StartDate: 2020-11-28 11:44:29+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 971f4a76691299ddc5202670f1b2667c7623409c CommitTime: 2020-11-28 00:10:14 +0100 CommitAuthor: Ole Schütt CommitSubject: Stabilize QS/regtest-dm-ls-scf-3/C_TRS4.inp 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: 971f4a76691299ddc5202670f1b2667c7623409c CommitTime: 2020-11-28 00:10:14 +0100 CommitAuthor: Ole Schütt CommitSubject: Stabilize QS/regtest-dm-ls-scf-3/C_TRS4.inp ========== 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 Nov 28 11:46:22 UTC 2020 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22 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: 971f4a76691299ddc5202670f1b2667c7623409c Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-11-28 00:10:14 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Stabilize QS/regtest-dm-ls-scf-3/C_TRS4.inp --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 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 115565 115565 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__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__SPFFT -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-4.3.4/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-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/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/sirius-7.0.0/include -std=c99 -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-4.3.4/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-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/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/sirius-7.0.0/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-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/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-2020.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.05.001/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/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/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/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/SpFFT-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.0/lib' LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -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 -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-rc17 (Development Version) ---------------------------- 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-2020-11-28_11-46-22/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 (0x00007ffeb436f000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007f5759b90000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f5759b3f000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f5759649000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f5759623000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f5759368000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f575932b000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007f5759322000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f5759316000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f5759141000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f5759125000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f5759102000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f57590ec000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f5758eca000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f5758ec0000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f5758bb7000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f5758b93000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f5758016000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f5757f97000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f5757cde000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f5757b8d000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f5757b61000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f5757b20000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f5757b06000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f5757abd000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f57578cb000) /lib64/ld-linux-x86-64.so.2 (0x00007f5759bc7000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007f57570d6000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f57570cb000) -------------------------------------------------------------------------- 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 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-2020-11-28_11-46-22/test/UNIT/parallel_rng_types_unittest (1 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/UNIT/parallel_rng_types_unittest (1 of 267) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/test/UNIT/memory_utilities_unittest (2 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/UNIT/memory_utilities_unittest (2 of 267) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/test/UNIT/libcp2k_unittest (3 of 267) Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/test/UNIT/grid_collocate_unittest (4 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-corr_dipm (5 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-gapw (6 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/UNIT/grid_collocate_unittest (4 of 267) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rs-dhft (7 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sos-mp2-lr (8 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rpa-lr (9 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/UNIT/libcp2k_unittest (3 of 267) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-lr (10 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-xastdp (11 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-negf (12 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-negf-fft (13 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-rpa-axk (14 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-rpa-rse (15 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-hirshfeld-2 (16 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-hirshfeld (17 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SIRIUS/regtest-1 (18 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-embed (19 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pod (20 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 4.19 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.79 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.91 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.87 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.84 sec) HeH-cdft-3.inp 1.197176182555 OK ( 1.12 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-hirshfeld (17 of 267) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-debug-1 (21 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615106 OK ( 4.24 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 2.38 sec) HeH-cdft-state-2.inp 1.849710970158 OK ( 5.18 sec) HeH-mixed-cdft-1.inp 204.357138289204 OK ( 1.53 sec) HeH-mixed-cdft-2.inp 154.149819064036 OK ( 1.46 sec) HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 1.46 sec) HeH-mixed-cdft-8.inp 204.357138289204 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-hirshfeld-2 (16 of 267) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-debug-2 (22 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143991 OK ( 10.66 sec) H2O-srLDAlrMP2.inp -14.953293495369529 OK ( 12.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rs-dhft (7 of 267) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-debug-3 (23 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753308 OK ( 22.23 sec) Cubic_RPA_RSE_H2.inp -1.174785704100757 OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-rpa-rse (15 of 267) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-diag (24 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661843 OK ( 20.10 sec) H2O-sos-mp2-lr.inp -16.861066997407864 OK ( 17.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sos-mp2-lr (8 of 267) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-1 (25 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405791634 OK ( 22.60 sec) RPA_AXK_H2O_svd.inp -17.230359322898636 OK ( 22.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-rpa-axk (14 of 267) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-2 (26 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 10.95 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 36.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-corr_dipm (5 of 267) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-3 (27 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260585 OK ( 15.21 sec) H2O-mp2-gpw-lr.inp -16.964068900720925 OK ( 8.02 sec) H2O-ri-mp2-lr.inp -16.861821881789226 OK ( 12.65 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036556 OK ( 22.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-lr (10 of 267) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-4 (28 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556686 OK ( 14.28 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022142 OK ( 6.93 sec) H2O-rpa-axk-lr.inp -16.840956522843918 OK ( 16.96 sec) H2O-rpa-cubic-lr.inp -16.867724875646552 OK ( 16.19 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482757037 OK ( 7.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rpa-lr (9 of 267) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-5 (29 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-negf li_chain.inp - OK ( 88.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-negf (12 of 267) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-debug (30 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 3.35 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 1.05 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.23 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 1.69 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.76 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.60 sec) H2O-32-xtb-ls-7.inp -92.315984880279359 OK ( 1.68 sec) H2O-32-xtb-ls-8.inp -92.315984903564399 OK ( 1.66 sec) H2O-xtb-tc2-1.inp -92.315984177510842 OK ( 1.72 sec) H2O-xtb-tc2-2.inp -92.315984177511353 OK ( 1.70 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.86 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.94 sec) h2o_vib.inp 1465.664690 OK ( 3.88 sec) tmol.inp -41.908538858132438 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-4 (28 of 267) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-strong (31 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 104.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-negf-fft (13 of 267) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-elpa-2 (32 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484167 OK ( 0.87 sec) H2O-elpa-redistribute-forced.inp -16.973327966484167 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-elpa-2 (32 of 267) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-5 (33 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SIRIUS/regtest-1 Au.inp -147.225566682675606 OK ( 26.61 sec) Fe.inp -253.637351900908982 OK ( 16.23 sec) Fe_dos.inp -253.637351900908982 OK ( 16.27 sec) He-full-potential.inp -2.834735418133360 OK ( 52.99 sec) SrVO.inp -156.376729567113472 OK ( 26.81 sec) LiF.inp -36.658529534327926 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SIRIUS/regtest-1 (18 of 267) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Pimd/regtest-1 (34 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.34 sec) h2o_rtp.inp -5.76549019124211 OK ( 12.71 sec) h2o_emd.inp -5.76683221354590 OK ( 7.94 sec) si8_wan.inp -14.36403406802527 OK ( 4.87 sec) si_kp.inp -14.75266668155253 OK ( 8.57 sec) tmol.inp -41.90853885813242 OK ( 1.63 sec) ch2o.inp -7.84456570305607 OK ( 0.37 sec) ch2o_print.inp -7.84456570305607 OK ( 0.55 sec) ch2o_cube.inp -7.84456570305607 OK ( 3.47 sec) ch2o_dens.inp -7.84456570305607 OK ( 3.12 sec) ch2o_loc.inp -13.55045387785824 OK ( 2.71 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.43 sec) si_print.inp -14.75266668154357 OK ( 7.72 sec) si_band.inp -14.75266668154357 OK ( 6.49 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.52 sec) graphite-stm.inp -7.91352193418849 OK ( 22.93 sec) si_dos.inp -14.75266668154357 OK ( 7.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-3 (27 of 267) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Pimd/regtest-2 (35 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 3.68 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 6.34 sec) H2O-field.inp - OK ( 27.60 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.62 sec) HF-field.inp -5.62817044142138 OK ( 3.41 sec) HF-field-gopt.inp -5.66007154675235 OK ( 1.85 sec) HF-field-debug.inp - OK ( 21.58 sec) HF-dfilter-debug.inp - OK ( 11.72 sec) HF-dfield-gopt.inp -5.66113975866154 OK ( 4.49 sec) HF-dfield.inp -5.66099020966660 OK ( 1.52 sec) HF-dfield-debug.inp - OK ( 10.81 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.26 sec) HF-loc-field-gopt.inp -5.66976248345445 OK ( 2.69 sec) HF-loc-field-debug.inp - OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-2 (26 of 267) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-grad (36 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 2.16 sec) He2H-cdft-state-1a.inp 1.594524947127 OK ( 4.49 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 8.70 sec) He2H-cdft-state-2a.inp 1.994632273681 OK ( 7.72 sec) He2H-cdft-state-2b.inp 1.852668458830 OK ( 3.80 sec) He2H-mixed-cdft-1.inp -6.84813719599700 OK ( 3.16 sec) He2H-mixed-cdft-2.inp -7.90368524211811 OK ( 3.32 sec) He2H-mixed-cdft-3.inp -5.78009324693144 OK ( 2.49 sec) He2H-mixed-cdft-4.inp -6.73674733905956 OK ( 13.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-5 (33 of 267) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kp-2 (37 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.76 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.74 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 3.10 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 11.52 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.89 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 3.24 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 2.52 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.31 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 52.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-debug (30 of 267) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-2 (38 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 71.75 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 78.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-debug-3 (23 of 267) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt-2 (39 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.20 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.57 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.02 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.35 sec) tmol.inp -41.90853885813242 OK ( 1.12 sec) h2.inp -1.03458111733093 OK ( 0.70 sec) h2_kab.inp -0.99816595710837 OK ( 0.73 sec) h2o-md.inp -185.14802701162782 OK ( 25.21 sec) h2o_str.inp -5.76547341028038 OK ( 8.44 sec) h2o-atprop.inp -185.16704903779492 OK ( 28.03 sec) h2o-atprop0.inp -187.45499307089003 OK ( 4.33 sec) si_geo.inp -14.55678348978411 OK ( 8.40 sec) si_kp.inp -14.75431646565681 OK ( 81.23 sec) h2o_dimer.inp -11.54506384130838 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-1 (25 of 267) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt-3 (40 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846678 OK ( 4.38 sec) He2-cdft-diag-1.inp -4.526329437291668 OK ( 5.05 sec) He2-cdft-diag-2.inp -4.526329530761013 OK ( 5.27 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 2.56 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.54 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 2.44 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 2.57 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 2.60 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 2.51 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112568877 OK ( 4.56 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417718978 OK ( 4.49 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790105087 OK ( 2.62 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520389 OK ( 31.67 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492840 OK ( 29.36 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075425703 OK ( 38.59 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178257 OK ( 34.48 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401315 OK ( 18.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-diag (24 of 267) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-p-efield (41 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715851 OK ( 31.95 sec) bn.inp -50.599959228811890 OK ( 56.04 sec) BNH2-sheet.inp -13.641848377424100 OK ( 44.12 sec) FH-chain.strong.inp -98.638850796748471 OK ( 8.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-strong (31 of 267) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-stress (42 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 26.87 sec) hellium-pbe-4A.inp -4.96152027219930 OK ( 52.71 sec) hellium-pbe-5A.inp -4.96149931115192 OK ( 38.06 sec) ethylene-pbe-4A.inp -26.56120428945649 OK ( 33.23 sec) furane-pbe-4A.inp -80.83277823390674 OK ( 90.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pod (20 of 267) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-rpa (43 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.43 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.31 sec) H2O-B3LYP-full.inp 519.822873 OK ( 14.47 sec) H2O-B3LYP-full-restart.inp - OK ( 1.96 sec) CO-PBE0.inp 519.471902 OK ( 10.42 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 20.35 sec) H2O-32-ot_solver.inp 500.422869 OK ( 45.33 sec) Ne-pbc-truncated.inp 890.773794 OK ( 7.40 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 9.80 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 6.61 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 8.60 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 9.31 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 42.10 sec) CH3-PBE-uks.inp 265.243341 OK ( 39.87 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 6.21 sec) Ar-HF-2p-SOC-os.inp 261.347682 OK ( 7.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-xastdp (11 of 267) done in 249.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kg (44 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 25.52 sec) h2o_polar.inp 0.164538039002E+02 OK ( 31.94 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 18.30 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 23.96 sec) h2o_gga.inp 0.163373158129E+02 OK ( 65.68 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 78.