dft-ecube.inp -51.496123149381411 OK ( 11.69 sec) H2O-dipole.inp 0.48621123 OK ( 8.83 sec) H2O-restart-write.inp -51.496123149381411 OK ( 7.99 sec) H2O-restart-read.inp -51.496123418414143 OK ( 3.73 sec) H2O-restart-read-curvy.inp -51.496124073690815 OK ( 4.81 sec) H2O-curvy-prop.inp -17.163926787927810 OK ( 9.81 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 1.06 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 1.04 sec) ch4_DIIS-TRS4.inp -7.995026750654219 OK ( 2.11 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 3.70 sec) C_TRS4.inp -5.308659686451720 OK ( 106.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-3 (122 of 274) done in 230.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-3 (155 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523570 OK ( 15.92 sec) CH3-BP-NONE_DM.inp -7.36784986947962 OK ( 14.39 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 16.32 sec) CH4-BP-NONE_DM.inp -8.07630758920486 OK ( 9.10 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 10.13 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825145 OK ( 7.80 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 10.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-dm (140 of 274) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-3 (156 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041124 OK ( 3.75 sec) H2-big-2.inp -27.808422055528233 OK ( 3.77 sec) H2-big-3.inp -27.808586398678823 OK ( 4.01 sec) H2-big-4.inp -27.808505168773852 OK ( 3.88 sec) H2-big-5.inp -18.233645147453629 OK ( 1.62 sec) H2-big-6.inp -18.233645147453629 OK ( 1.44 sec) H2-big-7.inp -27.808422055041120 OK ( 6.72 sec) H2-big-8.inp -27.808422055041117 OK ( 6.87 sec) H2-big-9.inp -27.808395635731458 OK ( 3.64 sec) H2-big-10.inp -27.861569056188415 OK ( 16.34 sec) H2-big-11.inp -27.861589379334688 OK ( 30.67 sec) H2-big-12.inp -27.808422055041120 OK ( 3.65 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 3.82 sec) H2-big-nimages.inp -27.808422055041135 OK ( 4.11 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.84 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 3.08 sec) H2O-32-dftb-ls-3.inp -65.156508566365289 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-1 (139 of 274) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw-cubic (157 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 3.71 sec) extrap-2.inp -34.29743946996331 OK ( 4.33 sec) extrap-3.inp -34.29743946992826 OK ( 3.94 sec) extrap-4.inp -23.96815293124331 OK ( 4.12 sec) extrap-5.inp -34.29743946992825 OK ( 4.02 sec) extrap-6.inp -34.29743970376204 OK ( 3.55 sec) extrap-7.inp -24.76638357918691 OK ( 3.80 sec) extrap-8.inp -34.29743792263584 OK ( 3.18 sec) extrap-9.inp -34.29743942804507 OK ( 4.46 sec) extrap-10.inp -34.29743946992825 OK ( 3.95 sec) extrap-1-far.inp -34.03789069166127 OK ( 3.49 sec) extrap-2-far.inp -34.03789067208658 OK ( 2.97 sec) extrap-3-far.inp -34.03789067213825 OK ( 3.55 sec) extrap-4-far.inp -34.03789067214962 OK ( 3.56 sec) extrap-5-far.inp -34.03789067213825 OK ( 3.42 sec) extrap-6-far.inp -34.03789055570319 OK ( 3.41 sec) extrap-7-far.inp -34.03789064672532 OK ( 3.77 sec) extrap-8-far.inp -34.03789067213740 OK ( 3.41 sec) extrap-9-far.inp -34.03789088339506 OK ( 4.67 sec) extrap-10-far.inp -34.03789067213825 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-md-extrap (141 of 274) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-double-hybrid-1 (158 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134669 OK ( 68.70 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041626 OK ( 27.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ps-implicit-2-3 (143 of 274) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-4 (159 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.66 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.50 sec) nh3-meta-ref.inp - OK ( 0.57 sec) nh3-meta-ref2.inp - OK ( 0.22 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.43 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.48 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.50 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.49 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.43 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.45 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.66 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.15 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.46 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.48 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.53 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.56 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.15 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.55 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.51 sec) loop.inp -0.110975214201E+01 OK ( 0.80 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.40 sec) cyhex.inp 0.334467445119E-01 OK ( 0.43 sec) cycbut.inp 0.146699955633E+00 OK ( 0.39 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.20 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.21 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.18 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.19 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.25 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.34 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.23 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.79 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.50 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.98 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.50 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.46 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.42 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.42 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.34 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.32 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.31 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.41 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.58 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.50 sec) nh3-meta-walks_2r.inp 0.146633526503E-01 OK ( 1.29 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.32 sec) lewis.inp -25.423499443424973 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-4 (146 of 274) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-3 (160 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.26 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.56 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.33 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.86 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.29 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.53 sec) al2o3.inp -0.281494799779E+03 OK ( 1.32 sec) al2o3-res.inp -0.281518554272E+03 OK ( 4.51 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.65 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.79 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.92 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 1.08 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.43 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.43 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.46 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.67 sec) NaCl.inp -0.754271873807E+02 OK ( 1.08 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.87 sec) water_2_TS.inp -0.0007023080 OK ( 7.28 sec) water_2_TS_CG.inp -0.0034700359 OK ( 16.85 sec) argon.inp -0.0001787063 OK ( 2.57 sec) 2d_pot.inp -0.3565466437 OK ( 0.09 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.85 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.80 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.12 sec) agpt.inp -0.292077327941E+01 OK ( 1.38 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.23 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.07 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-3 (147 of 274) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-6-4 (161 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 10.88 sec) H2O-meta.inp -17.16168353866058 OK ( 11.03 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 4.67 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 2.73 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 6.90 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 6.71 sec) H2O-tpss.inp -34.47564039700950 OK ( 5.56 sec) H2O-tpss_new.inp -34.47564039700950 OK ( 5.03 sec) farming.inp - OK ( 8.74 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 11.95 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 6.53 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 6.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-2-2 (144 of 274) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/LIBTEST (162 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.25 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 ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.20 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.25 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 ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-excl-R (149 of 274) done in 75.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223351 OK ( 12.37 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 7.32 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 7.46 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702455 OK ( 15.20 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245471319 OK ( 4.67 sec) Li-hybrid-MCY3.inp -7.46323602712938 OK ( 18.35 sec) Ne-hybrid-MCY3.inp -128.86159937468696 OK ( 7.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-3 (148 of 274) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/LIBTEST/libvori (163 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/LIBTEST/libbqb (164 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346205846921 OK ( 17.63 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 10.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-double-hybrid-1 (158 of 274) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-5-vib (165 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.22 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.22 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.24 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.21 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.22 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 ( 0.22 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.23 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-excl-G (151 of 274) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-stress (166 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137044 OK ( 2.35 sec) C4H10-qmmm-gauss-1.inp -27.99615935897712 OK ( 1.38 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 2.00 sec) C4H10-qmmm-gauss-3.inp -16.28646466174790 OK ( 3.50 sec) C4H10-qmmm-gauss-4.inp -14.20640099562946 OK ( 3.20 sec) C4H10-qmmm-gauss-5.inp -14.20640099562941 OK ( 3.73 sec) C4H10-qmmm-gauss-6.inp -14.20640099562938 OK ( 3.65 sec) C4H10-qmmm-gauss-7.inp -14.93841856836997 OK ( 3.50 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.78 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 2.15 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 4.70 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 5.02 sec) sio2-qmmm-gauss-1.inp -487.25602648630149 OK ( 4.66 sec) sio2-qmmm-gauss-2.inp -487.31898448582206 OK ( 5.28 sec) sio2-qmmm-gauss-3.inp -488.02714102063817 OK ( 2.51 sec) constr.inp -28.2314151411 OK ( 9.48 sec) C4H10-qmmm-gauss-12.inp -14.20640099562938 OK ( 3.20 sec) constr_hb_mm.inp -30.72831524249530 OK ( 6.99 sec) constr_hb_qm.inp -30.55019251858205 OK ( 7.26 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-3 (150 of 274) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-1 (167 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 22.71 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 32.45 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 27.83 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 20.79 sec) H2Om.inp -75.90112324269235 OK ( 16.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-epr-1 (145 of 274) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-4 (168 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463640 OK ( 21.15 sec) H2O_ADMM_MP2.inp -17.098151921336783 OK ( 24.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-4 (159 of 274) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-2 (169 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615065 OK ( 3.79 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 5.34 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 6.08 sec) HeH-mixed-cdft-1.inp 509.054275709232 OK ( 1.19 sec) HeH-mixed-cdft-2.inp 509.054275709232 OK ( 1.19 sec) HeH-mixed-cdft-3.inp 544.950180202421 OK ( 1.06 sec) HeH-mixed-cdft-11.inp 616.641603574776 OK ( 1.15 sec) HeH-mixed-cdft-4.inp -2.432588089626565 OK ( 1.54 sec) HeH-mixed-cdft-5.inp -2.432588089626565 OK ( 1.46 sec) HeH-mixed-cdft-6.inp -2.438344396867018 OK ( 5.21 sec) HeH-mixed-cdft-7.inp -2.438344396867018 OK ( 5.04 sec) HeH-mixed-cdft-12.inp -2.84548287253449 OK ( 1.10 sec) HeH-mixed-cdft-8.inp 509.054275709232 OK ( 1.60 sec) HeH-mixed-cdft-9.inp -2.432588089626564 OK ( 2.12 sec) HeH-mixed-cdft-10.inp -2.438344396867021 OK ( 7.19 sec) HeH-mixed-cdft-13.inp -2.84548287253449 OK ( 1.58 sec) HeH-mixed-cdft-14.inp -2.432588089626565 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-3 (156 of 274) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-3 (170 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/LIBTEST/libbqb test_01.inp - OK ( 50.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/LIBTEST/libbqb (164 of 274) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-5 (171 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.09 sec) c_27_CdSb.inp - OK ( 0.13 sec) c_27_Cementite.inp - OK ( 0.19 sec) c_27_CNCl.inp - OK ( 0.12 sec) c_27_Co2Si.inp - OK ( 0.15 sec) c_27_CrB.inp - OK ( 0.10 sec) c_27_Cu3Sb.inp - OK ( 0.09 sec) c_27_CuSbS2.inp - OK ( 0.15 sec) c_27_CuTe.inp - OK ( 0.10 sec) c_27_Fe2C.inp - OK ( 0.13 sec) c_27_FeB.inp - OK ( 0.12 sec) c_27_FeS2.inp - OK ( 0.12 sec) c_27_Ga3Pt5.inp - OK ( 0.13 sec) c_27_GeS.inp - OK ( 0.10 sec) c_27_gPu.inp - OK ( 0.08 sec) c_27_HgCl2.inp - OK ( 0.13 sec) c_27_I2.inp - OK ( 0.07 sec) c_27_KCNS.inp - OK ( 0.13 sec) c_27_MgB2C2.inp - OK ( 0.31 sec) c_27_MgB4.inp - OK ( 0.17 sec) c_27_MnP.inp - OK ( 0.09 sec) c_27_MoPt2.inp - OK ( 0.10 sec) c_27_PbCl2.inp - OK ( 0.12 sec) c_27_PtSn4.inp - OK ( 0.10 sec) c_27_ReSi2.inp - OK ( 0.07 sec) c_27_Sb2O3.inp - OK ( 0.16 sec) c_27_Sb2S3.inp - OK ( 0.16 sec) c_27_sGa.inp - OK ( 0.07 sec) c_27_SnS.inp - OK ( 0.11 sec) c_27_SSi2.inp - OK ( 0.09 sec) c_27_TiO2.inp - OK ( 0.22 sec) c_27_TiS2.inp - OK ( 0.09 sec) c_27_TlF.inp - OK ( 0.08 sec) c_28_aHg.inp - OK ( 0.05 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.09 sec) c_28_CO.inp - OK ( 0.09 sec) c_28_corundum.inp - OK ( 0.15 sec) c_28_CoU.inp - OK ( 0.12 sec) c_28_CuPt.inp - OK ( 0.09 sec) c_28_Ga4Ni.inp - OK ( 0.15 sec) c_28_NH3.inp - OK ( 0.15 sec) c_28_NiSSb.inp - OK ( 0.12 sec) c_29_Al12W.inp - OK ( 0.17 sec) c_29_aN2.inp - OK ( 0.08 sec) c_29_BC8.inp - OK ( 0.08 sec) c_29_bixbyite.inp - OK ( 0.33 sec) c_29_SC16.inp - OK ( 0.14 sec) c_29_skutterudite.inp - OK ( 0.18 sec) c_2_aPu.inp - OK ( 0.14 sec) c_2_Cf.inp - OK ( 0.07 sec) c_2_P2I4.inp - OK ( 0.09 sec) c_31_aMn.inp - OK ( 0.31 sec) c_31_AsCu3S4.inp - OK ( 0.11 sec) c_31_C3Pu2.inp - OK ( 0.19 sec) c_31_cl16.inp - OK ( 0.13 sec) c_31_Cu5Zn8.inp - OK ( 0.19 sec) c_31_Fe4C.inp - OK ( 0.09 sec) c_31_MgAgAs.inp - OK ( 0.12 sec) c_31_MgSnCu4.inp - OK ( 0.19 sec) c_31_SiF4.inp - OK ( 0.10 sec) c_31_sulvanite.inp - OK ( 0.10 sec) c_31_zincblende.inp - OK ( 0.10 sec) c_32_Ag2O.inp - OK ( 0.13 sec) c_32_aPo.inp - OK ( 0.06 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-3 (160 of 274) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-laplace-mp2 (172 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 9.73 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522780 OK ( 8.31 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 9.78 sec) CH4-BP-CAUCHY.inp -8.07859057522780 OK ( 8.87 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 9.75 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 9.70 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003349383 OK ( 10.50 sec) admm_dbcsr_thread_dist.inp -217.92580754870033 OK ( 24.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-3 (155 of 274) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pexsi (173 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/LIBTEST/libvori test_01.inp - OK ( 26.09 sec) test_02.inp - OK ( 39.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/LIBTEST/libvori (163 of 274) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-1 (174 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.28 sec) wat_freq_norot.inp 1736.710173 OK ( 0.35 sec) wat_freq_freeze.inp -37.593284 OK ( 0.23 sec) wat_mode_sel.inp - OK ( 0.23 sec) wat_mode_sel_range.inp - OK ( 0.23 sec) wat_md_vib_init.inp 165.643778 OK ( 0.14 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.88 sec) N3dye_geoopt.inp 0.5616272352 OK ( 32.41 sec) N3dye_vib_bfgs.inp 1503.824449 OK ( 7.06 sec) N3dye_vib_bfgs2.inp 1721.151837 OK ( 2.52 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.77 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.36 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.65 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.55 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-5-vib (165 of 274) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rpa-cubic-scaling (175 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 1.63 sec) He_1.inp -1.399307796698 OK ( 0.06 sec) He_2.inp -1.336212351224 OK ( 0.07 sec) He_3.inp -1.416270865184 OK ( 0.07 sec) He_5.inp -1.408879880907 OK ( 0.08 sec) F_1.inp -24.171954774816 OK ( 0.20 sec) F_2.inp -24.171954774816 OK ( 0.21 sec) F_3.inp -24.171954774816 OK ( 0.21 sec) F_4.inp -23.517790822115 OK ( 0.14 sec) F_5.inp -23.437623684262 OK ( 0.11 sec) U.inp -25598.253318868763 OK ( 24.61 sec) Ru.inp -15.9518066199 OK ( 11.78 sec) Ru_basis.inp -15.951806619855 OK ( 0.27 sec) Ru_conf.inp -15.9897774741 OK ( 22.41 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 ( 0.31 sec) atom_5.inp -0.462506882641 OK ( 0.26 sec) atom_c1.inp -0.460470116001 OK ( 0.07 sec) atom_c2.inp -0.348633649362 OK ( 0.05 sec) atom_c3.inp -0.460470116001 OK ( 0.06 sec) atom_c4.inp -0.038182392054 OK ( 0.05 sec) atom_c5.inp -0.460470116001 OK ( 0.06 sec) slater_0.inp -2.847630187388 OK ( 0.04 sec) slater_1.inp -526.292493965898 OK ( 0.03 sec) slater_2.inp -24.243036046117 OK ( 1.29 sec) slater_3.inp -2.838751324071 OK ( 0.05 sec) slater_4.inp 8.063992740899 OK ( 0.08 sec) slater_5.inp 109583.1142107928 OK ( 0.09 sec) slater_6.inp 3762956.0621313369 OK ( 0.65 sec) slater_7.inp -2.8616551247 OK ( 2.78 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.74 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751102 OK ( 15.75 sec) C.inp -37.799871796427 OK ( 1.68 sec) C_ADMM.inp -37.758721798836 OK ( 0.42 sec) C_tpss.inp -37.801438870459 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-2 (152 of 274) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-4-3 (176 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664183 OK ( 5.58 sec) c8_broy.inp -43.77621008751638 OK ( 6.37 sec) c8_broy_gop.inp -44.22132785401266 OK ( 14.12 sec) c8_broy_gapw.inp -41.31719460954736 OK ( 9.02 sec) c8_broy_gapw_gop.inp -41.82739236901043 OK ( 20.27 sec) Ne_nlcc_md.inp -70.15254024270341 OK ( 11.25 sec) c8_broy_elpa.inp -43.77621008751638 OK ( 6.38 sec) Ne_GAPW_nlcc_md.inp -70.17028025545591 OK ( 10.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-6-4 (161 of 274) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-2 (177 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731287949 OK ( 18.43 sec) H2_tz2p_lri_diag.inp -1.05776908392909 OK ( 4.96 sec) H2_tz2p_lri_ot.inp -1.10263848159341 OK ( 5.27 sec) O2_opt_lribas.inp 0.0001055025 OK ( 9.36 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 9.99 sec) O2_debug_ints.inp - OK ( 23.16 sec) H2O_lri_stress.inp -17.14960221355778 OK ( 6.07 sec) H2O_lri_inv_autoselect.inp -17.14529622380637 OK ( 2.52 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 6.15 sec) H2O_lri_molopt.inp -17.16069014986025 OK ( 19.02 sec) H2O_lri_ppl.inp 0.00096169 OK ( 17.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lrigpw (153 of 274) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-3 (178 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600115823105 OK ( 17.47 sec) 2H2O_dpa_2.inp -34.38595235993751 OK ( 17.64 sec) 2H2O_dpa_3.inp -34.38555818461915 OK ( 18.92 sec) 2H2O_dpa_4.inp -34.32111639214572 OK ( 16.64 sec) 2H2O_dpa_5.inp -34.38555815989432 OK ( 26.99 sec) 2H2O_dpa_6.inp -34.32111657579678 OK ( 26.