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-debug-1 (21 of 267) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ec (45 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918411 OK ( 19.66 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918415 OK ( 20.80 sec) CH3-BP-CAUCHY.inp -7.34857884918412 OK ( 20.87 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959302 OK ( 12.44 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 21.16 sec) H2O-ADMMP-OPTX.inp -16.84585714177490 OK ( 7.27 sec) O2-triplet-ADMMS.inp -31.32005439226340 OK ( 54.05 sec) MD-1.inp -8.05212222523893 OK ( 51.18 sec) H2-geo-ALL.inp -1.15560300364781 OK ( 26.56 sec) MD-2-ALL.inp -8.05318571872185 OK ( 36.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-gapw (6 of 267) done in 278.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-4 (46 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 78.80 sec) ice.inp -46.31849039724638 OK ( 22.48 sec) ice2.inp -46.30633640910413 OK ( 61.87 sec) Ru_geo.inp -7.01246011344155 OK ( 51.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/xTB/regtest-5 (29 of 267) done in 218.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-8 (47 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331278175E+02 OK ( 74.84 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 74.63 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 30.85 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 89.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-debug-2 (22 of 267) done in 273.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-2-3 (48 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170608E-01 OK ( 8.75 sec) H2O_stress_numdiag_mme.inp 7.69448732259E-02 OK ( 12.18 sec) H2_stress_num.inp -3.92969741304E+00 OK ( 21.09 sec) H2_stress_num_mme.inp -1.10026731244E+00 OK ( 12.37 sec) CH3_stress_an.inp 1.66383005249E+01 OK ( 24.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-stress (42 of 267) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sccs-3 (49 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 27.35 sec) ch2o_t2.inp 0.241502E+00 OK ( 36.01 sec) ch2o_t3.inp 0.182932E+00 OK ( 22.47 sec) ch2o_t4.inp 0.241502E+00 OK ( 15.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt-3 (40 of 267) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-5 (50 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106031244 OK ( 34.49 sec) H2O_grad_gpw.inp -16.990049611857945 OK ( 29.11 sec) H2_H2_no_freeHFX.inp -2.307711033963873 OK ( 11.73 sec) O2_dyn.inp -31.519148246527749 OK ( 13.51 sec) O2_dyn_mme.inp 0.50585576 OK ( 37.04 sec) CH_dyn_screen.inp -5.700371305131794 OK ( 21.30 sec) MOM_MP2_geoopt.inp -13.969020199565268 OK ( 21.07 sec) H2O_MD_mme.inp -17.056807611801180 OK ( 25.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-grad (36 of 267) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx (51 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 26.97 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110145 OK ( 32.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sccs-3 (49 of 267) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-2 (52 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 2.24 sec) H2O-sl.inp -16.68704759379970 OK ( 3.34 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 2.53 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 3.59 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 2.58 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-2 (52 of 267) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-7-1 (53 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375806 OK ( 14.56 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243941 OK ( 12.66 sec) RI_RPA_CH3.inp -7.415612316029152 OK ( 20.01 sec) RI_RPA_H2O_SYRK.inp -17.145691221375806 OK ( 14.77 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 7.45 sec) RI_RPA_H2O_minimax.inp -17.145691263471008 OK ( 15.09 sec) RI_RPA_H2O_PBE0.inp -17.122863632433322 OK ( 15.65 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055344 OK ( 20.91 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747288 OK ( 8.08 sec) RI_RPA_H2O_svd.inp -17.145632690184613 OK ( 14.62 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844975 OK ( 12.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-rpa (43 of 267) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mom-2 (54 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kg H2_MD.inp -3.154884774037061 OK ( 29.21 sec) H2_MD-2.inp -3.154887174585772 OK ( 22.24 sec) H2_MD-3.inp -2.128219668105987 OK ( 15.97 sec) H2-libxc.inp -3.045353063882916 OK ( 1.46 sec) H2-libxc-ot.inp -3.045353063674077 OK ( 5.79 sec) H2-libxc-diag.inp -3.045353063886818 OK ( 3.13 sec) geo-phase-1.inp -2.229629129410888 OK ( 36.04 sec) geo-phase-2.inp - OK ( 0.29 sec) H2_KG-1.inp -3.085715087444312 OK ( 1.75 sec) H2_KG-2.inp -3.226998209268835 OK ( 6.15 sec) H2_H2O-xcLC.inp -18.143825548681086 OK ( 3.51 sec) H2_H2O-xcLLP.inp -18.143534965542152 OK ( 3.39 sec) H2_H2O-xcPW86.inp -18.143043341041924 OK ( 3.55 sec) H2_H2O-xcPW91.inp -18.142668217740297 OK ( 3.54 sec) H2_H2O-xcT92.inp -18.143724635395195 OK ( 3.53 sec) H2_H2O_ks.inp -18.130229623675486 OK ( 11.43 sec) H2_H2O_lsks.inp -18.130225855669281 OK ( 8.50 sec) H2-none.inp -3.359680081154337 OK ( 4.75 sec) H2_H2O-vdW.inp -18.149003391709460 OK ( 3.37 sec) H2_H2O-lri.inp 0.00011458 OK ( 15.38 sec) H2_H2O-kglri.inp -18.315742971974871 OK ( 16.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kg (44 of 267) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gw (55 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 49.01 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 48.62 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.57 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 5.14 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 6.58 sec) w512_pint_piglet.inp 218.99114652708909 OK ( 37.19 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 8.38 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 8.79 sec) w512_pint_qtb_fp1-1.restart 8.5170440538047920 OK ( 9.51 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.68 sec) he32_density.inp -2.1415575929544138E-005 OK ( 10.52 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.66 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.27 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 30.43 sec) water-in-helium-striding.inp 9.2149634888323367E-002 OK ( 29.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Pimd/regtest-2 (35 of 267) done in 321.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rel (56 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 3.99 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 10.40 sec) H2_H2O_ecprim.inp -18.407102543305900 OK ( 6.40 sec) 2H2O_ecmao.inp -34.083890171069775 OK ( 23.46 sec) 2H2O_ecmao2.inp -34.502458683328022 OK ( 152.53 sec) H2O_ec.inp -17.262953794247288 OK ( 4.74 sec) HF_ec_dipole.inp -24.891706036834918 OK ( 12.88 sec) HF_ec_field.inp -24.890870603139039 OK ( 13.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ec (45 of 267) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-qps (57 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.24 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.35 sec) h2o_pint_qs_nve.inp -17.137404051037006 OK ( 22.81 sec) h2o_pint_qs_nose.inp -17.129537082566600 OK ( 22.63 sec) h2o_pint_qs_nose_restart.inp -17.129536882732609 OK ( 23.16 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.23 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.23 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.24 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.23 sec) he32_only.inp -2.1415575929544138E-005 OK ( 57.54 sec) he32_only_restart.inp -1.4377236656991880E-005 OK ( 54.57 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 56.19 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 54.70 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 54.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Pimd/regtest-1 (34 of 267) done in 399.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sccs-1 (58 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 47.84 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 42.08 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 91.45 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 71.55 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 53.81 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 41.82 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 36.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt-2 (39 of 267) done in 390.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kp-1 (59 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564015 OK ( 5.74 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855219 OK ( 8.03 sec) evGW_H2O_PBE.inp -17.052437673821750 OK ( 6.33 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855177478 OK ( 15.90 sec) evGW_OH_PBE.inp -16.414920515695183 OK ( 10.31 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185048791 OK ( 5.57 sec) G0W0_H2O_PBE_periodic.inp -17.144843116441674 OK ( 36.40 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 4.57 sec) evGW_OH_PBE_svd.inp -16.452864482283150 OK ( 9.94 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671164993 OK ( 5.88 sec) scGW0_H2O_PBE.inp -17.118441200805236 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gw (55 of 267) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kp-3 (60 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328587 OK ( 3.40 sec) H2O_pao_exp.inp -17.202700832967732 OK ( 20.37 sec) H2O_pao_fock.inp -17.202700809208160 OK ( 44.10 sec) H2O_pao_rotinv.inp -17.202692126955743 OK ( 110.25 sec) H2O_pao_eq_prim.inp -17.202700829854223 OK ( 1.65 sec) H2O_pao_gth.inp -17.202684748185909 OK ( 47.48 sec) H2O_pao_exp_cluster.inp -17.202700830166592 OK ( 1.94 sec) H2O_pao_exp_cluster_sp.inp -17.202701721759507 OK ( 1.54 sec) H2O_pao_exp_sp.inp -17.202700041316660 OK ( 1.41 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 44.70 sec) H2O_pao_exp_hybrid.inp -17.202700830086563 OK ( 8.92 sec) H2O_pao_fock_hybrid.inp -17.202700806800927 OK ( 14.73 sec) H2O_pao_rotinv_hybrid.inp -17.202694074016282 OK ( 40.09 sec) H2O_pao_gth_hybrid.inp -17.202681595947020 OK ( 5.42 sec) H2O_ref2.inp -17.202822380855963 OK ( 3.21 sec) H2O_pao_rotinv_restart.inp -17.202811347238683 OK ( 3.42 sec) H2O_pao_check_grad.inp - OK ( 25.08 sec) H2O_pao_mixing.inp -17.204697953018201 OK ( 32.47 sec) H2O_pao_minimal.inp -17.140031230471113 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-2 (38 of 267) done in 427.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-slab (61 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 28.13 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606788 OK ( 32.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sccs-1 (58 of 267) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-pseudo (62 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 3.83 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 3.80 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 4.01 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 5.59 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 5.76 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 4.06 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 4.18 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 4.27 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.21 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.59 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.55 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.76 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.35 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.70 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.65 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.64 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 3.78 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 3.94 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.91 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 3.91 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 4.20 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 4.21 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 6.18 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 3.89 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 3.96 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 3.94 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 3.87 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 3.94 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 4.14 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 4.18 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 4.12 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 4.05 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 4.21 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 4.34 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 4.38 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 9.01 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 9.23 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 10.01 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 10.02 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 7.86 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 17.97 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 6.52 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 6.93 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.53 sec) UO2-4x4x4-core-shell-debug.inp 0.000002483712 OK ( 4.25 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.54 sec) UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 2.80 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.38 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.64 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.37 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.39 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.43 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.44 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-7-1 (53 of 267) done in 249.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-scc (63 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 38.73 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505702 OK ( 39.37 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 50.30 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 66.09 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153640 OK ( 56.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mom-2 (54 of 267) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-scc-2 (64 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 2.64 sec) H2O-6.inp -17.14603641519601 OK ( 0.99 sec) H2-geo-1.inp -0.58531808518216 OK ( 2.01 sec) H2-geo-2.inp -1.12365243716355 OK ( 8.17 sec) H2-geo-3.inp -1.12364549811055 OK ( 5.86 sec) H2-geo-4.inp -1.09108573600833 OK ( 20.21 sec) H2-geo-5.inp -1.15154865139498 OK ( 39.56 sec) Cu.inp -64.51883502594866 OK ( 4.74 sec) H2O-debug-1.inp -8.12084591824402 OK ( 7.40 sec) H2O-debug-2.inp -16.00183627257294 OK ( 3.50 sec) H2O-debug-3.inp -15.74262975093200 OK ( 2.04 sec) H2O-debug-4.inp -15.74262975093200 OK ( 2.20 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 12.90 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 24.32 sec) H2O-debug-7.inp -34.01122049555231 OK ( 21.82 sec) C2H4-meta.inp -14.34735860769572 OK ( 2.40 sec) test-pdb.inp -115.77996962551734 OK ( 7.35 sec) H2O+SC.inp - OK ( 4.36 sec) spin_restraint.inp -4.63868802467649 OK ( 6.32 sec) H2O-meta_g.inp -17.16168353866055 OK ( 12.32 sec) H2O-meta_hydro.inp -77.65379785769029 OK ( 11.91 sec) H2O-7.inp -17.14737299451027 OK ( 4.10 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 3.06 sec) H2O_wavelet_free2.inp -16.58217277110834 OK ( 3.06 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 2.66 sec) NO2-EFG-1.inp 0.2895206349742292E+00 OK ( 2.68 sec) H2O-8.inp -16.99998002341155 OK ( 2.22 sec) H2O-9.inp -17.16151288984372 OK ( 13.99 sec) H.inp -0.40345508311902 OK ( 2.56 sec) basis_none_1.inp -17.10569678759881 OK ( 26.24 sec) basis_none_2.inp -17.11076726695871 OK ( 19.39 sec) cell-1.inp -21.0495583581 OK ( 2.38 sec) cell-2.inp -21.0496558677 OK ( 2.04 sec) He3_multi_ddapc.inp -7.33496694421323 OK ( 3.48 sec) N.inp -9.66927782045864 OK ( 2.28 sec) N_notfixedMM.inp -9.66080047890017 OK ( 2.16 sec) h2o-otdiag.inp -17.09951347031032 OK ( 6.13 sec) h2o-diag.inp -16.10105776251674 OK ( 0.99 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 2.46 sec) h2o-otdiag-lsd.inp -12.43939517338337 OK ( 6.53 sec) H2O-extpot.inp -17.140002715568478 OK ( 9.22 sec) H-extpot.inp 0.367583149161672 OK ( 2.72 sec) H2O-analytic_vee.inp -17.165089831920739 OK ( 10.85 sec) H2O-read_cube.inp -17.165069594404368 OK ( 7.22 sec) 2H2O_meta_welltemp.inp -34.16302155139668 OK ( 7.62 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 4.23 sec) H2O-gapw.inp -17.13880431623733 OK ( 5.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-4 (46 of 267) done in 388.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-debug (65 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861105 OK ( 6.08 sec) H2O-field-gopt-lsd.inp -16.84348812829905 OK ( 10.37 sec) H2O-field.inp -15.90320150373303 OK ( 1.60 sec) H2O-field-lsd.inp -15.92914916395204 OK ( 2.82 sec) HF-field.inp -24.70767796237129 OK ( 15.57 sec) HF-field-gopt.inp -24.70292863028820 OK ( 46.12 sec) HF-field-debug.inp - OK ( 82.44 sec) HF-dfilter-debug.inp - OK ( 35.59 sec) HF-dfield-gopt.inp -24.70417205608742 OK ( 33.91 sec) HF-dfield.inp -24.70404339826433 OK ( 16.87 sec) HF-dfield-debug.inp - OK ( 60.99 sec) HF-loc-field.inp -24.70412191165757 OK ( 18.78 sec) HF-loc-field-gopt.inp -24.72100063320968 OK ( 52.17 sec) HF-loc-field-debug.inp - OK ( 39.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-p-efield (41 of 267) done in 431.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-3 (66 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.60 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.59 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 1.07 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-debug (65 of 267) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot (67 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360942751 OK ( 77.44 sec) H2O_H2_pbe_mp2.inp -18.317851232516229 OK ( 74.48 sec) H2O_H2_pbe_rpa_restart.inp -18.361085676983127 OK ( 15.07 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805931615 OK ( 99.53 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711902 OK ( 18.92 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558166 OK ( 19.15 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244855 OK ( 39.51 sec) H2O_H2_pbe_grid.inp -18.324624974104761 OK ( 71.34 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387270 OK ( 17.31 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378190 OK ( 17.78 sec) H_H_given_embed.inp -0.490806789474796 OK ( 5.62 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017163746 OK ( 134.53 sec) H2O_H2_pbe_FAB.inp -18.382658542702735 OK ( 91.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-embed (19 of 267) done in 691.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-1 (68 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 10.40 sec) hcn_ts_r.inp 0.0841824083 OK ( 10.63 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 8.48 sec) hcn_ts_fix_e.inp -0.0641024064 OK ( 22.46 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 20.91 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 22.02 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 22.08 sec) hcn_md.inp -16.50121471895451 OK ( 12.69 sec) hcn_meta_coord.inp -16.65113632013796 OK ( 15.19 sec) hcn_meta_chaincoord.inp -16.64019903493603 OK ( 14.93 sec) hcn_meta_chaincoord_kind.inp -16.64019903493603 OK ( 14.24 sec) H2O_meta_pop.inp -17.15519749624391 OK ( 16.59 sec) H2O_meta_langevin.inp -17.16840567753270 OK ( 21.11 sec) Au13ico_mtd.inp -433.32355790140701 OK ( 81.96 sec) Au12_rmsd_AB_mtd.inp -397.79481882157694 OK ( 56.61 sec) Au12_rmsd_A_mtd.inp -397.77606915974820 OK ( 56.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-2-3 (48 of 267) done in 417.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-2-1 (69 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kp-3 cc1.inp -45.38964266770485 OK ( 161.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kp-3 (60 of 267) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rtp-3 (70 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089186 OK ( 5.10 sec) H2O-hfx-2.inp -75.88215405089183 OK ( 4.86 sec) H2O-hfx-3.inp -75.90339016479574 OK ( 4.61 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 15.47 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 13.26 sec) H2O_pw.inp -3.7204188635 OK ( 8.09 sec) H2O_pw_a.inp -3.7270114713 OK ( 7.51 sec) H2O_pw_b.inp -1.9046706475 OK ( 6.87 sec) 4H2O-disk.inp -301.75610704461872 OK ( 19.37 sec) 4H2O-mix-disk-ram.inp -301.75610704461872 OK ( 19.67 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461872 OK ( 46.95 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 48.32 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 36.62 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 35.30 sec) H2O-hfx-atprop.inp -16.95511512921455 OK ( 4.54 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 28.71 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 12.51 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496803 OK ( 12.03 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 28.09 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 36.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx (51 of 267) done in 407.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-vdw-corr-3 (71 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rel h2o-1.inp -75.93975427735172 OK ( 13.50 sec) h2o-2.inp -75.93978939362761 OK ( 13.45 sec) h2o-3.inp -75.94409355464217 OK ( 48.48 sec) h2o-4.inp -75.95928403979050 OK ( 52.60 sec) h2o-5.inp -75.51398967247744 OK ( 43.63 sec) Hg_rel.inp -19596.66535608307458 OK ( 123.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rel (56 of 267) done in 299.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-opt (72 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589271 OK ( 21.47 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460367 OK ( 92.40 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 6.25 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 7.97 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 55.51 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257277 OK ( 74.51 sec) O2-triplett-ADMMS.inp -31.21968910677120 OK ( 12.97 sec) H2O-ADMMS-OPTX.inp -16.85655784132820 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-qps (57 of 267) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-block (73 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 1.08 sec) si8_broy_stm.inp -30.92831595126396 OK ( 13.04 sec) si8_broy_wc.inp 1902.3461990866 OK ( 9.84 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 11.24 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 11.37 sec) si8_broy_dav_t300.inp -30.97124289408569 OK ( 18.84 sec) si8_broy_dav_t300_r.inp -31.06536104796989 OK ( 27.49 sec) si8_broy_dav_t5000_r.inp -31.15851464064777 OK ( 17.93 sec) si8_broy_dav_t300_lsd.inp -30.97300207097184 OK ( 29.26 sec) si8_broy_std_md.inp -31.06548770703455 OK ( 44.82 sec) si8_broy_dav_md.inp -31.07283550686639 OK ( 49.73 sec) si8_broy_davsparse_md.inp -31.06607603274009 OK ( 48.67 sec) si8_broy_ch.inp -30.95911274385506 OK ( 35.23 sec) mao_1.inp -34.30168601758660 OK ( 24.93 sec) mao_2.inp -34.30168601758660 OK ( 24.61 sec) mao_3.inp -34.30168601758660 OK ( 24.24 sec) mao_4.inp -16.76483187199721 OK ( 23.98 sec) mao_5.inp -17.15424637321081 OK ( 7.07 sec) local_energy.inp -34.30165995965521 OK ( 9.39 sec) local_stress.inp -31.06560242697204 OK ( 56.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-8 (47 of 267) done in 503.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ls-rtp (74 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650711 OK ( 17.25 sec) si8_kerker.inp -31.15224294859111 OK ( 17.74 sec) si8_pulay.inp -31.16058546019472 OK ( 18.83 sec) si8_broy.inp -31.14863007620932 OK ( 19.01 sec) si8_pulay_md.inp -31.16148751713601 OK ( 75.38 sec) si8_pulay_skip.inp -31.16145405092681 OK ( 32.14 sec) si8_pulay_reduce.inp -31.16058546019442 OK ( 17.19 sec) si8_pulay_restore.inp -31.16058546019472 OK ( 17.51 sec) si8_pulay_inverse.inp -31.16058546019473 OK ( 16.74 sec) si8_pulay_inv_dbcsr.inp -31.16058546019008 OK ( 18.04 sec) si8_pulay_off.inp -33.01431207828274 OK ( 18.03 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986715 OK ( 18.11 sec) si8_pulay_mocubes.inp -31.16058546019472 OK ( 18.20 sec) si7c_kerker_test4.inp -32.89092890929135 OK ( 19.41 sec) si7c_kerker_test4_nopmix.inp -32.96309487122825 OK ( 19.37 sec) si7c_pulay_gapw.inp -32.83710556026520 OK ( 26.77 sec) si7c_broy_gapw.inp -32.76991775845809 OK ( 30.05 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208418 OK ( 35.38 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738999 OK ( 7.31 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873953 OK ( 36.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-5 (50 of 267) done in 491.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/SE/regtest-force-mixing (75 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 1.37 sec) H+.TI.inp 0.01842623370778 OK ( 1.35 sec) He2H-.inp -0.64219584186814 OK ( 1.14 sec) H+-bloechl.inp 0.01842328533387 OK ( 0.92 sec) He2H-bloechl-md.inp -0.53855807719400 OK ( 2.13 sec) He2H-bloechl.inp -0.33998448719759 OK ( 0.97 sec) H2O-bloechl.inp -17.15579833529073 OK ( 6.55 sec) H2O-bloechl-Spl.inp -17.15578542650801 OK ( 6.65 sec) H2O-bloechl-restraint.inp -17.14839328266453 OK ( 8.00 sec) CN.inp 0.751382 OK ( 1.26 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 9.48 sec) 2H2O_bsse.inp -0.000221 OK ( 3.12 sec) 2H2O_bsse_r.inp -0.000221 OK ( 2.09 sec) 3H2O_bsse.inp -1.271011 OK ( 5.05 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 5.28 sec) OH-H2O-bsse.inp -0.112213 OK ( 15.35 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 2.79 sec) H2O-langevin-2.inp -17.14566019286761 OK ( 1.93 sec) H2O-ref-1.inp -17.14023455320292 OK ( 4.10 sec) H2O-ref-2.inp -17.14023455845743 OK ( 2.11 sec) H2O-ata.inp -17.14619630850893 OK ( 2.51 sec) CN-lowdin.inp 1.000000 OK ( 1.04 sec) H-ROKS.inp -0.47437344093798 OK ( 1.56 sec) N-ROKS.inp -9.72861898224378 OK ( 1.85 sec) O2-ROKS.inp -31.86289250218330 OK ( 6.25 sec) H+solv1.inp -0.10460403923644 OK ( 4.95 sec) H2O-solv.inp -14.76967241543187 OK ( 5.28 sec) H2O-solv2.inp -14.76967241543187 OK ( 5.46 sec) H2O-xc_none.inp -13.34544293762801 OK ( 4.18 sec) dynamics.inp -15.53408184325204 OK ( 1.02 sec) CH3OH.inp - OK ( 1.14 sec) rsgrid-dist-2.inp -17.15330028606845 OK ( 5.54 sec) rsgrid-dist-3.inp -16.47649111001180 OK ( 5.65 sec) dynamics-2.inp -17.19699427513600 OK ( 5.42 sec) ghost_overlap.inp -17.10554013359483 OK ( 3.69 sec) ghost_overlap_vdw.inp -17.10561530430212 OK ( 3.76 sec) NO2-mulliken.inp 1.000000 OK ( 6.91 sec) NO2-lowdin.inp 1.000000 OK ( 7.05 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053484 OK ( 1.81 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242787 OK ( 12.40 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577836 OK ( 34.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-3 (66 of 267) done in 230.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-xc (76 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 1.70 sec) NO2_lsd.inp -41.80953286582680 OK ( 5.81 sec) Ar-2.inp -21.04944231395036 OK ( 1.73 sec) Ar-3.inp -21.04610871679216 OK ( 1.34 sec) H2O_tddfpt.inp - OK ( 8.91 sec) H2O-tddfpt-saop.inp -17.25120086999110 OK ( 20.29 sec) Ar-4.inp -21.02354170107168 OK ( 3.09 sec) Ar-5.inp -20.99356122927982 OK ( 1.47 sec) pyridine.inp -57.88808976772958 OK ( 3.73 sec) Ar-12.inp -20.98454527375588 OK ( 0.73 sec) Ar-6.inp -63.10192148105104 OK ( 1.21 sec) Ar-7.inp -63.10192148105123 OK ( 1.24 sec) Ar-8.inp -63.10192148105122 OK ( 1.18 sec) Ar-9.inp -63.29915444324045 OK ( 2.01 sec) Ar-10.inp -63.29916456439261 OK ( 1.56 sec) Ar-11.inp -63.29916456439260 OK ( 1.51 sec) Ar-13.inp -21.19887770475323 OK ( 3.39 sec) K2.inp -0.37652979317666 OK ( 3.39 sec) H2.inp -1.06345574964566 OK ( 0.64 sec) H2O-geoopt.inp -17.15265559026900 OK ( 4.11 sec) H2O-fixed.inp -17.15247383327696 OK ( 3.91 sec) h2o_dip_berry.inp 2.91646301 OK ( 1.24 sec) h2o_dip_iso.inp 2.88539751 OK ( 1.20 sec) H2-inpp.inp - OK ( 0.81 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.34 sec) core_pp_1.inp -17.06757316686468 OK ( 0.62 sec) core_pp_2.inp -16.52445511182570 OK ( 0.93 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.25 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.65 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.76 sec) H2O-none.inp -17.64549062000245 OK ( 0.46 sec) H2O-noheader.inp -17.64549062000245 OK ( 0.57 sec) h4.t1.inp -2.09271001057910 OK ( 1.05 sec) h4.t2.inp -1.16908577343932 OK ( 1.54 sec) h4.t3.inp -2.02728809228925 OK ( 1.44 sec) h4.t4.inp 2.20545334174384 OK ( 1.40 sec) h4.t5.inp -2.09271001057910 OK ( 1.04 sec) h2.t1.inp -1.13667556232085 OK ( 13.39 sec) h2.t2.inp -1.13667556232085 OK ( 13.04 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 52.80 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.10 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 2.17 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 2.15 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 2.02 sec) Ne_debug.inp -34.33457110264347 OK ( 5.66 sec) ghost_md.inp 0.00000000000000 OK ( 5.37 sec) hf.inp -19.51410572465912 OK ( 0.60 sec) He_PBE.inp -1.14398524502662 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-1 (68 of 267) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-wfn-fitting (77 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672482 OK ( 80.28 sec) H2plus2_implicit_md.inp -0.480570779548552 OK ( 55.20 sec) Hplus_dbl_cstr_md.inp -0.240556884153797 OK ( 29.75 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 32.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-2-1 (69 of 267) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt (78 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.55 sec) ch2o-2.inp -5.75087368892706 OK ( 0.21 sec) ch2o-3.inp -5.75463060809440 OK ( 0.90 sec) H+.inp 0.23499952945092 OK ( 1.36 sec) ch2o-4.inp -5.75087369849489 OK ( 0.66 sec) ch2o-5.inp -5.75463063389092 OK ( 2.63 sec) ch2o.inp -5.75087391751537 OK ( 0.18 sec) ch2o-r.inp -5.75087391754637 OK ( 0.13 sec) ch2o-p.inp -5.75087391754637 OK ( 0.22 sec) co.inp -5.04980895105760 OK ( 0.14 sec) h2o-1.inp -130.55701160134799 OK ( 4.63 sec) h2o-2.inp -130.54671457543003 OK ( 3.69 sec) h2o-3.inp -130.53135445145833 OK ( 4.79 sec) h2o-4.inp -130.55701202522701 OK ( 4.70 sec) h2o.inp -130.41378131485655 OK ( 1.97 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.64 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.37 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.31 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.41 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.38 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.28 sec) h2o-5.inp -130.55701160134799 OK ( 5.71 sec) test-lsd.inp -5.75878702495211 OK ( 1.83 sec) fa_atprop.inp -5.75463073188988 OK ( 0.52 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.15 sec) h2o_atprop.inp -130.55609411129302 OK ( 15.02 sec) h2o_md.inp -130.43511524968505 OK ( 8.90 sec) h2o_emd.inp -4.06522754234820 OK ( 6.20 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.24 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 7.78 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 4.37 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.44 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.45 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.68 sec) h2o_disp3.inp -130.76542984866683 OK ( 12.30 sec) h2o-6.inp -131.25337252595810 OK ( 12.51 sec) h2o-7.inp -131.26536755467669 OK ( 18.96 sec) h2o-atprop1.inp -130.77763634728424 OK ( 21.82 sec) h2o-atprop2.inp -131.68099550861825 OK ( 22.56 sec) h2o-atprop3.inp -131.33465894123026 OK ( 11.14 sec) c_kp1.inp -13.76936383448731 OK ( 27.34 sec) c_kp2.inp -13.76786043591554 OK ( 19.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-scc (63 of 267) done in 267.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt-stda (79 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.91 sec) geo_opt_cg_2pnt.inp -35.282422123859611 OK ( 0.98 sec) geo_opt_cg_fit.inp -35.282422125840093 OK ( 2.21 sec) geo_opt_cg_gold.inp -35.282422125930694 OK ( 1.92 sec) geo_opt_lbfgs.inp -35.282422125160885 OK ( 0.65 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.52 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340690 OK ( 2.15 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 6.06 sec) cell_opt_direct_lbfgs.inp -35.644084204265283 OK ( 0.98 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653457 OK ( 5.83 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152034608 OK ( 3.89 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939904 OK ( 8.33 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205412547 OK ( 7.18 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084195688301 OK ( 2.68 sec) cs_geo_opt_bfgs.inp -34.165775691654943 OK ( 1.07 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241922 OK ( 1.21 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 3.23 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 3.13 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.49 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 1.59 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049055 OK ( 1.67 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578641 OK ( 5.67 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212221 OK ( 0.66 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 2.99 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702698112 OK ( 2.25 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426090 OK ( 4.89 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865820903 OK ( 3.91 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395782490263 OK ( 2.14 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265531 OK ( 1.53 sec) cell_sym_cubic.inp -129.122479134467710 OK ( 4.49 sec) cell_sym_hexagonal.inp -129.052065318845564 OK ( 5.15 sec) cell_sym_monoclinic.inp -129.286370337215317 OK ( 5.16 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702949290 OK ( 4.63 sec) cell_sym_none.inp -129.286370322639556 OK ( 5.12 sec) cell_sym_orthorhombic.inp -129.286369453629675 OK ( 4.70 sec) cell_sym_rhombohedral.inp -129.034371050831453 OK ( 3.81 sec) cell_sym_tetragonal_ab.inp -129.236924374202971 OK ( 3.94 sec) cell_sym_tetragonal_ac.inp -129.221951269888592 OK ( 3.67 sec) cell_sym_tetragonal_bc.inp -129.123186086819146 OK ( 3.67 sec) cell_sym_tetragonal.inp -129.236924374202971 OK ( 4.37 sec) cell_sym_triclinic.inp -129.286370322639556 OK ( 4.77 sec) cell_opt_constraint_none.inp -1210.562919202424382 OK ( 4.10 sec) cell_opt_constraint_xy.inp -1210.460826328136363 OK ( 4.73 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-opt (72 of 267) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-libxc (80 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.94 sec) C2H4.inp -13.40449179131765 OK ( 5.58 sec) He2_ddapc_constraint.inp -5.12409717641036 OK ( 6.99 sec) He2_ddapc_constraint-2.inp -45.93922193287383 OK ( 6.67 sec) He2_ddapc_constraint-3.inp -6.83736408164524 OK ( 9.29 sec) He2_none.inp -5.14307655580264 OK ( 3.78 sec) He2_none_full_all.inp -5.14633419449012 OK ( 8.39 sec) He2_none_full_single.inp -5.14635296460510 OK ( 7.49 sec) He2_none_full_inverse.inp -5.14635321504767 OK ( 7.45 sec) He2_lumos.inp - OK ( 18.21 sec) H2O-geo-ot-evals.inp -16.79779859561356 OK ( 2.96 sec) H2O-geo-ot-mols.inp -33.56384349082639 OK ( 5.39 sec) H2O-geo-ot-pdos.inp -17.11010057083345 OK ( 10.56 sec) H2O-geo-pdos.inp -17.11090886162147 OK ( 8.79 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 13.46 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083353 OK ( 15.01 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 13.54 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 8.25 sec) sic_ddapc_rt.inp -13.49756236386816 OK ( 3.55 sec) He2_ddapc_constraint-4.inp -5.11306984458342 OK ( 6.53 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 45.58 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115975 OK ( 22.88 sec) sic_energy.inp -16.68885651353140 OK ( 1.56 sec) C2H4-elf.inp -13.40989428421631 OK ( 3.91 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.55 sec) He_a_xz.inp -2.79892418663801 OK ( 0.55 sec) He_a_yz.inp -2.79892418663801 OK ( 0.48 sec) He_a_xy.inp -2.79892418663801 OK ( 0.47 sec) He_a_x.inp -2.79892988624922 OK ( 0.50 sec) He_a_y.inp -2.79892988624923 OK ( 0.54 sec) He_a_z.inp -2.79892988624923 OK ( 0.58 sec) H2O-geo-dos-1.inp -17.11090886164498 OK ( 8.68 sec) H2O-geo-dos-2.inp -17.11090886164498 OK ( 8.