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lrigpw-2 (154 of 274) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rtp-2 (179 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.39 sec) c_32_B6Cu.inp - OK ( 0.11 sec) c_32_BaHg11.inp - OK ( 0.22 sec) c_32_bcc.inp - OK ( 0.08 sec) c_32_bcristobalite.inp - OK ( 0.27 sec) c_32_Ca33Ge.inp - OK ( 0.24 sec) c_32_Ca7Ge.inp - OK ( 0.36 sec) c_32_causterite.inp - OK ( 0.35 sec) c_32_cferrite.inp - OK ( 0.84 sec) c_32_Cr23C6.inp - OK ( 0.66 sec) c_32_Cr3Si.inp - OK ( 0.13 sec) c_32_CsCl.inp - OK ( 0.10 sec) c_32_Cu2Mg.inp - OK ( 0.26 sec) c_32_Cu3Au.inp - OK ( 0.12 sec) c_32_diamond.inp - OK ( 0.19 sec) c_32_F3W3C.inp - OK ( 0.52 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.24 sec) c_32_fluorite.inp - OK ( 0.27 sec) c_32_Ga4Ni3.inp - OK ( 0.47 sec) c_32_hausterite.inp - OK ( 0.29 sec) c_32_Heusler.inp - OK ( 0.36 sec) c_32_hferrite16.inp - OK ( 0.16 sec) c_32_hferrite54.inp - OK ( 0.31 sec) c_32_La2O3.inp - OK ( 0.13 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.09 sec) c_32_NiTi2.inp - OK ( 0.34 sec) c_32_Pt3O4.inp - OK ( 0.13 sec) c_32_Sb2Tl7.inp - OK ( 0.22 sec) c_32_Si34.inp - OK ( 0.43 sec) c_32_Si46.inp - OK ( 0.42 sec) c_32_spinel.inp - OK ( 0.35 sec) c_32_UB12.inp - OK ( 0.29 sec) c_3_Te.inp - OK ( 0.08 sec) c_4_PbZrO3.inp - OK ( 0.12 sec) c_5_AgAuTe4.inp - OK ( 0.11 sec) c_5_AlCl3.inp - OK ( 0.10 sec) c_5_AsCu3S4.inp - OK ( 0.17 sec) c_5_aSe.inp - OK ( 0.23 sec) c_5_AsGa.inp - OK ( 0.06 sec) c_5_AsK3S4.inp - OK ( 0.17 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.11 sec) c_5_B2Pd5.inp - OK ( 0.12 sec) c_5_bSe.inp - OK ( 0.13 sec) c_5_CdTe.inp - OK ( 0.07 sec) c_5_CeNiC2.inp - OK ( 0.08 sec) c_5_CuO.inp - OK ( 0.09 sec) c_5_FeCaSi2O6.inp - OK ( 0.16 sec) c_5_GeS2.inp - OK ( 0.13 sec) c_5_HgBr2.inp - OK ( 0.08 sec) c_5_KClO3.inp - OK ( 0.11 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.05 sec) c_5_P84.inp - OK ( 0.92 sec) c_5_PdSn2.inp - OK ( 0.08 sec) c_5_Pu.inp - OK ( 0.08 sec) c_5_ZrO2.inp - OK ( 0.12 sec) c_7_AgZn.inp - OK ( 0.10 sec) c_7_BiI3.inp - OK ( 0.08 sec) c_7_cubane.inp - OK ( 0.16 sec) c_7_FeTiO3.inp - OK ( 0.14 sec) c_7_PdAl.inp - OK ( 0.24 sec) c_8_AlF3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-4 (168 of 274) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-6-3 (180 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679383E+00 OK ( 20.22 sec) ch3.inp 2.83902802187E+01 OK ( 27.30 sec) ch4-admm.inp -7.10695196223E+00 OK ( 22.12 sec) h2o.inp 1.26297506350E+01 OK ( 15.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-stress (166 of 274) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-15 (181 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/LIBTEST test_01.inp - OK ( 13.90 sec) test_02.inp - OK ( 3.66 sec) test_pw.inp - OK ( 0.45 sec) test_pw_02.inp - OK ( 0.10 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 2.19 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 1.84 sec) test_cp_fm_gemm_02.inp - OK ( 1.64 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.31 sec) dbcsr_types.inp - OK ( 0.32 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.46 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.38 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.37 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.44 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.39 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 9.56 sec) test_eri_mme_accuracy.inp - OK ( 6.40 sec) test_eri_mme_accuracy_longrange.inp - OK ( 7.18 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 5.56 sec) test_eri_mme_performance.inp - OK ( 9.29 sec) test_minimax.inp - OK ( 0.78 sec) test_shg_integrals_01.inp - OK ( 9.92 sec) test_shg_integrals_02.inp - OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/LIBTEST (162 of 274) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-2 (182 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.08 sec) c_17_rutile.inp - OK ( 0.14 sec) c_17_sCrFe.inp - OK ( 0.35 sec) c_17_SeTl.inp - OK ( 0.10 sec) c_17_Si2U3.inp - OK ( 0.13 sec) c_17_SiU3.inp - OK ( 0.11 sec) c_17_TCC.inp - OK ( 0.15 sec) c_17_ThH2.inp - OK ( 0.08 sec) c_17_V4Zn5.inp - OK ( 0.23 sec) c_17_zircon.inp - OK ( 0.14 sec) c_1_AsKSe2.inp - OK ( 0.13 sec) c_1_FeS2.inp - OK ( 0.12 sec) c_21_bainite.inp - OK ( 0.12 sec) c_21_bquartz.inp - OK ( 0.09 sec) c_21_CrSi2.inp - OK ( 0.08 sec) c_21_Mg2Ni.inp - OK ( 0.12 sec) c_22_Al5C3N.inp - OK ( 0.17 sec) c_22_bgraphite.inp - OK ( 0.08 sec) c_22_BN.inp - OK ( 0.08 sec) c_22_moissanite4.inp - OK ( 0.10 sec) c_22_moissanite6.inp - OK ( 0.14 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.12 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.16 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.15 sec) c_24_AlCCr2.inp - OK ( 0.14 sec) c_24_AlN3Ti4.inp - OK ( 0.19 sec) c_24_AsTi.inp - OK ( 0.10 sec) c_24_BNk.inp - OK ( 0.10 sec) c_24_CaCu5.inp - OK ( 0.09 sec) c_24_CaIn2.inp - OK ( 0.09 sec) c_24_CMo.inp - OK ( 0.18 sec) c_24_CoSn.inp - OK ( 0.11 sec) c_24_Ctb.inp - OK ( 0.12 sec) c_24_Cu2Te.inp - OK ( 0.08 sec) c_24_CuS.inp - OK ( 0.14 sec) c_24_graphite.inp - OK ( 0.09 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.08 sec) c_24_InNi2.inp - OK ( 0.11 sec) c_24_lavesC14.inp - OK ( 0.12 sec) c_24_lavesC36.inp - OK ( 0.19 sec) c_24_Li3N.inp - OK ( 0.09 sec) c_24_LiBC.inp - OK ( 0.14 sec) c_24_londsalite.inp - OK ( 0.09 sec) c_24_MoS2.inp - OK ( 0.10 sec) c_24_Na3As.inp - OK ( 0.13 sec) c_24_Ni3Sn.inp - OK ( 0.11 sec) c_24_NiAs.inp - OK ( 0.08 sec) c_24_sHex.inp - OK ( 0.06 sec) c_24_tridymite.inp - OK ( 0.12 sec) c_24_W2B5.inp - OK ( 0.18 sec) c_25_AgAuSe.inp - OK ( 0.10 sec) c_25_AlPS4.inp - OK ( 0.14 sec) c_25_BaS3.inp - OK ( 0.11 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.09 sec) c_27_aS.inp - OK ( 0.20 sec) c_27_aU.inp - OK ( 0.08 sec) c_27_bP.inp - OK ( 0.06 sec) c_27_C3Cr7.inp - OK ( 0.41 sec) c_27_CaCl2.inp - OK ( 0.07 sec) c_27_CaTiO3.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-2 (169 of 274) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-2 (183 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483274 OK ( 13.80 sec) RI_laplace_MP2_CH3.inp -7.261764758835889 OK ( 16.98 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494381 OK ( 16.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-laplace-mp2 (172 of 274) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-4-2 (184 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.10 sec) c_8_Fe2P.inp - OK ( 0.12 sec) c_8_gSe.inp - OK ( 0.05 sec) c_8_Ni3S2.inp - OK ( 0.08 sec) c_9_LiNbO3.inp - OK ( 0.12 sec) c_9_moissanite.inp - OK ( 0.09 sec) c_9_NiS.inp - OK ( 0.14 sec) c_s24_CrCl3.inp - OK ( 0.19 sec) G_C1.inp - OK ( 0.07 sec) G_C2h.inp - OK ( 0.04 sec) G_C2.inp - OK ( 0.06 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 ( 0.05 sec) G_C4.inp - OK ( 0.08 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.07 sec) G_C5.inp - OK ( 0.06 sec) G_C5v.inp - OK ( 0.06 sec) G_C6h.inp - OK ( 0.07 sec) G_C6.inp - OK ( 0.06 sec) G_C6v.inp - OK ( 0.08 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.08 sec) G_C7v.inp - OK ( 0.05 sec) G_C8h.inp - OK ( 0.06 sec) G_C8.inp - OK ( 0.08 sec) G_C8v.inp - OK ( 0.06 sec) G_Ci.inp - OK ( 0.05 sec) G_Cinfv.inp - OK ( 0.06 sec) G_Cs.inp - OK ( 0.04 sec) G_D2d.inp - OK ( 0.05 sec) G_D2h.inp - OK ( 0.06 sec) G_D2.inp - OK ( 0.07 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.07 sec) G_D3.inp - OK ( 0.04 sec) G_D4d.inp - OK ( 0.06 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.06 sec) G_D5d.inp - OK ( 0.06 sec) G_D5h.inp - OK ( 0.08 sec) G_D5.inp - OK ( 0.09 sec) G_D6d.inp - OK ( 0.07 sec) G_D6h.inp - OK ( 0.05 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.03 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.05 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.04 sec) G_D8.inp - OK ( 0.05 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.07 sec) G_I.inp - OK ( 0.17 sec) G_Kh.inp - OK ( 0.05 sec) G_Oh.inp - OK ( 0.07 sec) G_O.inp - OK ( 0.08 sec) G_S4.inp - OK ( 0.04 sec) G_S6.inp - OK ( 0.06 sec) G_S8.inp - OK ( 0.05 sec) G_Td.inp - OK ( 0.07 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-5 (171 of 274) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-nonscc (185 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-3 CO.inp -113.27555193628919 OK ( 8.66 sec) CO_xastpxhh.inp -103.60211898341207 OK ( 24.06 sec) CO_xastpval.inp -113.27555193676157 OK ( 1.69 sec) CO_xastpxhh_loclist.inp -89.94440214384488 OK ( 4.61 sec) CO_xes_core1homo0.inp -112.77416154443779 OK ( 11.29 sec) CO_xes_core0.5.inp -103.51266887220335 OK ( 23.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-3 (170 of 274) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-2 (186 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.16 sec) c_10_Al3Ni2.inp - OK ( 0.09 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.07 sec) c_10_bB.inp - OK ( 0.99 sec) c_10_Bi2Te3.inp - OK ( 0.07 sec) c_10_bO2.inp - OK ( 0.06 sec) c_10_CaC6.inp - OK ( 0.08 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.15 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.07 sec) c_10_LiNbO3.inp - OK ( 0.14 sec) c_10_Mo2B5.inp - OK ( 0.13 sec) c_10_omega.inp - OK ( 0.09 sec) c_10_WC.inp - OK ( 0.10 sec) c_12_Al2CdS4.inp - OK ( 0.09 sec) c_12_BPO4.inp - OK ( 0.09 sec) c_13_MoNi4.inp - OK ( 0.12 sec) c_13_PdS.inp - OK ( 0.16 sec) c_13_Te4Ti5.inp - OK ( 0.07 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.26 sec) c_14_ST12.inp - OK ( 0.10 sec) c_15_BaS3.inp - OK ( 0.08 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.07 sec) c_15_stannite.inp - OK ( 0.10 sec) c_17_Al2Cu.inp - OK ( 0.09 sec) c_17_Al3Ti.inp - OK ( 0.11 sec) c_17_Al3Zr.inp - OK ( 0.10 sec) c_17_Al4Ba.inp - OK ( 0.10 sec) c_17_anatase.inp - OK ( 0.10 sec) c_17_aPa.inp - OK ( 0.06 sec) c_17_AsCuSiZr.inp - OK ( 0.14 sec) c_17_AuCu.inp - OK ( 0.07 sec) c_17_B50.inp - OK ( 0.50 sec) c_17_bBeO.inp - OK ( 0.15 sec) c_17_BCT5Si.inp - OK ( 0.05 sec) c_17_bNp.inp - OK ( 0.07 sec) c_17_bSn.inp - OK ( 0.10 sec) c_17_bU.inp - OK ( 0.16 sec) c_17_Cu2Sb.inp - OK ( 0.09 sec) c_17_CuTi3.inp - OK ( 0.10 sec) c_17_Ga2Hf.inp - OK ( 0.14 sec) c_17_gCuTi.inp - OK ( 0.10 sec) c_17_HoCoGa5.inp - OK ( 0.10 sec) c_17_In2S3.inp - OK ( 0.30 sec) c_17_In.inp - OK ( 0.06 sec) c_17_Ir3Si.inp - OK ( 0.12 sec) c_17_Mn12Th.inp - OK ( 0.14 sec) c_17_Mn3O4.inp - OK ( 0.18 sec) c_17_MoB.inp - OK ( 0.14 sec) c_17_MoSi2.inp - OK ( 0.12 sec) c_17_N2.inp - OK ( 0.10 sec) c_17_NbNi8.inp - OK ( 0.13 sec) c_17_NbP.inp - OK ( 0.09 sec) c_17_PbO.inp - OK ( 0.09 sec) c_17_PPr4.inp - OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sym-1 (174 of 274) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-4 (187 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287967 OK ( 13.97 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287967 OK ( 13.61 sec) CH3-BP-NONE.inp -7.36784986947963 OK ( 13.64 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 16.02 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702629 OK ( 13.61 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348517 OK ( 20.72 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 10.