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot (67 of 267) done in 278.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-2-2 (81 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.07 sec) base2.inp -4.08611630192434 OK ( 21.13 sec) base3.inp -4.08519715577319 OK ( 38.69 sec) str1.inp -4.08612900850098 OK ( 16.36 sec) str2.inp -32.67544573650539 OK ( 104.07 sec) str3.inp -4.08521550626912 OK ( 112.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-scc-2 (64 of 267) done in 299.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-1 (82 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055963 OK ( 10.18 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 6.74 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 3.85 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 4.20 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 7.39 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 1.89 sec) H2O-ls-emd-scf-restart.inp -17.08906866055963 OK ( 2.66 sec) H2O-ls-emd-mcweeny.inp -17.08906866055964 OK ( 8.53 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336600 OK ( 2.99 sec) emd-KG.inp -18.11820168769541 OK ( 5.37 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 4.93 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 4.49 sec) H2O-ls-emd-mixing.inp -17.08894042536562 OK ( 16.90 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816873 OK ( 118.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ls-rtp (74 of 267) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-6-2 (83 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 154.54 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 34.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/SE/regtest-force-mixing (75 of 267) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-12 (84 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 3.08 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 3.20 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 16.40 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 16.49 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 3.46 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 3.41 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 18.52 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 4.03 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 4.38 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 10.24 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 18.37 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt (78 of 267) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lvlshift (85 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 11.00 sec) wfn_mix_1.inp -16.04727679179398 OK ( 4.60 sec) wfn_mix_2.inp -17.19408422718476 OK ( 21.87 sec) wfn_mix_loc-0.inp -17.18852591875698 OK ( 16.62 sec) wfn_mix_loc-1.inp -16.86459883778945 OK ( 8.86 sec) wfn_mix_loc_mark-0.inp -17.18852591875698 OK ( 16.74 sec) wfn_mix_loc_mark-1.inp -16.75084004876524 OK ( 6.20 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 17.25 sec) H2O-delta-01.inp -16.81088193411482 OK ( 56.33 sec) H2O-delta-02.inp -17.17819891050897 OK ( 28.04 sec) H2O-delta-03.inp -16.81088185881683 OK ( 54.35 sec) H2O-delta-04.inp -17.17819854564583 OK ( 26.36 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 16.54 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 11.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rtp-3 (70 of 267) done in 306.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-plus_u (86 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.04 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.04 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.05 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.05 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.05 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.06 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.06 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.06 sec) 1H2_PBE.inp -1.15888443195051 OK ( 27.52 sec) 3H2_PBE.inp -0.79527067237614 OK ( 46.02 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 27.08 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 46.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-xc (76 of 267) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-1-3 (87 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418978 OK ( 41.83 sec) H2-block-02.inp -5.92585104418978 OK ( 43.72 sec) H2-block-03.inp -5.92585104418978 OK ( 41.67 sec) H2-block-04.inp -5.92585104418978 OK ( 43.25 sec) H2-block-05.inp -6.05772455352326 OK ( 8.63 sec) H2-block-06.inp -5.79943194410648 OK ( 103.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-block (73 of 267) done in 287.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-4 (88 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 13.77 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 37.89 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 8.14 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.33 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.43 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 5.75 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 11.87 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 5.61 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 7.30 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 7.02 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 2.03 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 11.54 sec) water_xTB.inp 0.185374E+00 OK ( 21.05 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 23.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-tddfpt-stda (79 of 267) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-1 (89 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903251 OK ( 21.54 sec) argon06.inp -85.18920856558435 OK ( 12.02 sec) argon07.inp -85.02497817794068 OK ( 35.22 sec) argon08.inp -85.02306261372635 OK ( 37.33 sec) argon09.inp -85.02787775598834 OK ( 17.97 sec) argon10.inp -85.02786470427095 OK ( 19.21 sec) argon11.inp -84.67837136855040 OK ( 36.09 sec) argon12.inp -84.67843111945321 OK ( 42.56 sec) argon13.inp -84.81673425599621 OK ( 16.77 sec) argon14.inp -84.69943317947229 OK ( 6.27 sec) argon-beef.inp -42.46387625350555 OK ( 40.75 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.82 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 4.34 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 13.21 sec) dftd3bj_t4.inp -84.2983390350 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-vdw-corr-3 (71 of 267) done in 324.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gw-ic-model (90 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071321 OK ( 24.43 sec) CH3-PBE0.inp -7.36936246287970 OK ( 20.04 sec) CH3-PBE0_TC.inp -7.35880126707148 OK ( 38.35 sec) CH4-HSE06.inp -8.07752172778760 OK ( 17.46 sec) CH4-HSE06_2.inp -8.07752172778760 OK ( 16.45 sec) CH4-HSE06_TC_2.inp -8.07752172778760 OK ( 24.78 sec) CH4-rsLDA.inp -8.07876568953465 OK ( 18.89 sec) CH4-PBE0.inp -8.07859057522728 OK ( 15.46 sec) CH4-PBE0_TC.inp -8.06493647354276 OK ( 27.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-wfn-fitting (77 of 267) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-md (91 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887051 OK ( 63.33 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 69.38 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 39.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-2-2 (81 of 267) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-1 (92 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 37.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gw-ic-model (90 of 267) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-mp2 (93 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 2.00 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.95 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.19 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.24 sec) water_massive.inp -0.643671130135E+01 OK ( 1.32 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 2.40 sec) acn-3.inp - OK ( 1.21 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.28 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.27 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.27 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.28 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.37 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.73 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.20 sec) test_pair.inp -0.138093943980071 OK ( 0.14 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 2.76 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 2.12 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 2.11 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 2.10 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.29 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.29 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.70 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.72 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.08 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 2.06 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 2.19 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 2.14 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.15 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 2.17 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 2.07 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 2.08 sec) interface.inp -0.582242994901E+00 OK ( 0.19 sec) interface-2.inp - OK ( 0.13 sec) mfi_geo.inp 0.1229559807 OK ( 2.11 sec) mfi_geo2.inp 0.0119785072 OK ( 3.96 sec) mfi_geo3.inp 0.0000039863 OK ( 4.44 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.42 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.38 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.44 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.32 sec) argon_opt_cell.inp -0.1961397942 OK ( 16.86 sec) argon_opt_cell_ks.inp -0.1951755507 OK ( 12.09 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.70 sec) Si_tersoff.inp -4.9278652447 OK ( 3.23 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.10 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.09 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.34 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.36 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-12 (84 of 267) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-2 (94 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228099 OK ( 26.92 sec) C-HF-q4-semi.inp 7.4532330838 OK ( 22.27 sec) C-rsPBE-q4-semi.inp 7.3738759610 OK ( 29.50 sec) C-rsPBE-q4-num.inp 7.3738759845 OK ( 9.20 sec) C-rsPBE-q4-num-herm.inp 7.3738759604 OK ( 8.31 sec) H-B3LYP-q1.inp 2.5428630953 OK ( 24.31 sec) O-B97-q6.inp 30.4819187839 OK ( 37.62 sec) O-PBE0-q6.inp 2055.4451885481 OK ( 61.05 sec) O_KG.inp 0.9385716531E-01 OK ( 0.23 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.39 sec) C_nlcc_2.inp -6.886838336582 OK ( 2.22 sec) C_nlcc_3.inp 21.5261679320 OK ( 43.02 sec) C_nlcc_4.inp 1463.9149798259 OK ( 247.86 sec) upf1.inp -5.352864657647 OK ( 0.94 sec) upf2.inp -5.363886120382 OK ( 0.90 sec) ecp1.inp -5.362932801635 OK ( 0.33 sec) ecp2.inp -5.362932801635 OK ( 0.32 sec) ecp3.inp -14.882766372377 OK ( 0.42 sec) C_basis1.inp -37.747721651890 OK ( 0.53 sec) C_basis2.inp -37.728835366125 OK ( 0.10 sec) C_basis3.inp -13.923782735900 OK ( 0.59 sec) C_grb.inp -5.360945665362 OK ( 1.89 sec) Li_NLCC.inp 0.5527955347 OK ( 15.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-pseudo (62 of 267) done in 548.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nonortho (95 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 120.46 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 107.65 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 116.33 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 114.51 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 105.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-slab (61 of 267) done in 569.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-4 (96 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314702 OK ( 0.78 sec) H2O-qmmm-gauss-1.inp -16.70851092184273 OK ( 16.00 sec) H2O-qmmm-gauss-2.inp -16.86188849952111 OK ( 2.16 sec) H2O-qmmm-gauss-3.inp -16.83342020737274 OK ( 2.51 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 4.68 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 2.24 sec) H2O-qmmm-gauss-6.inp -16.78375982393608 OK ( 2.10 sec) H2O-qmmm-gauss-7.inp -16.89896479548826 OK ( 2.03 sec) H2O-qmmm-gauss-8.inp -16.87501328403020 OK ( 2.17 sec) H2O-qmmm-gauss-9.inp -16.69361998788433 OK ( 1.67 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 1.44 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.65 sec) H2O-qmmm-gauss-12.inp -16.85836829399485 OK ( 2.12 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 4.70 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 3.24 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 9.96 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 2.36 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 4.48 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 4.45 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 7.19 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 7.07 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136429 OK ( 46.25 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357938 OK ( 65.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-1 (82 of 267) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/SE/regtest (97 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223786 OK ( 18.64 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 19.34 sec) c2h2-gpw-off.inp -12.47387109223785 OK ( 19.48 sec) c2h2-gpw-off.inp 0.261219 OK ( 18.79 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 18.60 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 19.43 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 19.27 sec) c2h2-gpw-restore.inp 0.261219 OK ( 18.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lvlshift (85 of 267) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-7-2 (98 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012312 OK ( 35.16 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 30.47 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739778 OK ( 5.29 sec) Ar_spatial_dep_dielec.inp -33.08869360711059 OK ( 24.47 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 67.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-1-3 (87 of 267) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-uks-1 (99 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 5.03 sec) H2O-rks-otcg.inp 0.00810424621022 OK ( 6.49 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 6.07 sec) H2O-uks-otcg.inp 0.00708256745135 OK ( 10.32 sec) H2O-rks-diag-mulliken.inp 0.04016461164772 OK ( 5.12 sec) H2O-rks-otcg-mulliken.inp 0.04016161483733 OK ( 7.45 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 6.43 sec) H2O-uks-otcg-mulliken.inp 0.04340807277009 OK ( 9.39 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 2.26 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.62 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 3.53 sec) H2O-uks-otcg-lowdin.inp 0.03279099850711 OK ( 4.08 sec) H2O-rks-u_ramping.inp 0.04016157908537 OK ( 15.61 sec) H2O-uks-u_ramping.inp 0.04016672563490 OK ( 26.33 sec) H2O-rks-u_ramping_reset.inp 0.04016030371205 OK ( 21.15 sec) H2O-uks-u_ramping_reset.inp 0.04016518519575 OK ( 34.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-plus_u (86 of 267) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-periodic (100 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 9.70 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826015 OK ( 8.10 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542257 OK ( 8.41 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826015 OK ( 8.31 sec) MD-1.inp -8.09070010111090 OK ( 41.57 sec) MD-2_OT.inp -8.08815690678409 OK ( 41.22 sec) MD-2_no_OT.inp -8.08817594713597 OK ( 43.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-4 (88 of 267) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-4 (101 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877230 OK ( 18.90 sec) RI_MP2_H2O_MME.inp -17.054236987687052 OK ( 4.62 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399840511 OK ( 23.27 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 10.26 sec) opt_basis_O_ext_init.inp -0.09704622694480 OK ( 21.18 sec) opt_basis_O_auto_gen.inp -0.09700205116177 OK ( 27.97 sec) opt_basis_O_num_func.inp -0.09706578666072 OK ( 20.31 sec) RI_MP2_CH3_auto.inp -7.283986189880471 OK ( 10.01 sec) RI_MP2_H2O_svd.inp -17.049450979836429 OK ( 7.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-mp2 (93 of 267) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw (102 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916494 OK ( 2.27 sec) H2_pao_exp.inp -1.160920889695268 OK ( 28.18 sec) H2_pao_fock.inp -1.160920879115007 OK ( 26.09 sec) H2_pao_rotinv.inp -1.160920882475941 OK ( 8.15 sec) H2_pao_gth.inp -1.160920853938748 OK ( 16.77 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 11.47 sec) H2_pao_exp_checkgrad.inp - OK ( 3.86 sec) H2_pao_fock_checkgrad.inp - OK ( 7.38 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.26 sec) H2_pao_gth_checkgrad.inp - OK ( 14.83 sec) H2_pao_fock_checkforces.inp - OK ( 8.61 sec) H2_pao_rotinv_checkforces.inp - OK ( 8.09 sec) H2O_hybrid_ML.inp -17.187378917503949 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-1 (92 of 267) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-6 (103 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.42 sec) Ag.inp -5315.691187428907 OK ( 2.46 sec) Al.inp -242.815232497788 OK ( 1.51 sec) Am.inp -30427.792798442002 OK ( 3.05 sec) Ar.inp -526.694446799818 OK ( 1.44 sec) As.inp -2260.822276847686 OK ( 2.46 sec) At.inp -21838.167125322623 OK ( 0.34 sec) Au.inp -19017.203789898038 OK ( 0.91 sec) Ba.inp -8135.267022793064 OK ( 0.70 sec) Be.inp -12.028666750855 OK ( 0.21 sec) Bi.inp -21538.492056252562 OK ( 3.59 sec) B.inp -24.642996122822 OK ( 1.70 sec) Bk.inp -29092.102935137038 OK ( 1.55 sec) Br.inp -2573.230344502084 OK ( 0.14 sec) Ca.inp -36.624348718726 OK ( 0.13 sec) Cd.inp -4755.162250522523 OK ( 0.09 sec) Ce.inp -7580.953295739560 OK ( 0.74 sec) Cf.inp -32945.088998310493 OK ( 0.72 sec) C.inp -37.800453482379 OK ( 1.37 sec) Cl.inp -12.014421996940 OK ( 0.14 sec) Cm.inp -32145.587504855048 OK ( 0.66 sec) Co.inp -1380.064008932946 OK ( 1.36 sec) Cr.inp -1048.280115347612 OK ( 1.49 sec) Cs.inp -7783.852858866988 OK ( 2.40 sec) Cu.inp -1660.947580362266 OK ( 2.61 sec) Dy.inp -12424.359254432267 OK ( 2.04 sec) Er.inp -13365.376348109585 OK ( 1.77 sec) Es.inp -28975.418149042984 OK ( 0.08 sec) Eu.inp -11038.900942216127 OK ( 2.10 sec) Fe.inp -1269.185907354047 OK ( 0.12 sec) F.inp -24.155930244393 OK ( 0.10 sec) Fm.inp -31274.345815344710 OK ( 1.62 sec) Fr.inp -24256.533496930395 OK ( 1.76 sec) Ga.inp -141.305136524845 OK ( 0.26 sec) Gd.inp -10382.687670791551 OK ( 0.65 sec) Ge.inp -2076.605271023540 OK ( 2.73 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084744 OK ( 0.38 sec) Hg.inp -18489.969415112206 OK ( 3.81 sec) H.inp -0.457648648451 OK ( 0.07 sec) Ho.inp -12061.463640656399 OK ( 2.04 sec) I.inp -6277.337937891361 OK ( 0.07 sec) In.inp -5742.002592064519 OK ( 2.36 sec) Ir.inp -16809.392853649311 OK ( 2.74 sec) K.inp -599.894767798057 OK ( 0.06 sec) Kr.inp -1202.238539503369 OK ( 0.48 sec) La.inp -8907.178393447981 OK ( 0.53 sec) Li.inp -7.448964316275 OK ( 0.05 sec) Lr.inp -33560.761446558652 OK ( 1.01 sec) Lu.inp -13847.754838320003 OK ( 0.74 sec) Md.inp -32034.920390459109 OK ( 1.02 sec) Mg.inp -199.838235999810 OK ( 0.08 sec) Mn.inp -1148.426745992360 OK ( 1.34 sec) Mo.inp -7.280764062212 OK ( 0.22 sec) Na.inp -162.164361900050 OK ( 2.96 sec) Nb.inp -3788.706944734592 OK ( 0.82 sec) Nd.inp -9285.360557295460 OK ( 2.26 sec) Ne.inp -128.741292431383 OK ( 2.32 sec) Ni.inp -1507.584369129005 OK ( 1.98 sec) N.inp -54.324392743876 OK ( 0.41 sec) No.inp -32781.062987846890 OK ( 0.78 sec) Np.inp -26324.227023421809 OK ( 0.66 sec) O.inp -74.916452218172 OK ( 0.39 sec) Os.inp -16293.593739778880 OK ( 1.14 sec) Pa.inp -25009.637645804236 OK ( 1.30 sec) Pb.inp -19523.620036653570 OK ( 2.40 sec) Pd.inp -4937.941493761916 OK ( 2.98 sec) P.inp -341.025422074612 OK ( 3.97 sec) Pm.inp -9651.249736044909 OK ( 1.68 sec) Po.inp -20670.502303047491 OK ( 1.75 sec) Pr.inp -8895.969300207922 OK ( 0.39 sec) Pt.inp -16995.855824396440 OK ( 0.38 sec) Pu.inp -27028.459891878832 OK ( 3.13 sec) Ra.inp -14723.104398983742 OK ( 0.24 sec) Rb.inp -2936.319637163681 OK ( 0.97 sec) Re.inp -15779.783125021464 OK ( 0.78 sec) Rh.inp -4682.991529519682 OK ( 0.43 sec) Rn.inp -21819.776384259429 OK ( 2.09 sec) Ru.inp -4438.882360361501 OK ( 1.56 sec) Sb.inp -6310.230407621424 OK ( 1.30 sec) Sc.inp -758.665287388328 OK ( 1.13 sec) Se.inp -2401.120959563852 OK ( 2.16 sec) Si.inp -289.360567005378 OK ( 1.08 sec) S.inp -398.093297681921 OK ( 1.54 sec) Sm.inp -10038.122558654812 OK ( 2.85 sec) Sn.inp -6019.814831869664 OK ( 1.60 sec) Sr.inp -3129.388218546495 OK ( 1.20 sec) Ta.inp -14795.474901677389 OK ( 1.78 sec) Tb.inp -11229.649115708400 OK ( 0.89 sec) Tc.inp -4206.714144398898 OK ( 0.71 sec) Te.inp -6614.277191170428 OK ( 2.22 sec) Th.inp -24362.665311389981 OK ( 2.53 sec) Ti.inp -849.069869775764 OK ( 1.80 sec) Tl.inp -18964.980392422691 OK ( 0.87 sec) Tm.inp -12943.673231341223 OK ( 2.77 sec) U.inp -25598.130377186073 OK ( 2.92 sec) V.inp -941.660675122608 OK ( 0.48 sec) W.inp -15283.018032218426 OK ( 1.88 sec) Xe.inp -5307.534782330818 OK ( 0.66 sec) Yb.inp -13395.794054369173 OK ( 0.97 sec) Y.inp -3333.557345854184 OK ( 0.75 sec) Zn.inp -1699.535304184785 OK ( 0.22 sec) Zr.inp -3536.662607697576 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-1 (89 of 267) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-1 (104 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kp-1 c_1.inp -45.10384660417699 OK ( 50.48 sec) c_2.inp -45.68042106170508 OK ( 74.98 sec) c_3.inp -45.66762356227650 OK ( 56.24 sec) c_4.inp -45.66762356227650 OK ( 55.83 sec) c_5.inp -46.02680478899994 OK ( 33.35 sec) c_6.inp -45.65758013574234 OK ( 35.16 sec) c_gapw.inp -302.06260708591458 OK ( 47.09 sec) c_gapwxc.inp -45.66746891470726 OK ( 51.88 sec) cn_1.inp -49.27303752714098 OK ( 80.73 sec) c_dos.inp -45.65699752126601 OK ( 225.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kp-1 (59 of 267) done in 718.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-cdft (105 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.29 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.34 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.64 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.68 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.72 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.88 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699650 OK ( 0.98 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.98 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.73 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.78 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055820 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.97 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.89 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.89 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.91 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 1.65 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.96 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.88 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.66 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.39 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.90 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.47 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.64 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101291 OK ( 1.23 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.87 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 1.89 sec) UO2-2x2x2-cascade-1.inp -77.223324647985123 OK ( 3.62 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.92 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.91 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.93 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499302 OK ( 0.64 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.94 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.46 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.52 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853654 OK ( 2.29 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.52 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854876 OK ( 0.59 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.72 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 2.84 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 2.93 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 3.66 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-7-2 (98 of 267) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-2-2 (106 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361762 OK ( 40.35 sec) almo-md-full-x-then-scf.inp -136.986095054992319 OK ( 58.63 sec) almo-md-no-aspc.inp -136.473484272127735 OK ( 20.85 sec) xalmo-scf-md.inp -136.705599283542654 OK ( 39.21 sec) almo-md.inp -136.622582484209147 OK ( 22.72 sec) almo-md-wannier.inp -136.473478973445765 OK ( 14.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-md (91 of 267) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-1 (107 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.10 sec) mol.inp -0.713831957463E+02 OK ( 38.49 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.47 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.56 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.09 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.14 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.11 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.41 sec) water_3_full.inp -12.8190719912 OK ( 1.73 sec) water_3_full_num.inp -12.8190719693 OK ( 1.79 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.18 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.54 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.10 sec) zwitt.inp -0.336338875788E+02 OK ( 8.28 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 13.92 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 14.04 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 13.42 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 16.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/SE/regtest (97 of 267) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-1-1 (108 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 75.11 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 72.40 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272431 OK ( 72.43 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782852 OK ( 74.42 sec) si8_lsd_broy_stm.inp -30.92831595126389 OK ( 24.12 sec) si8_lsd_broy_wc_ene.inp 1440.4655684779 OK ( 18.64 sec) si8_lsd_broy_wc.inp 2032.3788452914 OK ( 19.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-6-2 (83 of 267) done in 361.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-4 (109 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581156 OK ( 9.28 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 9.69 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 8.90 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 18.46 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581155 OK ( 7.75 sec) H2O-hybrid-tpssh_libxc.inp -76.40918264715243 OK ( 8.85 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 16.78 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 7.53 sec) diamond_br89_libxc_uks.inp -11.06581614908316 OK ( 202.05 sec) diamond_br89_libxc.inp -11.06581614908316 OK ( 100.22 sec) H2O-tpss_lsd.inp -34.34060245665610 OK ( 19.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-libxc (80 of 267) done in 417.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kind (110 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 3.68 sec) CH4-PBE0_TC.inp -7.94392207394983 OK ( 13.21 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 14.71 sec) CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 19.31 sec) CH4-PBE0_TC_LRC.inp -7.96099821193435 OK ( 17.97 sec) farming-1.inp - OK ( 29.07 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853835 OK ( 2.73 sec) Ne-periodic-shortrange.inp -772.98184640121053 OK ( 24.34 sec) wB97X-V.inp -1.11098988553848 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-4 (101 of 267) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-polar (111 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 173.55 sec) Ar_2.inp -1055.79170847234059 OK ( 11.09 sec) Ar_3.inp -1055.30526447111288 OK ( 11.47 sec) Al_1_4.inp -8.27931596226249 OK ( 132.16 sec) H_sym.inp - OK ( 5.50 sec) cc1.inp -45.64761389790376 OK ( 199.82 sec) cc2.inp -46.03625569798428 OK ( 199.64 sec) C_bs.inp -11.26359819446581 OK ( 17.93 sec) C_band1.inp -45.08915810850810 OK ( 52.37 sec) C_band2.inp -45.08915810850810 OK ( 47.73 sec) C_band3.inp -45.08903830921189 OK ( 61.62 sec) ccn1.inp 12.8455 OK ( 55.33 sec) ccn2.inp 12.8456 OK ( 78.82 sec) ccn3.inp 3.7586 OK ( 28.70 sec) ccn4.inp 3.7586 OK ( 36.53 sec) cc2_lri.inp -55.63725191049954 OK ( 95.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kp-2 (37 of 267) done in 1219.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-5 (112 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501114 OK ( 6.46 sec) H2O-trunc-auto.inp -75.99943504501114 OK ( 6.34 sec) H2O-coul-0.inp -76.02314790926957 OK ( 4.61 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 8.30 sec) CH3-trunc-auto.inp -39.13005530524278 OK ( 8.12 sec) CH3-trunc-1.inp -39.36116309744132 OK ( 11.94 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 19.07 sec) CH3-coul-0.inp -39.39910229689037 OK ( 10.02 sec) h2o-respa.inp -76.02310918725237 OK ( 53.94 sec) h2o-respa_restart.inp -76.02267217093620 OK ( 35.11 sec) H2O-id-auto.inp -88.00800458675084 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-periodic (100 of 267) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-1 (113 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-4 CO.inp -111.98853660284678 OK ( 2.37 sec) CO_xastpxfh.inp -92.34078808084134 OK ( 6.67 sec) CO_xastpxfh_locall.inp -92.76703520816315 OK ( 8.95 sec) CO_xastpxfh_150Ry.inp -92.84739365620142 OK ( 10.37 sec) CO_xastpxfh_pdos.inp -92.34078808084134 OK ( 8.65 sec) H2O_gpw.inp -17.10774257570886 OK ( 9.46 sec) Ne-BP.inp -128.04346037104057 OK ( 8.13 sec) H2O_gpw_full_gapw.inp -17.10774257570886 OK ( 8.91 sec) H2O_Onopaw.inp -17.10774257570886 OK ( 8.58 sec) H2O_allnopaw.inp -16.14000416646391 OK ( 98.53 sec) H2O_Hnopaw_pp.inp -14.67461500143115 OK ( 1.65 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.84 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.92 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.91 sec) H2O_Onopaw_gop.inp -17.10699808931184 OK ( 7.63 sec) Fe.inp -1169.32261586005461 OK ( 1.80 sec) H2O_constant_extpot_GAPW.inp -17.15693243216124 OK ( 7.80 sec) H2O_uniform_efield_GAPW.inp -17.15696477358686 OK ( 10.05 sec) O2_xas_beta_spin.inp -20.79715367779691 OK ( 15.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-4 (96 of 267) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-2 (114 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 15.26 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 16.10 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 15.50 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 7.46 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 16.72 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 16.09 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 16.55 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 16.88 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 15.15 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 15.41 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 16.03 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 15.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-uks-1 (99 of 267) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-1 (115 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258815 OK ( 6.09 sec) ZrF2-PM6.inp -986.05934590959043 OK ( 2.09 sec) Hg_cat.inp -17.60873200000000 OK ( 0.37 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.08 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.09 sec) Fe2.inp -841.18110698087821 OK ( 0.85 sec) FeC.inp -545.05816363206497 OK ( 0.48 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.51 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.42 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.65 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.09 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341670 OK ( 5.51 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258815 OK ( 5.89 sec) CH3Cl2.inp -675.24590158166961 OK ( 2.54 sec) c2h5cl.inp -567.95662868872773 OK ( 26.99 sec) sio2.inp -655.26147156431989 OK ( 8.52 sec) stp1.inp -1789.84713338782581 OK ( 0.46 sec) stp2.inp -1866.80999960500480 OK ( 0.54 sec) stp3.inp -1830.57737362865873 OK ( 0.59 sec) stp4.inp -1855.59205973407916 OK ( 0.47 sec) stp6.inp -1789.84713338782581 OK ( 0.43 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 5.09 sec) zn_1w_debug.inp -329.29454943709055 OK ( 24.79 sec) H2O-32.inp -10178.11028409515893 OK ( 10.21 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.68 sec) 2h2o_disp1.inp -649.05174548613297 OK ( 0.28 sec) 2h2o_disp2.inp -649.05174548613297 OK ( 0.29 sec) 2h2o_disp3.inp -649.14047694570911 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-2-2 (106 of 267) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-4 (116 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942813 OK ( 5.86 sec) HeH-water-cdft-state-1.inp - OK ( 26.96 sec) HeH-water-cdft-state-2.inp - OK ( 19.36 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 7.90 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 11.56 sec) HeH-water-mixed-cdft-3.inp -2.564762048149430 OK ( 19.31 sec) HeH-water-mixed-cdft-4.inp -2.564762048143755 OK ( 30.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-cdft (105 of 267) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-4 (117 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nonortho graphite.inp -0.195249325171E+02 OK ( 4.33 sec) graphite2.inp -0.197272966908E+02 OK ( 4.84 sec) graphite3.inp -0.195249325171E+02 OK ( 3.83 sec) graphite-stm.inp - OK ( 49.21 sec) graphite-lumo.inp -15.517030 OK ( 10.14 sec) graph_b111.inp 2.15956187930E+01 OK ( 82.65 sec) graph_b111_gapw.inp 1.70660769660E+01 OK ( 96.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nonortho (95 of 267) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-3 (118 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 5.63 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.19 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 5.58 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.41 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 4.28 sec) no-gapw-1.inp 0.239535E+04 OK ( 11.24 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.04 sec) no-gapw-3.inp 0.135134E+05 OK ( 6.43 sec) no-gapw-4.inp 0.329471E+03 OK ( 10.35 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.30 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 5.75 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 5.38 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 11.71 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 11.40 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.94 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.53 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.33 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.40 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 3.28 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.05 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 8.05 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 8.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-6 (103 of 267) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sccs-2 (119 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-1 H2O.inp -17.13993294347299 OK ( 3.75 sec) H2O-print.inp -17.13993294347299 OK ( 9.17 sec) H2O-OT-1.inp -17.13993288711875 OK ( 4.38 sec) H2O-OT-2.inp -17.13993271169239 OK ( 3.65 sec) H2O-OT-3.inp -17.14010565296110 OK ( 13.06 sec) H2O-OT-4.inp -17.13983663796171 OK ( 2.08 sec) H2O-OT-5.inp -17.14028120016568 OK ( 1.05 sec) H2O-OT-6.inp -17.14023441038945 OK ( 7.08 sec) H2-1.inp -0.81434928939898 OK ( 6.63 sec) H2-2.inp -0.80551808334131 OK ( 5.80 sec) H2-3.inp -0.81893458480549 OK ( 7.09 sec) Ar-14.inp -20.95260103651521 OK ( 0.76 sec) Ar-15.inp -20.94915328744420 OK ( 1.14 sec) Ar-16.inp -20.95260103651521 OK ( 0.66 sec) Ar-17.inp -20.94915310647787 OK ( 0.87 sec) Ar-18.inp -20.95260103651521 OK ( 0.71 sec) Ar-19.inp -20.94915329488905 OK ( 1.04 sec) Ar-20.inp -20.95260103651521 OK ( 0.75 sec) Ar-21.inp -20.94915329581137 OK ( 0.91 sec) H2O-7.inp -16.61131960956055 OK ( 0.93 sec) H2O-8.inp -16.81098263922691 OK ( 3.90 sec) H2O-9.inp -16.81101028393628 OK ( 2.30 sec) H2O-10.inp -16.81101154661029 OK ( 2.65 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 6.95 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 5.93 sec) H2O-OT-ASPC-3.inp -17.13994199189055 OK ( 8.04 sec) H2O-OT-ASPC-4.inp -17.13994198373835 OK ( 7.86 sec) H2O-OT-ASPC-5.inp -17.13993068768182 OK ( 3.97 sec) H2O-OT-ASPC-6.inp -17.13941008477988 OK ( 3.73 sec) H2O-bs_input.inp -17.13993294347299 OK ( 3.75 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 6.68 sec) H2O-broyden-2.inp -17.16049547937290 OK ( 6.95 sec) H2O-inverse_up.inp -17.14017488222622 OK ( 5.71 sec) H2O-magnetic.inp 0.00000000 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-1 (104 of 267) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-3 (120 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 27.