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-admm-1 (167 of 274) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-5 (188 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 3.98 sec) HeH-cdft-newton-fd1.inp -2.432124886623718 OK ( 14.52 sec) HeH-cdft-md-newton-1-1.inp -2.438122049395383 OK ( 8.06 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661486346 OK ( 8.68 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661486346 OK ( 8.33 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301780 OK ( 11.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-4-3 (176 of 274) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-shell-pol (189 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340758 OK ( 14.19 sec) test_pexsi.inp -103.006481136747652 OK ( 8.32 sec) test_entropic_pexsi.inp -31.161826985142273 OK ( 22.42 sec) rho_mixing_pexsi.inp -43.839713739186422 OK ( 38.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pexsi (173 of 274) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-stress (190 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 2.21 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 2.13 sec) water_3_dist.inp -0.146090953012E-03 OK ( 2.14 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.46 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 2.20 sec) ethene.inp 0.300193181240E-02 OK ( 0.69 sec) butane.inp 0.465913117368E-01 OK ( 2.10 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.77 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.90 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.47 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.80 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.61 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.61 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.66 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.58 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.27 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.59 sec) h2po4.inp -0.793833783008E+01 OK ( 1.28 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.30 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.67 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 5.13 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.27 sec) water_intern.inp 0.326709021725E-02 OK ( 0.14 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.28 sec) argon_msst_damped.inp 0.393987889377E+03 OK ( 0.28 sec) h2.inp 0.0031286159 OK ( 0.03 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-2 (177 of 274) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hirshfeld (191 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 10.39 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 11.37 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 12.62 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 12.35 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 22.17 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005361477 OK ( 11.46 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644222056 OK ( 10.56 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 27.60 sec) G0W0_OH_PBE.inp 11.80 OK ( 18.84 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 7.37 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 19.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gw-cubic (157 of 274) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-image (192 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.67 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.09 sec) H+.inp 0.016349647995117 OK ( 0.91 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.48 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.21 sec) multipole_charge.inp -15.287642442896628 OK ( 0.11 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.14 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.05 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.03 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.04 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.04 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.03 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.03 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.88 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 3.57 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 2.71 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 5.99 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.84 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 2.47 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 15.31 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 10.54 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.49 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.42 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-3 (178 of 274) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-4 (193 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.96 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 4.30 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.24 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.73 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.97 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.13 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.29 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.02 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.24 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 4.50 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 6.21 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 6.02 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 5.52 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 2.93 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468743 OK ( 10.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rtp-2 (179 of 274) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-meta (194 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 1.01 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 4.02 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 4.08 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 4.26 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.77 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.72 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.77 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 4.15 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 4.37 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 4.44 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.44 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.68 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.64 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.73 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 1.11 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-2 (183 of 274) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-2 (195 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 3.84 sec) HeH-cdft-newton-fd1backward.inp -2.80099070124810 OK ( 3.81 sec) HeH-cdft-newton-fd2.inp -2.71320151871182 OK ( 4.62 sec) HeH-cdft-newton-fd1central.inp -2.76357529776353 OK ( 4.80 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852403568227 OK ( 13.04 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516510 OK ( 2.80 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831962868 OK ( 16.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-4-2 (184 of 274) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-refine-2 (196 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581143 OK ( 6.57 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728284 OK ( 9.39 sec) CH3-hybrid-handh-lsd.inp -39.50416074421356 OK ( 9.42 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535549 OK ( 9.81 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303201 OK ( 10.29 sec) NE-hybrid-HSE03-lda.inp -128.91384797313989 OK ( 6.49 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-2 (182 of 274) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-2-1 (197 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137085387 OK ( 13.37 sec) si8_lsd_broy_wc_list.inp 992.1693046323 OK ( 13.09 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824426 OK ( 13.98 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 13.45 sec) c8_kerker.inp -44.11857062837822 OK ( 3.60 sec) c8_pmix.inp -43.56688833744318 OK ( 3.68 sec) c8_pmix_gapw.inp -41.11266625407762 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-6-3 (180 of 274) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-vdw-corr-1 (198 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.54 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.60 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.54 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.59 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.61 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.53 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.66 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.65 sec) fixed_points.inp 17.200199874623529 OK ( 0.03 sec) mtd_test0.inp -0.752844452883E-02 OK ( 10.64 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 11.12 sec) mtd_test0_cuthill.inp -0.876148634830E-02 OK ( 11.21 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 11.47 sec) mtd_test0_cuthillslow.inp -0.980794744895E-02 OK ( 10.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-15 (181 of 274) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/DFTB/regtest (199 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.14 sec) ch2o-2.inp -5.82159061359820 OK ( 0.25 sec) ch2o-3.inp -5.81373413468792 OK ( 0.27 sec) ch2o-r.inp -5.81373413468792 OK ( 0.29 sec) h2-1.inp -0.70875565358819 OK ( 0.12 sec) h2-2.inp -0.70875565358819 OK ( 0.08 sec) h2-3.inp -0.70875565358819 OK ( 0.13 sec) h2-4.inp -0.71042952969308 OK ( 0.25 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.23 sec) h2o-32_2.inp -131.07999691054351 OK ( 1.31 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.87 sec) h2o-32_4.inp -131.07520911521169 OK ( 6.05 sec) MoS.inp -2.99616182900092 OK ( 0.85 sec) n2.inp -4.86560729572791 OK ( 1.89 sec) s2.inp -4.83731808711857 OK ( 0.41 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.13 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.73 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.25 sec) co2_1.inp -8.55586246566686 OK ( 0.10 sec) co2_2.inp -8.55586246566685 OK ( 0.16 sec) co2_3.inp -8.55586246566685 OK ( 0.14 sec) si_kp1.inp -10.06358203475392 OK ( 2.30 sec) si_kp2.inp - OK ( 17.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/DFTB/regtest-nonscc (185 of 274) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/xTB/regtest (200 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.45 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.65 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.49 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.18 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.18 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.19 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.18 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.58 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.23 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.56 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.23 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.26 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.57 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.17 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.11 sec) sod.inp 0.119421504330E+02 OK ( 0.47 sec) sod2.inp 0.119421504330E+02 OK ( 0.43 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.80 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.62 sec) nacl_wat.inp -0.911029622425E+01 OK ( 4.49 sec) H2O-ST_debug.inp 0.000001978113 OK ( 7.77 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.80 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.80 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 8.53 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 8.67 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-2 (186 of 274) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-9 (201 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-4 4ring1.inp -596.99320471749434 OK ( 5.83 sec) 4ring2.inp -596.99253707665503 OK ( 5.70 sec) 5ring1.inp -747.21035426290655 OK ( 4.94 sec) 5ring2.inp -747.21035426290655 OK ( 5.54 sec) 5ring3.inp -747.20965558439843 OK ( 5.50 sec) 6ring1.inp -896.90110401255515 OK ( 5.22 sec) 6ring2.inp -896.90118006227021 OK ( 5.17 sec) 6ring3.inp -896.90058084917450 OK ( 5.16 sec) 6ring4.inp -896.90057395772430 OK ( 5.17 sec) 6ring5.inp -896.90289382793185 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-4 (187 of 274) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-gapw (202 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.45 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 6.64 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.14 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 15.96 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 16.02 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-5 (188 of 274) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-4-1 (203 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.99 sec) htest_2.inp -17.14603641519601 OK ( 0.97 sec) htest_3.inp -17.14603641519601 OK ( 1.23 sec) htest_4.inp -17.14603641519601 OK ( 0.98 sec) htest_5.inp -17.14603641519601 OK ( 0.99 sec) htest_6.inp -17.14603641519601 OK ( 1.61 sec) htest_7.inp -17.13771713041177 OK ( 1.36 sec) htest_8.inp -17.13771713041177 OK ( 1.28 sec) htest_9.inp -17.13771713041177 OK ( 1.91 sec) hlsd_1.inp -16.81101156813313 OK ( 1.76 sec) hlsd_2.inp -16.81101156813313 OK ( 2.54 sec) hlsd_3.inp -16.81101156813313 OK ( 1.48 sec) hlsd_4.inp -16.81101156813313 OK ( 1.73 sec) hlsd_5.inp -16.81101156813313 OK ( 2.39 sec) hlsd_6.inp -16.80070757658133 OK ( 2.27 sec) hlsd_7.inp -16.80070757658133 OK ( 2.43 sec) hlsd_8.inp -16.80070757658133 OK ( 3.19 sec) hlsd_9.inp -16.80070757658133 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hirshfeld (191 of 274) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-4 (204 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669214 OK ( 0.78 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 1.01 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.81 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 1.01 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 1.02 sec) o2_ot_chol_diis_1.inp -31.82229826058805 OK ( 1.38 sec) o2_ot_lwdn_1.inp -31.70373819277468 OK ( 1.03 sec) o2_ot_lwdn_diis_1.inp -31.81621403029272 OK ( 1.17 sec) h2o_ot_precond_2.inp -15.99989407904089 OK ( 0.29 sec) h2o_ot_precond_3.inp -15.99989407904089 OK ( 0.35 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.37 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.40 sec) h2o_ot_precond_7.inp -15.97103079420187 OK ( 0.41 sec) h2o_ot_precond_8.inp -15.97103079420187 OK ( 0.44 sec) h2o_ot_precond_10.inp -16.03148125390909 OK ( 0.39 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.36 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.52 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.62 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.71 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.59 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.67 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.67 sec) no_ot_precond_10.inp -24.51330398781536 OK ( 0.61 sec) no_ot_precond_11.inp -24.51330398781536 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-refine-2 (196 of 274) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/TMC/regtest (205 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.19 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.20 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.20 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.16 sec) epc_1.inp -4.07357205844602 OK ( 0.28 sec) epc_2.inp -4.07355023693330 OK ( 0.16 sec) epc_3.inp -4.10500910796087 OK ( 0.26 sec) epc_4.inp -4.07358020377115 OK ( 0.32 sec) fdeb_1.inp - OK ( 2.66 sec) fdeb_2.inp - OK ( 2.74 sec) fdeb_3.inp - OK ( 2.38 sec) fdeb_4.inp - OK ( 3.19 sec) fdeb_5.inp - OK ( 2.30 sec) fdeb_6.inp - OK ( 3.55 sec) fdeb_7.inp - OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/DFTB/regtest (199 of 274) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-1 (206 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 5.18 sec) 2gly_IT-NEB-CV.inp -1.78745287527007 OK ( 7.44 sec) 2gly_IT-NEB-CV-res.inp -1.79824935448906 OK ( 3.16 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294765131 OK ( 14.78 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84419236463117 OK ( 13.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-4 (193 of 274) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-chi-1 (207 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.37 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.37 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.35 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.35 sec) epc_1.inp -5.77019903377017 OK ( 0.44 sec) epc_2.inp -5.77017237051011 OK ( 0.33 sec) epc_3.inp -5.77019903377017 OK ( 0.39 sec) epc_4.inp -5.77021119370205 OK ( 0.48 sec) fdeb_1.inp - OK ( 3.05 sec) fdeb_2.inp - OK ( 2.94 sec) fdeb_3.inp - OK ( 2.47 sec) fdeb_4.inp - OK ( 3.68 sec) fdeb_5.inp - OK ( 2.51 sec) fdeb_6.inp - OK ( 3.82 sec) fdeb_7.inp - OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/xTB/regtest (200 of 274) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-14 (208 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 11.61 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 12.04 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 11.31 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 18.54 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-image (192 of 274) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-10 (209 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 12.54 sec) H2-vib_tc.inp -5.75138548 OK ( 12.10 sec) H2O-2.inp -17.14619644944913 OK ( 2.34 sec) H2O-3.inp -17.14553123442894 OK ( 2.32 sec) H2O-4.inp -17.14677584577025 OK ( 2.25 sec) ZrO.inp -62.20561057734395 OK ( 3.61 sec) Ar-12.inp -21.04251999575907 OK ( 2.03 sec) Ar-13.inp -21.12624107439710 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-2-1 (197 of 274) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-refine (210 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 40.65 sec) acid_water_meta.inp -79.84585655596862 OK ( 10.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-meta (194 of 274) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-1 (211 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111328 OK ( 7.53 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.58 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.18 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.17 sec) dftd2_t4.inp -0.02785607360072 OK ( 4.46 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.77 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.30 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.53 sec) dftd3src1.inp -0.02610167828267 OK ( 8.41 sec) dftd3src2.inp -0.01190472610032 OK ( 19.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dft-vdw-corr-1 (198 of 274) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/SE/regtest_2 (212 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 16.97 sec) C2H4_GRRM.inp -13.92453880694739 OK ( 0.78 sec) h2o_GRRM.inp 1465.664690 OK ( 4.25 sec) C2H4_frozen_GRRM.inp -13.92453880694739 OK ( 0.82 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.82 sec) C2H4_SCINE.inp -13.13721155240699 OK ( 1.27 sec) h2o_SCINE.inp 1465.664690 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gpw-9 (201 of 274) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-1 (213 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.05 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.24 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 2.25 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.59 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.31 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.65 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 2.01 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.86 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.14 sec) TMC_sub_box.inp - OK ( 1.89 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.18 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/TMC/regtest (205 of 274) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-2 (214 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429524981 OK ( 46.58 sec) input_shell.inp -178.836492433110834 OK ( 46.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-shell-pol (189 of 274) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-2-erf (215 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 46.58 sec) H2O-02.inp -17.157097357547674 OK ( 22.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-2 (195 of 274) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-md-lgvregion (216 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 4.00 sec) HeH-cdft-secant.inp -2.43380161366981 OK ( 6.07 sec) HeH-cdft-broyden-bt1.inp -2.43247404298111 OK ( 9.88 sec) HeH-cdft-broyden-bt2.inp -2.43226496743074 OK ( 9.40 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270789601222 OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-4-1 (203 of 274) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-2-swave (217 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 6.67 sec) crys_per_qmmm_anal.inp -0.03306937253965 OK ( 6.42 sec) crys_per_qmmm_spln.inp -0.03306936689275 OK ( 6.92 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 3.22 sec) acn-qmmm-re.inp -14.78512402428034 OK ( 1.90 sec) acn-conn-1.inp -291.88277947872677 OK ( 6.62 sec) wat_nacl.inp -16.691503876246994 OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-4 (204 of 274) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-8 (218 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728138 OK ( 6.10 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 7.17 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475012 OK ( 22.50 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 11.