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sccs-2 (119 of 267) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hole-funct (121 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276509 OK ( 14.64 sec) CH3_GPW.inp -7.299545357478634 OK ( 25.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-3 (118 of 267) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/MC/regtest (122 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725092126 OK ( 21.04 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 18.38 sec) Ar_mixed_cuboidal.inp -21.07447022552227 OK ( 34.82 sec) Ar_mixed_cylindrical.inp -21.07447169544775 OK ( 33.52 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467387 OK ( 4.30 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 4.36 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550852 OK ( 10.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-1-1 (108 of 267) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-2 (123 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005921 OK ( 15.88 sec) H2_dist_0.9_pao.inp -1.153696829899788 OK ( 17.04 sec) H2_dist_1.2_pao.inp -1.105593015895769 OK ( 14.10 sec) H2_dist_0.9_GP.inp -1.153605590906082 OK ( 1.41 sec) H2_dist_0.9_NN.inp -1.153602373737521 OK ( 4.54 sec) H2_dist_0.9_LAZY.inp -1.153510619360998 OK ( 1.45 sec) H2_GP_pot_checkforces.inp - OK ( 10.69 sec) H2_GP_overlap_checkforces.inp - OK ( 10.04 sec) H2_GP_r12_checkforces.inp - OK ( 10.43 sec) H2_LAZY_checkforces.inp - OK ( 10.69 sec) H2_NN_r12_checkforces.inp - OK ( 12.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-4 (109 of 267) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-bs (124 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kind ch2o_1.inp -22.56644338703136 OK ( 1.99 sec) ch2o_2.inp -22.56644338703136 OK ( 1.96 sec) ch2o_3.inp -59.93603129436826 OK ( 2.17 sec) ch2o_4.inp -59.93603129436826 OK ( 2.11 sec) ch2o_5.inp -22.56644338703136 OK ( 2.04 sec) ch2o_6.inp -59.93603129436826 OK ( 2.05 sec) ch2o_7.inp -22.56644338703136 OK ( 1.98 sec) ch2o_8.inp -22.56644338703136 OK ( 1.88 sec) ch2o_9.inp -22.56644338703136 OK ( 1.90 sec) H2_upf.inp -1.13501865920223 OK ( 18.25 sec) H2O_upf.inp -17.11484023961888 OK ( 34.23 sec) CH2O_upf.inp -22.74204053309931 OK ( 49.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-kind (110 of 267) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-filtermat (125 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 1.17 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 26.38 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 11.04 sec) H2O_md_polar.inp 0.635317998131 OK ( 71.26 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.36 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.36 sec) h2o_LRraman_LRI.inp 0.004262650646 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-polar (111 of 267) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-4 (126 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 27.97 sec) JAC_us.inp -0.123302841454E+03 OK ( 27.45 sec) JAC_gen.inp -0.125331681881E+03 OK ( 29.50 sec) arginine.inp 0.109450724370E+00 OK ( 0.56 sec) arginine0.inp 0.115267385339E+00 OK ( 0.51 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.47 sec) water_reord.inp 0.183700943310E-02 OK ( 2.03 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.71 sec) liquid.inp -0.857747949868E+02 OK ( 2.71 sec) wat125.inp -0.201482786158E+01 OK ( 0.93 sec) wat125_Tanneal.inp 125.766658 OK ( 0.86 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.93 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.35 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.17 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.18 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 1.00 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.92 sec) acn-2.inp - OK ( 1.12 sec) H2OFe-5_75-2.inp - OK ( 0.90 sec) I3.inp 0.130398739829E+02 OK ( 0.30 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-5 (112 of 267) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-7 (127 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560505 OK ( 12.92 sec) almo-no-deloc.inp -137.557304847837145 OK ( 12.54 sec) s-almo-no-deloc.inp -376.100811039360337 OK ( 34.60 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340396 OK ( 38.10 sec) FH-chain.inp -98.108319996507760 OK ( 10.11 sec) ion-pair.inp -115.006279639494892 OK ( 108.29 sec) LiF.inp -127.539319485675691 OK ( 62.38 sec) zero-electron-frag.inp -98.728605260075298 OK ( 18.26 sec) matrix-iterate.inp -127.379124535160557 OK ( 79.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-2 (94 of 267) done in 383.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-pol (128 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 1.09 sec) N3-2.inp -29.65932125325920 OK ( 5.52 sec) N3-3.inp -29.49104040642609 OK ( 5.93 sec) N3-4.inp -29.21393266859776 OK ( 5.82 sec) N3-5.inp -29.50636857435403 OK ( 9.80 sec) N3-6.inp -29.47155900749822 OK ( 5.79 sec) N3-7.inp -29.34245996480335 OK ( 6.25 sec) N3-8.inp -27.49588880552323 OK ( 4.14 sec) N3-9.inp -29.51855333902870 OK ( 3.71 sec) N3-10.inp -29.76885496566734 OK ( 2.74 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 1.39 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 1.70 sec) H-1.inp -0.48747822927139 OK ( 0.75 sec) H-2.inp -0.48747588716603 OK ( 0.79 sec) H2O-1.inp -15.42239209735924 OK ( 0.73 sec) H2O.inp -17.16150637179415 OK ( 3.55 sec) H2O-dist-1.inp -34.28553811389403 OK ( 1.77 sec) H2O-dist-2.inp -34.28553811389403 OK ( 1.85 sec) H2O-dist-3.inp -34.28553811389402 OK ( 1.89 sec) H2O-dist-4.inp -34.28553811389403 OK ( 1.92 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.56 sec) H2_trip.inp -0.71619563505474 OK ( 1.47 sec) C-sic-1.inp -5.25260234791288 OK ( 3.81 sec) C-sic-2.inp -5.28420620593523 OK ( 2.39 sec) C_ot.inp -5.33746454516260 OK ( 1.39 sec) C_fermi.inp -5.34109284627950 OK ( 1.19 sec) Al_fermi.inp -8.17296838739046 OK ( 10.65 sec) H2O-plan-2.inp - OK ( 3.34 sec) H2O-plan-3.inp - OK ( 4.21 sec) H2O-broy.inp -15.92280592863550 OK ( 1.46 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-2 (114 of 267) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-6 (129 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 6.62 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 5.64 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 7.24 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 6.60 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 6.51 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.07 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 7.19 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 6.72 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 7.16 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 6.76 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 6.52 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 7.04 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 6.20 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 6.35 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 25.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-1 (113 of 267) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-1-2 (130 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668858981 OK ( 13.83 sec) Al2O3.inp -202.455703790501957 OK ( 8.89 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.12 sec) Co_complex.inp -134.129933981832437 OK ( 3.30 sec) N3_rp_md.inp -270.165560049583632 OK ( 26.81 sec) N3_dp_md.inp -270.165693708854633 OK ( 26.84 sec) N3_rp_dp_md.inp -270.165612978418324 OK ( 26.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-4 (117 of 267) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-2-1 (131 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 11.68 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 12.53 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763003 OK ( 2.69 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057256 OK ( 2.48 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.88 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729795 OK ( 4.38 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 1.76 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835311 OK ( 10.24 sec) CH_GV09_1.0.inp -4.43307760725236 OK ( 17.63 sec) H2O_GV09_1.0.inp -13.36025091212551 OK ( 20.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hole-funct (121 of 267) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-vdw-corr-2 (132 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414027 OK ( 2.43 sec) H2O-gapw-all.inp -75.88129901177503 OK ( 2.71 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.00 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.00 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.06 sec) H2O-gapwxc-gth.inp -17.16421780562362 OK ( 6.62 sec) H2S-gapw.inp -11.26886317831774 OK ( 2.38 sec) HF_gapw_all_LB.inp -98.78814781392279 OK ( 2.27 sec) OF_gapw_all_lsd_LB.inp -174.10093734993663 OK ( 5.23 sec) H-gapw-all.inp -0.49303180665609 OK ( 1.06 sec) He2-all.inp -5.00398521082512 OK ( 1.73 sec) He2-all-md.inp -5.02915069982172 OK ( 13.41 sec) H2O-gapw-gth-pvh.inp -17.16034506414027 OK ( 2.52 sec) H2O-gapw-all_noortho.inp -75.88145710711738 OK ( 6.52 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 1.92 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.59 sec) Be_GAPW.inp -14.78558413889484 OK ( 1.43 sec) Na_atom.inp -154.80563563673249 OK ( 15.33 sec) h2o_dist.inp -17.10541211309396 OK ( 4.57 sec) H2S-gapw-gop.inp -11.25667348799477 OK ( 6.41 sec) H2S-gapw-ot.inp -11.03318649928661 OK ( 2.21 sec) H2S-gapw-gop-ot.inp -11.25777225805329 OK ( 7.02 sec) xrd.inp - OK ( 2.96 sec) HF_gapw_TPSS.inp -100.48684877597096 OK ( 164.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw (102 of 267) done in 273.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sparsity (133 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.78 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 14.82 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 6.33 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 3.21 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 2.10 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 5.75 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 5.38 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 14.59 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 9.67 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.20 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.58 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 4.30 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036253 OK ( 3.35 sec) multipole_ch_qu.dbg_st.inp 0.000000051385 OK ( 2.90 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.56 sec) multipole_dip_qu.dbg_st.inp 0.000000032576 OK ( 2.90 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 4.12 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 6.16 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.08 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.88 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.44 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.39 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.72 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.61 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.22 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.46 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 10.31 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-4 (116 of 267) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-2 (134 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-1 almo-x.inp -137.653122943843954 OK ( 9.68 sec) almo-guess.inp -137.653042892982569 OK ( 25.58 sec) almo-scf.inp -137.652214083391300 OK ( 26.58 sec) almo-d.inp -85.963944792983227 OK ( 34.31 sec) almo-fullx.inp -137.653899517152894 OK ( 12.95 sec) almo-fullx-then-scf.inp -137.653043387272220 OK ( 19.69 sec) almo-then-wannier.inp -137.653091045559279 OK ( 13.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-1 (115 of 267) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-double-hybrid-2 (135 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-1 CO.inp -110.24233125201621 OK ( 1.16 sec) CO_xastphh.inp -100.25171072116834 OK ( 2.60 sec) CO_xastphh_r.inp -90.51322995242397 OK ( 4.97 sec) CO_xastpfh.inp -79.09997117400273 OK ( 7.43 sec) CH3SH_xastpfh_overlap.inp -430.51912534155230 OK ( 57.49 sec) CH3SH_xastpfh_list.inp -430.51907934798339 OK ( 17.09 sec) c8_pmix_gapw_all.inp -302.63376739633355 OK ( 22.10 sec) c8_pmix_gapw_all_xashh.inp -297.77088288774746 OK ( 17.20 sec) c8_broy_gapw_all.inp -303.76231051465669 OK ( 4.50 sec) c8_broy_gapw_all_xashh.inp -296.95066303776849 OK ( 42.69 sec) CO_xastpfh_gsot.inp -79.09997113686589 OK ( 8.72 sec) CO_xastpflex.inp -104.77564814878892 OK ( 30.16 sec) CO_xastpflex_c0.3l0.7.inp -96.35051404774941 OK ( 4.26 sec) CO_xastpflex_c0.3.inp -96.24333752598628 OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-1 (107 of 267) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest (136 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507744 OK ( 12.30 sec) H2O_DSD-BLYP.inp -76.311305833142114 OK ( 11.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-double-hybrid-2 (135 of 267) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-1 (137 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.05 sec) O2.inp -23.350344185743410 OK ( 5.44 sec) H2O-3.inp -23.374149178307526 OK ( 17.50 sec) N3-rp_colvar.inp -270.215634431175545 OK ( 23.12 sec) Periclase.inp -44.998481897028796 OK ( 6.68 sec) Periclase_2.inp -42.823082209124095 OK ( 13.78 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 6.21 sec) LM-KSDO.inp -5270.28169316251842 OK ( 11.48 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 17.22 sec) SiO2.inp -2190.75485610860824 OK ( 20.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-2 (123 of 267) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-dm (138 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 8.82 sec) MC_QS_restart.inp -51.34909000 OK ( 10.31 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.02 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.45 sec) GEMC_swap_box1.inp 0.55872200 OK ( 5.78 sec) canonical.inp 0.55333815 OK ( 0.28 sec) canonical_bias.inp 0.38566238 OK ( 0.91 sec) virial.inp -.723498E+03 OK ( 1.30 sec) hmc.inp -2.49775342 OK ( 30.31 sec) MC_QS_cluster.inp -123.50714373283114 OK ( 72.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/MC/regtest (122 of 267) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-md-extrap (139 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.10 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 6.09 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 5.86 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 14.96 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.81 sec) c2h2_list-1.inp 0.287924E+03 OK ( 8.14 sec) no_list-1.inp 0.105739E+04 OK ( 11.62 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 10.63 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 15.26 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 6.61 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.00 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 5.55 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 15.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-4 (126 of 267) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-double-hybrid-3 (140 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587653 OK ( 2.88 sec) Ar-ref-2.inp -42.09263109461510 OK ( 3.47 sec) Ar-ref-3.inp -42.11488990470011 OK ( 14.09 sec) Ar-ref-4.inp -42.28547136845742 OK ( 18.09 sec) Ar-ref-5.inp -42.11488990470011 OK ( 6.95 sec) Ar-ref-6.inp -42.28547136845744 OK ( 7.76 sec) Ar-ref-7.inp -42.28547136845744 OK ( 8.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sparsity (133 of 267) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-2-3 (141 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.07 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 2.10 sec) JAC_distr.inp -0.123353543684E+03 OK ( 29.48 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.67 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.23 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 4.47 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.89 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 5.18 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.49 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.45 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.22 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.34 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.36 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.37 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 2.04 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 2.04 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 2.11 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.95 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 2.00 sec) cubane_15.inp 0.1143720633 OK ( 1.10 sec) cubane_0.inp 0.1143720633 OK ( 1.15 sec) cf_genpot_debug.inp - OK ( 0.48 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 3.52 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 2.04 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.03 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.16 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.16 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.16 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.99 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.99 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.78 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.85 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-6 (129 of 267) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-2-2 (142 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797683 OK ( 17.30 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 20.41 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 20.52 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230291 OK ( 3.58 sec) Ar_neumann.inp -21.07453252008573 OK ( 34.