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-gapw (202 of 274) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-2 (219 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.41 sec) pot_input.inp 0.427871243040E-01 OK ( 0.12 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.12 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.12 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.12 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.14 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.14 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.15 sec) gmax.inp -0.108299222629E+01 OK ( 0.22 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.20 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.68 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.72 sec) argon.inp -0.211229963864E+00 OK ( 1.41 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.28 sec) water_1.inp 0.374760458659E-02 OK ( 2.15 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.35 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.30 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.31 sec) water_2.inp 0.268336530288E-02 OK ( 1.88 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-1-1 (206 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-eda (220 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.37 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.49 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.49 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.68 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.58 sec) water_mm3.inp 0.003534941656640 OK ( 0.04 sec) lamol.inp 0.808816509404E+00 OK ( 3.94 sec) imp_test_11.inp 0.804574647188983 OK ( 0.06 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 ( 0.06 sec) opbend_test.inp 3.691532536434223 OK ( 0.12 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.06 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.07 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.05 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.06 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.07 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.06 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.06 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.05 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.03 sec) ignore.inp -0.911636536623E-06 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-14 (208 of 274) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-gauss (221 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/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 ( 0.29 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.22 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.31 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.31 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.30 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.51 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.49 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.43 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.37 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.61 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.50 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.51 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.46 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.56 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.50 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-10 (209 of 274) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-3 (222 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 1.95 sec) h2o_ot_refine_2.inp -17.09533893327904 OK ( 1.85 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 2.33 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 2.19 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 3.19 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 2.94 sec) o2_ot_refine_diis_1.inp -31.68975974949758 OK ( 3.73 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 3.36 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 3.23 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-refine (210 of 274) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-epr-2 (223 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 5.03 sec) water-cdft-1.inp 7.980507208154 OK ( 0.98 sec) water-cdft-2.inp 7.980507208154 OK ( 0.98 sec) water-cdft-3.inp 7.980507208154 OK ( 0.97 sec) water-cdft-4.inp 7.980507208154 OK ( 0.97 sec) water-cdft-5.inp 7.980507208154 OK ( 1.08 sec) water-cdft-6.inp 7.980507208154 OK ( 0.99 sec) water-cdft-9.inp 9.993315307080 OK ( 13.20 sec) water-cdft-7.inp 7.895327942825 OK ( 0.90 sec) water-cdft-8.inp 7.980463707323 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-1 (211 of 274) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-1-vib (224 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/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 ( 1.77 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.86 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.69 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.26 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.88 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.38 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.69 sec) Si_tersoff_qmmm.inp -3418.06809308969923 OK ( 12.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/SE/regtest_2 (212 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-elpa-qr (225 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 3.23 sec) NO2-ROKS.inp -203.77833570926879 OK ( 8.10 sec) C-levelshift.inp -37.44694658478222 OK ( 3.56 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 10.53 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-gapw-2 (214 of 274) done in 34.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 6.75 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 6.48 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 16.51 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 16.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-chi-1 (207 of 274) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-all-electron (226 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-1 (227 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012410 OK ( 15.65 sec) Li.inp -7.442887463667669 OK ( 23.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mp2-1 (213 of 274) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FARMING/regtest-1 (228 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.04 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.05 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.02 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.04 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.05 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.03 sec) pnt-gss.inp -0.191065289715061 OK ( 0.04 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.03 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.03 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.04 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.03 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.02 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.05 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.05 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.02 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.05 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.02 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.02 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.04 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.05 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-gauss (221 of 274) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/TMC/regtest_ana_post_proc (229 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.89 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 1.18 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 3.39 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 3.38 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 3.50 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-2-erf (215 of 274) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FE/regtest-1 (230 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 3.90 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.81 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.91 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.80 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.92 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.82 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.94 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.01 sec) HeH-cdft-5.inp 0.1451730892980 OK ( 2.10 sec) HeH-cdft-6.inp 0.1451730892980 OK ( 2.04 sec) HeH-cdft-7.inp 0.1451730892980 OK ( 1.95 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.89 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-2 (219 of 274) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-9 (231 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029994 OK ( 3.75 sec) langevin_regions-2.inp -34.29678091854694 OK ( 3.92 sec) langevin_regions-3.inp -34.28350497029995 OK ( 3.85 sec) langevin_regions-4.inp -34.28727330165907 OK ( 3.82 sec) langevin_regions-5.inp -34.36743843099326 OK ( 5.25 sec) langevin_regions-6.inp -34.36335813030995 OK ( 5.31 sec) langevin_regions-7.inp -34.37404120268136 OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-md-lgvregion (216 of 274) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-refine-3 (232 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058524 OK ( 30.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-eda (220 of 274) done in 33.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 4.89 sec) G87_2.inp -0.145433971013E+01 OK ( 4.97 sec) G96.inp -0.136974966200E+01 OK ( 5.12 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 5.26 sec) water.inp -0.217671791224E-04 OK ( 2.14 sec) water_vel.inp 0.326955141886E-03 OK ( 2.44 sec) water_2.inp 0.210987116850E-02 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-8 (218 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-11 (233 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-as (234 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.66 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743671 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.84 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.87 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491837 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 1.07 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 1.50 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-2-swave (217 of 274) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rtp-1 (235 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.71 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.13 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.16 sec) TMC_ana_dip_cl.inp - OK ( 0.11 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.12 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.18 sec) TMC_ana_extend_trajectory.inp - OK ( 0.79 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/TMC/regtest_ana_post_proc (229 of 274) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-13 (236 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881031 OK ( 4.80 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.56 sec) wfn_ex3.inp -636.12635356502699 OK ( 5.62 sec) wfn_ex4.inp -636.12635359100307 OK ( 5.51 sec) H2O-4.inp -636.04298707892906 OK ( 9.02 sec) LiH.inp 1.04528094398E+01 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-3 (222 of 274) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-3 (237 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 5.00 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 5.81 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 12.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-all-electron (226 of 274) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-2 (238 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FARMING/regtest-1 farming-1.inp - OK ( 2.17 sec) farming-2.inp - OK ( 2.06 sec) farming-3.inp - OK ( 1.21 sec) farming-4.inp - OK ( 2.15 sec) farming-5.inp - OK ( 2.48 sec) farming-6.inp - OK ( 0.93 sec) farming-7.inp - OK ( 2.10 sec) farming-8.inp - OK ( 1.89 sec) farming-9.inp - OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FARMING/regtest-1 (228 of 274) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-3-1 (239 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 6.70 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104156 OK ( 6.76 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 6.88 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hybrid-1 (227 of 274) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mom-1 (240 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.51 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.45 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.49 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.48 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-2021-03-27_11-04-33/tests/Fist/regtest-11 (233 of 274) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-1 (241 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.82 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.80 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.87 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.52 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.56 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.51 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.62 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-9 (231 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-3 (242 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 19.93 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 8.58 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 10.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-epr-2 (223 of 274) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/optimize_input/regtest-1 (243 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 1.16 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683761 OK ( 1.31 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232898 OK ( 2.13 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232898 OK ( 2.17 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.73 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.68 sec) o2_ot_refine_3.inp -31.60858514413050 OK ( 1.34 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 1.15 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.46 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.39 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.46 sec) h2o_ot_precond_4.inp -15.85782186391531 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-refine-3 (232 of 274) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-spin-spin-1 (244 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 4.63 sec) be.inp -14.49107600944331 OK ( 17.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-as (234 of 274) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-properties/resp (245 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 7.78 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 7.66 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 8.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FE/regtest-1 (230 of 274) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-2 (246 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.18 sec) driver.inp 0.1072347063760515E+03 OK ( 0.74 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.39 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/optimize_input/regtest-1 (243 of 274) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-1 (247 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 4.11 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 1.88 sec) H2-rtp.inp -0.90223968349591 OK ( 2.70 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.52 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.51 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rtp-1 (235 of 274) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-field (248 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 12.43 sec) check_ex_14.inp 0.005020140884419 OK ( 0.13 sec) test_ex_14.inp 0.005020140884419 OK ( 0.14 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.20 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.04 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.04 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.03 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-13 (236 of 274) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FE/regtest-3 (249 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 15.26 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 14.55 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 14.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-elpa-qr (225 of 274) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-optbas (250 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.81 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 1.20 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 1.17 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 1.08 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-pao-3 (242 of 274) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-elpa (251 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775334 OK ( 2.26 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 2.34 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 2.28 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-1 (241 of 274) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-linearscaling (252 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-elpa (251 of 274) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-field efield.inp - OK ( 0.50 sec) dfield.inp - OK ( 0.29 sec) efield_md.inp 0.374760458659E-02 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-field (248 of 274) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SWARM/regtest-glbopt-1 (253 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 2.51 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 2.31 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 1.61 sec) 2gly_DIIS-SD-2.inp -1.06490775790874 OK ( 2.52 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 2.24 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-2 (238 of 274) done in 21.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316860E-02 OK ( 9.54 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 10.96 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 12.22 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 17.97 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 10.05 sec) SiC-stress-tpss.inp 1.33145056114E+00 OK ( 76.43 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 17.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-stress (190 of 274) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/TAMC/regtest (254 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS (255 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-3 (256 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.78 sec) H-0.inp -0.319258384771667 OK ( 0.20 sec) H2-0.inp -0.993280881213762 OK ( 0.45 sec) H2.inp -0.037305167769230 OK ( 0.37 sec) H2O-MNDO.inp -12.913048351744976 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SE/regtest-3-1 (247 of 274) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lsroks (257 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 4.13 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 5.08 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 5.87 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573904 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-cdft-3-1 (239 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-lrigpw (258 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.67 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NEB/regtest-3 (256 of 274) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FE/regtest-2 (259 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.66 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.47 sec) LJ10_mincrawl_1.inp -0.28421998E-01 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/SWARM/regtest-glbopt-1 (253 of 274) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.37 sec) w3-filter.inp -51.14051793253211 OK ( 2.90 sec) w3-filter-2.inp -78.30555080313516 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-linearscaling (252 of 274) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-fftw (260 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-quip (261 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 2.32 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 1.76 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 2.32 sec) h2o_pbe_mom_s3.inp -16.81975343065702 OK ( 2.07 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 2.69 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 2.08 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-mom-1 (240 of 274) done in 23.