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-1-2 (130 of 267) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-epr-1 (143 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.13 sec) c2h4.inp -311.78373390456750 OK ( 0.14 sec) ch2o.inp -475.58698781898659 OK ( 0.22 sec) ch4.inp -180.05471494670985 OK ( 0.14 sec) ch4-restart.inp -180.05471494670979 OK ( 0.07 sec) h2o.inp -348.56201315272006 OK ( 0.51 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.78 sec) h2op.inp -325.35457974557687 OK ( 0.24 sec) hcn.inp -346.49686119222849 OK ( 0.15 sec) hf.inp -499.98506659307873 OK ( 0.57 sec) nh4.inp -256.98965446201584 OK ( 0.27 sec) st.inp -2068.33296097919492 OK ( 1.52 sec) ch4-ot.inp -180.05385433113005 OK ( 0.67 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 13.23 sec) O-ROKS.inp -316.09951999999998 OK ( 0.08 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.79 sec) NO2-ROKS.inp -746.41195758854087 OK ( 0.66 sec) hf_z.inp -499.28113628477752 OK ( 0.63 sec) h2o_meta.inp -0.127588615393E+02 OK ( 5.81 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.14 sec) b2h6_pm6.inp -191.26932146375472 OK ( 0.45 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.47 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.41 sec) md.inp -233.396761017515473 OK ( 6.14 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.87 sec) hcl.inp -279.22122951626670 OK ( 9.29 sec) hcl_ot.inp -279.22471953336878 OK ( 27.58 sec) hcl_z.inp -279.21403016786417 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-2-1 (131 of 267) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-4 (144 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287970 OK ( 14.38 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 17.96 sec) CH3-BP-CAUCHY.inp -7.36936246287970 OK ( 14.73 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 17.45 sec) CH4-BP-MO_DIAG.inp -8.07859057522728 OK ( 9.06 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522727 OK ( 9.23 sec) CH4-BP-NONE.inp -8.07630758920406 OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-2 (134 of 267) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-3 (145 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.14 sec) c2h4.inp -311.78373390456750 OK ( 0.11 sec) ch2o.inp -475.58698781898693 OK ( 0.24 sec) ch4.inp -180.05471494670985 OK ( 0.11 sec) ch4-restart.inp -180.05471494670979 OK ( 0.07 sec) h2o.inp -348.56201315272023 OK ( 0.45 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.77 sec) h2op.inp -325.35457974557687 OK ( 0.25 sec) hcn.inp -346.49686119222849 OK ( 0.13 sec) hf.inp -499.98506659307861 OK ( 0.54 sec) nh4.inp -256.98965446201538 OK ( 0.27 sec) st.inp -2068.33296098482924 OK ( 1.49 sec) ch4-ot.inp -180.05385433113005 OK ( 0.60 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 13.29 sec) O-ROKS.inp -316.09951999999998 OK ( 0.09 sec) O2-ROKS.inp -641.56947944509864 OK ( 0.82 sec) NO2-ROKS.inp -746.41195754911928 OK ( 0.69 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.15 sec) h2op_2.inp -329.25843414661284 OK ( 2.01 sec) h2po4.inp -2630.34613336931397 OK ( 7.37 sec) geom.inp -5484.98115383715412 OK ( 12.44 sec) b2h6_pm6.inp -191.26932146375313 OK ( 0.55 sec) ch2o_pm6.inp -440.23051289700885 OK ( 0.48 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.45 sec) H2O-MNDOD.inp -351.41062850631891 OK ( 0.80 sec) hcl.inp -277.98253318495534 OK ( 0.21 sec) brcl.inp -421.70439235613475 OK ( 0.45 sec) sih_x.inp -96.26092844300446 OK ( 0.23 sec) sih_y.inp -96.26092844300439 OK ( 0.28 sec) tio.inp -349.24954119989434 OK ( 0.27 sec) tio_noheader.inp -349.24954119989434 OK ( 0.33 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.16 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.17 sec) h2o_gks.inp -312.50238362395925 OK ( 0.15 sec) h2o_gks_p.inp -312.50255232278272 OK ( 2.95 sec) h2o_gks_e.inp -312.28506268669054 OK ( 2.97 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 1.54 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 1.54 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 1.54 sec) dimer_atprop.inp -697.08211512091827 OK ( 2.83 sec) h2o_vib.inp 1922.908914 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest (136 of 267) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-3 (146 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833863738 OK ( 37.32 sec) cu2cl6_m3_std.inp -169.43148332723533 OK ( 34.70 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851574 OK ( 37.80 sec) cu2cl6_m3_clp6cud9.inp -183.76051965973119 OK ( 37.71 sec) o2.inp -31.67129696552947 OK ( 30.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-bs (124 of 267) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-excl-R (147 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319585 OK ( 11.61 sec) CH3_B2PLYP_allelec.inp -39.834792818663722 OK ( 34.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-double-hybrid-3 (140 of 267) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-3 (148 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523574 OK ( 17.15 sec) CH3-BP-NONE_DM.inp -7.36784986947964 OK ( 14.55 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 16.54 sec) CH4-BP-NONE_DM.inp -8.07630758920426 OK ( 9.35 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 10.29 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826015 OK ( 8.27 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 10.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-dm (138 of 267) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-excl-G (149 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.17 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 39.15 sec) deca_cg.inp -0.710872118265618 OK ( 0.75 sec) deca_sc.inp -0.252779471272457 OK ( 1.36 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.10 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.16 sec) nacl_cg.inp -160.303854183954797 OK ( 4.07 sec) nacl_sc.inp -160.303854183864075 OK ( 7.49 sec) quartz_cg.inp 0.110910625643E+02 OK ( 53.88 sec) quartz_sc.inp 0.110910625668E+02 OK ( 53.24 sec) flibe.inp -0.117512040363E+01 OK ( 0.28 sec) fli_small1.inp 1.310083443876858 OK ( 0.07 sec) fli_small2.inp -0.280532103030175 OK ( 0.07 sec) fli_small3.inp -0.204261021617205 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-pol (128 of 267) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-2 (150 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021488 OK ( 3.67 sec) extrap-2.inp -34.29743946995664 OK ( 4.22 sec) extrap-3.inp -34.29743946992162 OK ( 3.84 sec) extrap-4.inp -23.96815293123521 OK ( 4.25 sec) extrap-5.inp -34.29743946992162 OK ( 4.06 sec) extrap-6.inp -34.29743970376050 OK ( 3.75 sec) extrap-7.inp -24.76638357918222 OK ( 4.35 sec) extrap-8.inp -34.29743792262919 OK ( 3.24 sec) extrap-9.inp -34.29743942804870 OK ( 4.57 sec) extrap-10.inp -34.29743946992162 OK ( 3.97 sec) extrap-1-far.inp -34.03789069166146 OK ( 3.41 sec) extrap-2-far.inp -34.03789067208666 OK ( 3.45 sec) extrap-3-far.inp -34.03789067213832 OK ( 3.46 sec) extrap-4-far.inp -34.03789067214969 OK ( 3.25 sec) extrap-5-far.inp -34.03789067213832 OK ( 3.48 sec) extrap-6-far.inp -34.03789055570340 OK ( 3.10 sec) extrap-7-far.inp -34.03789064672598 OK ( 3.98 sec) extrap-8-far.inp -34.03789067213749 OK ( 3.14 sec) extrap-9-far.inp -34.03789088339541 OK ( 4.62 sec) extrap-10-far.inp -34.03789067213832 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-md-extrap (139 of 267) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lrigpw (151 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.60 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.43 sec) nh3-meta-ref.inp - OK ( 0.58 sec) nh3-meta-ref2.inp - OK ( 0.23 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.54 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.42 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.39 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.39 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.28 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.38 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.61 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.11 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.48 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.41 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.44 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.46 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.13 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.46 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.46 sec) loop.inp -0.110975214201E+01 OK ( 0.68 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.37 sec) cyhex.inp 0.334467445119E-01 OK ( 0.37 sec) cycbut.inp 0.146699955633E+00 OK ( 0.42 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.16 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.17 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.14 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.15 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.18 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.27 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.22 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.69 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.41 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.81 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.57 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.42 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.41 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.32 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.42 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.29 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.27 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.27 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.42 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.40 sec) nh3-meta-walks_2r.inp 0.146633526519E-01 OK ( 1.33 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.26 sec) lewis.inp -25.423499443424980 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-4 (144 of 267) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lrigpw-2 (152 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641269994 OK ( 42.10 sec) Si_bulk8-2.inp -31.297821641269994 OK ( 40.04 sec) Si_bulk8-3.inp -31.297821641278109 OK ( 40.00 sec) Si_bulk8-4.inp -31.297821641278816 OK ( 40.61 sec) Si_bulk8-5.inp -31.297821639089719 OK ( 37.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-filtermat (125 of 267) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-3 (153 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400364 OK ( 18.53 sec) si8_broy_kry.inp -31.06534449814725 OK ( 27.83 sec) si8_broy_kry_r.inp -31.06537126808165 OK ( 61.92 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 12.14 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 13.60 sec) si8_broy_lsd.inp -31.14863007679910 OK ( 33.34 sec) md-01.inp -0.116386167897E+01 OK ( 19.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-7 (127 of 267) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-3 (154 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 5.38 sec) dftd3_t5.inp -0.00012095226817 OK ( 4.11 sec) dftd3_t6.inp -84.2986351038 OK ( 9.10 sec) dftd3_t7.inp -84.2986244998 OK ( 8.82 sec) dftd3_t8.inp -0.00115782786021 OK ( 13.52 sec) dftd3_t9.inp -0.00115772641844 OK ( 4.61 sec) dftd3_t10.inp -0.00117296325816 OK ( 4.59 sec) dftd3_t11.inp -84.2986400085 OK ( 9.35 sec) dftd3_t12.inp -0.00117296325816 OK ( 4.60 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.19 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.24 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.17 sec) argon-vdW-DF1.inp -85.04054534692297 OK ( 3.81 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 3.80 sec) argon-vdW-DF-cx.inp -84.54205188165942 OK ( 3.68 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 3.66 sec) argon-vdW-DF-optB88.inp -84.83650261177553 OK ( 7.01 sec) argon-vdW-DF-optPBE.inp -84.83934531956024 OK ( 7.36 sec) argon-vdW-DF2-b86r.inp -84.62927314676057 OK ( 3.87 sec) argon-vdW-DF-cx0p.inp -42.30331559084036 OK ( 45.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-vdw-corr-2 (132 of 267) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gw-cubic (155 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.25 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.22 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.25 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 ( 0.27 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.21 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.22 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-excl-R (147 of 267) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-double-hybrid-1 (156 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 63.53 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042428 OK ( 28.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ps-implicit-2-3 (141 of 267) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-4 (157 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039301 OK ( 4.61 sec) H2-big-2.inp -27.808422055526410 OK ( 4.73 sec) H2-big-3.inp -27.808586398678521 OK ( 4.40 sec) H2-big-4.inp -27.808505168773557 OK ( 4.62 sec) H2-big-5.inp -18.233645147453323 OK ( 1.86 sec) H2-big-6.inp -18.233645147453323 OK ( 1.61 sec) H2-big-7.inp -27.808422055039301 OK ( 8.91 sec) H2-big-8.inp -27.808422055039301 OK ( 7.50 sec) H2-big-9.inp -27.808395635729639 OK ( 4.54 sec) H2-big-10.inp -27.861568561906978 OK ( 20.91 sec) H2-big-11.inp -27.861589367966573 OK ( 37.26 sec) H2-big-12.inp -27.808422055039301 OK ( 4.56 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 3.61 sec) H2-big-nimages.inp -27.808422055039301 OK ( 4.86 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.78 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 2.84 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-1 (137 of 267) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-3 (158 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.26 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.47 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.26 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.84 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.30 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.44 sec) al2o3.inp -0.281494799779E+03 OK ( 1.26 sec) al2o3-res.inp -0.281518554272E+03 OK ( 4.21 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.74 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.79 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.87 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.96 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.39 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.42 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.49 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.52 sec) NaCl.inp -0.754271873807E+02 OK ( 1.05 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.74 sec) water_2_TS.inp -0.0007023080 OK ( 7.31 sec) water_2_TS_CG.inp -0.0034700359 OK ( 16.60 sec) argon.inp -0.0001787063 OK ( 2.43 sec) 2d_pot.inp -0.3565466437 OK ( 0.07 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.73 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.72 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.17 sec) agpt.inp -0.292077327941E+01 OK ( 1.25 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.23 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.09 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.09 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-3 (145 of 267) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-6-4 (159 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842989 OK ( 11.95 sec) H2O-meta.inp -17.16168353866055 OK ( 12.56 sec) H2O-meta_res0.inp -17.16173774136886 OK ( 5.27 sec) H2O-meta_res1.inp -17.16200759021137 OK ( 3.03 sec) H2O-meta_res2.inp -17.16019189141392 OK ( 7.51 sec) H2O-meta_res3.inp -17.16211383662715 OK ( 7.34 sec) H2O-tpss.inp -34.47564039700801 OK ( 6.80 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 6.42 sec) farming.inp - OK ( 8.30 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 12.99 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 6.94 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-2-2 (142 of 267) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/LIBTEST (160 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223311 OK ( 12.15 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401864 OK ( 6.63 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312681 OK ( 6.97 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702229 OK ( 15.34 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245479325 OK ( 4.83 sec) Li-hybrid-MCY3.inp -7.46323602712932 OK ( 18.09 sec) Ne-hybrid-MCY3.inp -128.86159937472451 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-3 (146 of 267) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-5-vib (161 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.01 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.05 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.72 sec) H2_curvy-1.inp -27.808687287776742 OK ( 6.85 sec) H2_curvy-2.inp -27.808687287776745 OK ( 19.18 sec) H2_curvy-3.inp -27.808687287776742 OK ( 7.28 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 2.83 sec) H2O-ewindow-01.inp -17.178459065026132 OK ( 14.97 sec) H2O-dft-ecube.inp -51.496123149380821 OK ( 11.34 sec) H2O-dipole.inp 0.48621123 OK ( 8.71 sec) H2O-restart-write.inp -51.496123149380821 OK ( 7.85 sec) H2O-restart-read.inp -51.496123418413561 OK ( 3.72 sec) H2O-restart-read-curvy.inp -51.496124073690211 OK ( 5.41 sec) H2O-curvy-prop.inp -17.163926787928453 OK ( 9.34 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.94 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.95 sec) ch4_DIIS-TRS4.inp -7.995026750654175 OK ( 2.66 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 3.61 sec) C_TRS4.inp -5.308510903479799 OK ( 163.