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 5.81 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FE/regtest-3 (249 of 274) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-libxc (262 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-plumed2 (263 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.30 sec) ch4-gapw-issc-2.inp 0.1124132863262004E+01 OK ( 2.67 sec) no-gapw-issc-1.inp 0.2411285287383821E+03 OK ( 2.77 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.21 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.23 sec) he-polar-1.inp 0.136258E+02 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-spin-spin-1 (244 of 274) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sto (264 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-quip (261 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-laplace-mp2-cubic (265 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097825 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QMMM/QS/regtest-lrigpw (258 of 274) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-4 (266 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 13.99 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.88 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-3 (237 of 274) done in 29.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lsroks O2.inp -31.43642997434285 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-lsroks (257 of 274) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-trustr (267 of 274) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nlmo (268 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-plumed2 (263 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-ri (269 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985848 OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-fftw (260 of 274) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-gal19 (270 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.06 sec) C_tpss_libxc.inp -37.642908568791 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/ATOM/regtest-libxc (262 of 274) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NNP/regtest-1 (271 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/FE/regtest-2 (259 of 274) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-as-1 (272 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 15.79 sec) he2_bug_disp.inp 0.144732E+03 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nmr-2 (246 of 274) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-spgr (273 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS C.inp -5.33863059845550 OK ( 12.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS (255 of 274) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-spgr (274 of 274) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/TAMC/regtest dimer.inp -31.336010780873725 OK ( 14.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/TAMC/regtest (254 of 274) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.21 sec) zro_print_atoms.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-spgr (274 of 274) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.19 sec) CH3OH_periodic.inp 2.456029 OK ( 1.12 sec) graphite.inp -1.073313 OK ( 8.14 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.13 sec) graphite_REPEAT.inp 0.006058 OK ( 7.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-properties/resp (245 of 274) done in 25.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 4.40 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 4.08 sec) vib-mixed.inp 2160.693948 OK ( 10.82 sec) dip-mixed.inp -17.248506334913014 OK ( 2.90 sec) vib-int-mixed.inp 2284.489403 OK ( 45.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ot-1-vib (224 of 274) done in 74.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sto H2O_t1.inp -75.65968909944311 OK ( 12.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-sto (264 of 274) done in 14.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171470 OK ( 9.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/Fist/regtest-gal19 (270 of 274) done in 12.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845322 OK ( 3.75 sec) opt-1.inp -.46916008E+03 OK ( 21.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-optbas (250 of 274) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-spgr copper.inp 225 OK ( 4.66 sec) quartz.inp 154 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-spgr (273 of 274) done in 13.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912359 OK ( 1.94 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912359 OK ( 1.78 sec) H2O-dft-ls-PROOT3.inp -17.031737715859993 OK ( 1.77 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 1.86 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 1.50 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156232 OK ( 1.95 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156232 OK ( 1.18 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156232 OK ( 1.17 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 1.13 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162669 OK ( 1.13 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 1.15 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 1.11 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156232 OK ( 1.15 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156232 OK ( 1.13 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156239 OK ( 1.17 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-dm-ls-scf-4 (266 of 274) done in 36.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 24.48 sec) Si-nlmos.inp 118.5296581662 OK ( 19.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-nlmo (268 of 274) done in 47.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719983 OK ( 17.37 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944019 OK ( 15.43 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944016 OK ( 14.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-ri-laplace-mp2-cubic (265 of 274) done in 50.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 7.67 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.59 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 8.21 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 27.21 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 7.34 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/NNP/regtest-1 (271 of 274) done in 63.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846595083 OK ( 11.64 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828299115 OK ( 10.86 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268145 OK ( 6.93 sec) Cubic_RPA_CH3.inp -7.414901056476069 OK ( 16.83 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950743 OK ( 9.81 sec) RPA_kpoints_H2O.inp -17.384612021186513 OK ( 92.82 sec) RPA_kpoints_H2O_batched.inp -17.384612021219358 OK ( 146.29 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519506 OK ( 21.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-rpa-cubic-scaling (175 of 274) done in 326.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784462 OK ( 25.67 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 46.37 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 8.15 sec) ice-block-diag-trustr.inp -137.557304501045280 OK ( 31.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-almo-trustr (267 of 274) done in 115.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524360432 OK ( 12.13 sec) H2O-hfx-identity.inp -75.70775582868831 OK ( 7.50 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303452683 OK ( 28.17 sec) H2O-hybrid-b3lyp.inp -76.15358900493878 OK ( 1.75 sec) CH-hfx-ri-mo.inp -37.91967383839885 OK ( 1.51 sec) CH-hfx-ri-rho.inp -38.26006228355958 OK ( 12.25 sec) CH3-ADMM.inp -7.36918928538345 OK ( 8.99 sec) CH3-hfx-converged.inp -7.21317273070623 OK ( 32.86 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949197406 OK ( 40.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-hfx-ri (269 of 274) done in 153.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 8.12 sec) h2_gapw_2-2.inp 4.08762365 OK ( 5.17 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 5.63 sec) h2_gapw_2-3.inp 6.34129968 OK ( 5.60 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 6.39 sec) h2_gapw_2-4.inp 10.57997133 OK ( 6.21 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 4.94 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 4.87 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 5.42 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 5.43 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 6.07 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 5.90 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 4.02 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 4.09 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 4.54 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 4.45 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 5.19 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 5.14 sec) h2o_gapw_2-2.inp -76.01197041050625 OK ( 6.45 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 6.52 sec) ch2_gapw_2-3.inp -38.91914381184154 OK ( 11.82 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 11.81 sec) ch2_gapw_pp_2-3.inp -6.51646227467086 OK ( 12.14 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 12.17 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 11.31 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 11.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/tests/QS/regtest-as-1 (272 of 274) done in 198.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-03-27_11-04-33 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=269.67, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=89.1916000000001, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=64.12080000000005, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=38.32599999999997, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=23.054000000000002, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=12.28, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3457 Total number of tests 3457 GREPME 0 0 3457 0 3457 X Summary: correct: 3457 / 3457; 44min Status: OK -------------------------------------------------------------------------- Regtest took 2625.00 seconds. -------------------------------------------------------------------------- Sat Mar 27 11:48:17 UTC 2021 *************************** testing ended ******************************** Reading tracefile coverage.info Summary coverage rate: lines......: 83.7% (358673 of 428382 lines) functions..: 74.3% (8440 of 11362 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=83.7, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=74.3, yerr=0 Uploading artifacts... done EndDate: 2021-03-27 11:51:13+00:00