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-3 (120 of 267) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-stress (162 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.23 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.17 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.21 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.19 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-excl-G (149 of 267) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-1 (163 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155342045529093 OK ( 17.54 sec) H2O_B2PLYP.inp -76.294872753304560 OK ( 11.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-double-hybrid-1 (156 of 267) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-4 (164 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 21.99 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 31.41 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 25.17 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 19.37 sec) H2Om.inp -75.90112324269101 OK ( 15.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-epr-1 (143 of 267) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-2 (165 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462297 OK ( 20.03 sec) H2O_ADMM_MP2.inp -17.098151921316777 OK ( 26.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-4 (157 of 267) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-3 (166 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615106 OK ( 4.40 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 5.75 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 5.87 sec) HeH-mixed-cdft-1.inp 509.054275709559 OK ( 1.11 sec) HeH-mixed-cdft-2.inp 509.054275709559 OK ( 1.07 sec) HeH-mixed-cdft-3.inp 544.950180201962 OK ( 1.14 sec) HeH-mixed-cdft-11.inp 616.641603575083 OK ( 1.15 sec) HeH-mixed-cdft-4.inp -2.432588089627032 OK ( 1.56 sec) HeH-mixed-cdft-5.inp -2.432588089627032 OK ( 1.60 sec) HeH-mixed-cdft-6.inp -2.438344396868296 OK ( 5.41 sec) HeH-mixed-cdft-7.inp -2.438344396868296 OK ( 5.31 sec) HeH-mixed-cdft-12.inp -2.84548287253493 OK ( 1.12 sec) HeH-mixed-cdft-8.inp 509.054275709558 OK ( 1.62 sec) HeH-mixed-cdft-9.inp -2.432588089627033 OK ( 2.23 sec) HeH-mixed-cdft-10.inp -2.438344396867492 OK ( 8.11 sec) HeH-mixed-cdft-13.inp -2.84548287253493 OK ( 1.47 sec) HeH-mixed-cdft-14.inp -2.432588089627035 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-3 (154 of 267) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-5 (167 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 3.25 sec) C4H10-qmmm-gauss-1.inp -27.99615935897852 OK ( 1.92 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 2.16 sec) C4H10-qmmm-gauss-3.inp -16.28646466174928 OK ( 4.13 sec) C4H10-qmmm-gauss-4.inp -14.20640099563037 OK ( 4.01 sec) C4H10-qmmm-gauss-5.inp -14.20640099563042 OK ( 4.16 sec) C4H10-qmmm-gauss-6.inp -14.20640099562920 OK ( 3.95 sec) C4H10-qmmm-gauss-7.inp -14.93841856837074 OK ( 4.07 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 2.10 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 2.65 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 5.35 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 5.66 sec) sio2-qmmm-gauss-1.inp -487.25602648636527 OK ( 5.03 sec) sio2-qmmm-gauss-2.inp -487.31898448595371 OK ( 5.63 sec) sio2-qmmm-gauss-3.inp -488.02714102071303 OK ( 2.47 sec) constr.inp -28.2314151411 OK ( 10.93 sec) C4H10-qmmm-gauss-12.inp -14.20640099563043 OK ( 3.93 sec) constr_hb_mm.inp -30.72831524249862 OK ( 7.68 sec) constr_hb_qm.inp -30.55019251858446 OK ( 7.95 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-3 (148 of 267) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-laplace-mp2 (168 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.09 sec) c_27_Cementite.inp - OK ( 0.16 sec) c_27_CNCl.inp - OK ( 0.08 sec) c_27_Co2Si.inp - OK ( 0.14 sec) c_27_CrB.inp - OK ( 0.09 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.09 sec) c_27_Fe2C.inp - OK ( 0.12 sec) c_27_FeB.inp - OK ( 0.13 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.12 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.07 sec) c_27_HgCl2.inp - OK ( 0.12 sec) c_27_I2.inp - OK ( 0.08 sec) c_27_KCNS.inp - OK ( 0.11 sec) c_27_MgB2C2.inp - OK ( 0.29 sec) c_27_MgB4.inp - OK ( 0.17 sec) c_27_MnP.inp - OK ( 0.10 sec) c_27_MoPt2.inp - OK ( 0.08 sec) c_27_PbCl2.inp - OK ( 0.10 sec) c_27_PtSn4.inp - OK ( 0.08 sec) c_27_ReSi2.inp - OK ( 0.08 sec) c_27_Sb2O3.inp - OK ( 0.15 sec) c_27_Sb2S3.inp - OK ( 0.14 sec) c_27_sGa.inp - OK ( 0.06 sec) c_27_SnS.inp - OK ( 0.07 sec) c_27_SSi2.inp - OK ( 0.10 sec) c_27_TiO2.inp - OK ( 0.21 sec) c_27_TiS2.inp - OK ( 0.12 sec) c_27_TlF.inp - OK ( 0.07 sec) c_28_aHg.inp - OK ( 0.07 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.07 sec) c_28_CO.inp - OK ( 0.07 sec) c_28_corundum.inp - OK ( 0.15 sec) c_28_CoU.inp - OK ( 0.09 sec) c_28_CuPt.inp - OK ( 0.10 sec) c_28_Ga4Ni.inp - OK ( 0.16 sec) c_28_NH3.inp - OK ( 0.16 sec) c_28_NiSSb.inp - OK ( 0.14 sec) c_29_Al12W.inp - OK ( 0.13 sec) c_29_aN2.inp - OK ( 0.07 sec) c_29_BC8.inp - OK ( 0.11 sec) c_29_bixbyite.inp - OK ( 0.35 sec) c_29_SC16.inp - OK ( 0.10 sec) c_29_skutterudite.inp - OK ( 0.14 sec) c_2_aPu.inp - OK ( 0.12 sec) c_2_Cf.inp - OK ( 0.05 sec) c_2_P2I4.inp - OK ( 0.05 sec) c_31_aMn.inp - OK ( 0.30 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.15 sec) c_31_cl16.inp - OK ( 0.08 sec) c_31_Cu5Zn8.inp - OK ( 0.20 sec) c_31_Fe4C.inp - OK ( 0.08 sec) c_31_MgAgAs.inp - OK ( 0.13 sec) c_31_MgSnCu4.inp - OK ( 0.12 sec) c_31_SiF4.inp - OK ( 0.09 sec) c_31_sulvanite.inp - OK ( 0.10 sec) c_31_zincblende.inp - OK ( 0.11 sec) c_32_Ag2O.inp - OK ( 0.11 sec) c_32_aPo.inp - OK ( 0.05 sec) c_32_aReO3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-3 (158 of 267) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pexsi (169 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 10.40 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522728 OK ( 8.90 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 10.56 sec) CH4-BP-CAUCHY.inp -8.07859057522728 OK ( 8.79 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 10.96 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 10.47 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003719355 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-3 (153 of 267) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-1 (170 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.39 sec) c_32_B6Cu.inp - OK ( 0.09 sec) c_32_BaHg11.inp - OK ( 0.18 sec) c_32_bcc.inp - OK ( 0.11 sec) c_32_bcristobalite.inp - OK ( 0.22 sec) c_32_Ca33Ge.inp - OK ( 0.24 sec) c_32_Ca7Ge.inp - OK ( 0.30 sec) c_32_causterite.inp - OK ( 0.28 sec) c_32_cferrite.inp - OK ( 0.82 sec) c_32_Cr23C6.inp - OK ( 0.61 sec) c_32_Cr3Si.inp - OK ( 0.11 sec) c_32_CsCl.inp - OK ( 0.07 sec) c_32_Cu2Mg.inp - OK ( 0.27 sec) c_32_Cu3Au.inp - OK ( 0.09 sec) c_32_diamond.inp - OK ( 0.17 sec) c_32_F3W3C.inp - OK ( 0.50 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.21 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.41 sec) c_32_hausterite.inp - OK ( 0.24 sec) c_32_Heusler.inp - OK ( 0.35 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.30 sec) c_32_La2O3.inp - OK ( 0.14 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.37 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.19 sec) c_32_Si34.inp - OK ( 0.37 sec) c_32_Si46.inp - OK ( 0.38 sec) c_32_spinel.inp - OK ( 0.29 sec) c_32_UB12.inp - OK ( 0.28 sec) c_3_Te.inp - OK ( 0.06 sec) c_4_PbZrO3.inp - OK ( 0.09 sec) c_5_AgAuTe4.inp - OK ( 0.10 sec) c_5_AlCl3.inp - OK ( 0.07 sec) c_5_AsCu3S4.inp - OK ( 0.13 sec) c_5_aSe.inp - OK ( 0.21 sec) c_5_AsGa.inp - OK ( 0.06 sec) c_5_AsK3S4.inp - OK ( 0.17 sec) c_5_Au5Mn2.inp - OK ( 0.11 sec) c_5_AuTe2.inp - OK ( 0.13 sec) c_5_B2Pd5.inp - OK ( 0.14 sec) c_5_bSe.inp - OK ( 0.14 sec) c_5_CdTe.inp - OK ( 0.05 sec) c_5_CeNiC2.inp - OK ( 0.08 sec) c_5_CuO.inp - OK ( 0.09 sec) c_5_FeCaSi2O6.inp - OK ( 0.17 sec) c_5_GeS2.inp - OK ( 0.10 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.09 sec) c_5_NiTi.inp - OK ( 0.08 sec) c_5_O2.inp - OK ( 0.06 sec) c_5_P84.inp - OK ( 1.00 sec) c_5_PdSn2.inp - OK ( 0.09 sec) c_5_Pu.inp - OK ( 0.10 sec) c_5_ZrO2.inp - OK ( 0.10 sec) c_7_AgZn.inp - OK ( 0.10 sec) c_7_BiI3.inp - OK ( 0.07 sec) c_7_cubane.inp - OK ( 0.14 sec) c_7_FeTiO3.inp - OK ( 0.14 sec) c_7_PdAl.inp - OK ( 0.25 sec) c_8_AlF3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-4 (164 of 267) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rpa-cubic-scaling (171 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.23 sec) wat_freq_norot.inp 1736.710173 OK ( 0.25 sec) wat_freq_freeze.inp -37.593284 OK ( 0.22 sec) wat_mode_sel.inp - OK ( 0.18 sec) wat_mode_sel_range.inp - OK ( 0.18 sec) wat_md_vib_init.inp 165.643778 OK ( 0.12 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.83 sec) N3dye_geoopt.inp 0.5616272352 OK ( 30.66 sec) N3dye_vib_bfgs.inp 1503.827691 OK ( 6.73 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 2.40 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.79 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.53 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.61 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.50 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-5-vib (161 of 267) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-4-3 (172 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.10 sec) c_17_rutile.inp - OK ( 0.12 sec) c_17_sCrFe.inp - OK ( 0.34 sec) c_17_SeTl.inp - OK ( 0.12 sec) c_17_Si2U3.inp - OK ( 0.10 sec) c_17_SiU3.inp - OK ( 0.10 sec) c_17_TCC.inp - OK ( 0.11 sec) c_17_ThH2.inp - OK ( 0.07 sec) c_17_V4Zn5.inp - OK ( 0.14 sec) c_17_zircon.inp - OK ( 0.14 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.11 sec) c_21_bainite.inp - OK ( 0.10 sec) c_21_bquartz.inp - OK ( 0.09 sec) c_21_CrSi2.inp - OK ( 0.07 sec) c_21_Mg2Ni.inp - OK ( 0.11 sec) c_22_Al5C3N.inp - OK ( 0.16 sec) c_22_bgraphite.inp - OK ( 0.06 sec) c_22_BN.inp - OK ( 0.06 sec) c_22_moissanite4.inp - OK ( 0.11 sec) c_22_moissanite6.inp - OK ( 0.13 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.09 sec) c_23_Fe2P.inp - OK ( 0.10 sec) c_23_KAgCN2.inp - OK ( 0.19 sec) c_24_aLa.inp - OK ( 0.08 sec) c_24_AlB4Mg.inp - OK ( 0.13 sec) c_24_AlCCr2.inp - OK ( 0.13 sec) c_24_AlN3Ti4.inp - OK ( 0.21 sec) c_24_AsTi.inp - OK ( 0.10 sec) c_24_BNk.inp - OK ( 0.09 sec) c_24_CaCu5.inp - OK ( 0.11 sec) c_24_CaIn2.inp - OK ( 0.08 sec) c_24_CMo.inp - OK ( 0.15 sec) c_24_CoSn.inp - OK ( 0.08 sec) c_24_Ctb.inp - OK ( 0.12 sec) c_24_Cu2Te.inp - OK ( 0.08 sec) c_24_CuS.inp - OK ( 0.12 sec) c_24_graphite.inp - OK ( 0.08 sec) c_24_hcpA3.inp - OK ( 0.07 sec) c_24_idealo.inp - OK ( 0.10 sec) c_24_InNi2.inp - OK ( 0.10 sec) c_24_lavesC14.inp - OK ( 0.11 sec) c_24_lavesC36.inp - OK ( 0.19 sec) c_24_Li3N.inp - OK ( 0.07 sec) c_24_LiBC.inp - OK ( 0.12 sec) c_24_londsalite.inp - OK ( 0.12 sec) c_24_MoS2.inp - OK ( 0.08 sec) c_24_Na3As.inp - OK ( 0.09 sec) c_24_Ni3Sn.inp - OK ( 0.11 sec) c_24_NiAs.inp - OK ( 0.09 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.11 sec) c_24_W2B5.inp - OK ( 0.18 sec) c_25_AgAuSe.inp - OK ( 0.10 sec) c_25_AlPS4.inp - OK ( 0.10 sec) c_25_BaS3.inp - OK ( 0.09 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.10 sec) c_27_aS.inp - OK ( 0.22 sec) c_27_aU.inp - OK ( 0.06 sec) c_27_bP.inp - OK ( 0.07 sec) c_27_C3Cr7.inp - OK ( 0.30 sec) c_27_CaCl2.inp - OK ( 0.07 sec) c_27_CaTiO3.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-2 (165 of 267) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-2 (173 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 1.50 sec) He_1.inp -1.399307796698 OK ( 0.06 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.06 sec) He_5.inp -1.408879880907 OK ( 0.07 sec) F_1.inp -24.171954774816 OK ( 0.16 sec) F_2.inp -24.171954774816 OK ( 0.19 sec) F_3.inp -24.171954774816 OK ( 0.19 sec) F_4.inp -23.517790822115 OK ( 0.14 sec) F_5.inp -23.437623684262 OK ( 0.11 sec) U.inp -25598.253318868872 OK ( 23.70 sec) Ru.inp -15.9518066199 OK ( 10.97 sec) Ru_basis.inp -15.951806619855 OK ( 0.21 sec) Ru_conf.inp -15.9897774741 OK ( 20.19 sec) atom_1.inp -0.462506882641 OK ( 0.20 sec) atom_2.inp -0.356859139125 OK ( 0.23 sec) atom_3.inp -0.462506882641 OK ( 0.21 sec) atom_4.inp -0.146531730136 OK ( 0.28 sec) atom_5.inp -0.462506882641 OK ( 0.23 sec) atom_c1.inp -0.460470116001 OK ( 0.07 sec) atom_c2.inp -0.348633649362 OK ( 0.07 sec) atom_c3.inp -0.460470116001 OK ( 0.05 sec) atom_c4.inp -0.038182392054 OK ( 0.05 sec) atom_c5.inp -0.460470116001 OK ( 0.05 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046117 OK ( 1.23 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.06 sec) slater_5.inp 109583.1142107928 OK ( 0.07 sec) slater_6.inp 3762956.0621810784 OK ( 0.72 sec) slater_7.inp -2.8616551247 OK ( 2.43 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.64 sec) slater_10.inp -2.841058209720 OK ( 0.04 sec) Hg.inp -19601.624766751116 OK ( 14.76 sec) C.inp -37.799871796427 OK ( 1.61 sec) C_ADMM.inp -37.758721798836 OK ( 0.39 sec) C_tpss.inp -37.801438870459 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-2 (150 of 267) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-3 (174 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.08 sec) c_8_Fe2P.inp - OK ( 0.10 sec) c_8_gSe.inp - OK ( 0.06 sec) c_8_Ni3S2.inp - OK ( 0.07 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.10 sec) c_9_NiS.inp - OK ( 0.10 sec) c_s24_CrCl3.inp - OK ( 0.17 sec) G_C1.inp - OK ( 0.06 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.07 sec) G_C2v.inp - OK ( 0.06 sec) G_C3h.inp - OK ( 0.07 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.06 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.05 sec) G_C5.inp - OK ( 0.05 sec) G_C5v.inp - OK ( 0.07 sec) G_C6h.inp - OK ( 0.06 sec) G_C6.inp - OK ( 0.07 sec) G_C6v.inp - OK ( 0.07 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.06 sec) G_C8h.inp - OK ( 0.06 sec) G_C8.inp - OK ( 0.07 sec) G_C8v.inp - OK ( 0.05 sec) G_Ci.inp - OK ( 0.05 sec) G_Cinfv.inp - OK ( 0.04 sec) G_Cs.inp - OK ( 0.04 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.05 sec) G_D2.inp - OK ( 0.06 sec) G_D3d.inp - OK ( 0.05 sec) G_D3h.inp - OK ( 0.04 sec) G_D3.inp - OK ( 0.04 sec) G_D4d.inp - OK ( 0.07 sec) G_D4h.inp - OK ( 0.07 sec) G_D4.inp - OK ( 0.05 sec) G_D5d.inp - OK ( 0.03 sec) G_D5h.inp - OK ( 0.04 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.03 sec) G_D6h.inp - OK ( 0.06 sec) G_D6.inp - OK ( 0.05 sec) G_D7d.inp - OK ( 0.07 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.07 sec) G_D8d.inp - OK ( 0.05 sec) G_D8h.inp - OK ( 0.04 sec) G_D8.inp - OK ( 0.04 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.04 sec) G_I.inp - OK ( 0.15 sec) G_Kh.inp - OK ( 0.06 sec) G_Oh.inp - OK ( 0.03 sec) G_O.inp - OK ( 0.07 sec) G_S4.inp - OK ( 0.06 sec) G_S6.inp - OK ( 0.06 sec) G_S8.inp - OK ( 0.06 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.04 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-5 (167 of 267) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rtp-2 (175 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483160 OK ( 13.86 sec) RI_laplace_MP2_CH3.inp -7.261764758835330 OK ( 17.45 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493823 OK ( 17.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-laplace-mp2 (168 of 267) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-6-3 (176 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.14 sec) c_10_Al3Ni2.inp - OK ( 0.08 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.96 sec) c_10_Bi2Te3.inp - OK ( 0.09 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 ( 0.11 sec) c_10_H3Ho.inp - OK ( 0.18 sec) c_10_hgraphite.inp - OK ( 0.08 sec) c_10_LiNbO3.inp - OK ( 0.11 sec) c_10_Mo2B5.inp - OK ( 0.12 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.06 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.13 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.11 sec) c_13_Te4Ti5.inp - OK ( 0.07 sec) c_14_cristaobalite.inp - OK ( 0.08 sec) c_14_keatite.inp - OK ( 0.23 sec) c_14_ST12.inp - OK ( 0.09 sec) c_15_BaS3.inp - OK ( 0.09 sec) c_15_chalcopyrite.inp - OK ( 0.12 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.10 sec) c_17_Al2Cu.inp - OK ( 0.10 sec) c_17_Al3Ti.inp - OK ( 0.10 sec) c_17_Al3Zr.inp - OK ( 0.09 sec) c_17_Al4Ba.inp - OK ( 0.07 sec) c_17_anatase.inp - OK ( 0.09 sec) c_17_aPa.inp - OK ( 0.08 sec) c_17_AsCuSiZr.inp - OK ( 0.12 sec) c_17_AuCu.inp - OK ( 0.06 sec) c_17_B50.inp - OK ( 0.42 sec) c_17_bBeO.inp - OK ( 0.13 sec) c_17_BCT5Si.inp - OK ( 0.06 sec) c_17_bNp.inp - OK ( 0.09 sec) c_17_bSn.inp - OK ( 0.06 sec) c_17_bU.inp - OK ( 0.14 sec) c_17_Cu2Sb.inp - OK ( 0.09 sec) c_17_CuTi3.inp - OK ( 0.07 sec) c_17_Ga2Hf.inp - OK ( 0.13 sec) c_17_gCuTi.inp - OK ( 0.11 sec) c_17_HoCoGa5.inp - OK ( 0.09 sec) c_17_In2S3.inp - OK ( 0.22 sec) c_17_In.inp - OK ( 0.08 sec) c_17_Ir3Si.inp - OK ( 0.12 sec) c_17_Mn12Th.inp - OK ( 0.17 sec) c_17_Mn3O4.inp - OK ( 0.17 sec) c_17_MoB.inp - OK ( 0.14 sec) c_17_MoSi2.inp - OK ( 0.09 sec) c_17_N2.inp - OK ( 0.10 sec) c_17_NbNi8.inp - OK ( 0.15 sec) c_17_NbP.inp - OK ( 0.08 sec) c_17_PbO.inp - OK ( 0.08 sec) c_17_PPr4.inp - OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sym-1 (170 of 267) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-15 (177 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664198 OK ( 5.41 sec) c8_broy.inp -43.77621008751785 OK ( 7.47 sec) c8_broy_gop.inp -44.22132785400963 OK ( 15.81 sec) c8_broy_gapw.inp -41.31719460954728 OK ( 10.15 sec) c8_broy_gapw_gop.inp -41.82739236900945 OK ( 22.43 sec) Ne_nlcc_md.inp -70.15254024270517 OK ( 11.84 sec) c8_broy_elpa.inp -43.77621008751785 OK ( 7.88 sec) Ne_GAPW_nlcc_md.inp -70.17028025545687 OK ( 10.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-6-4 (159 of 267) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-2 (178 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679463E+00 OK ( 20.84 sec) ch3.inp 2.83902802187E+01 OK ( 25.12 sec) ch4-admm.inp -7.10695196109E+00 OK ( 22.03 sec) h2o.inp 1.26297506350E+01 OK ( 15.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-stress (162 of 267) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-2 (179 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599522490615 OK ( 16.63 sec) 2H2O_dpa_2.inp -34.38594667540322 OK ( 16.50 sec) 2H2O_dpa_3.inp -34.38555805568654 OK ( 17.78 sec) 2H2O_dpa_4.inp -34.32111681770056 OK ( 15.76 sec) 2H2O_dpa_5.inp -34.38555806145048 OK ( 27.19 sec) 2H2O_dpa_6.inp -34.32111668176121 OK ( 26.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lrigpw-2 (152 of 267) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-4-2 (180 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731286122 OK ( 18.11 sec) H2_tz2p_lri_diag.inp -1.05776908392504 OK ( 5.72 sec) H2_tz2p_lri_ot.inp -1.10263848159147 OK ( 5.56 sec) O2_opt_lribas.inp 0.0001055025 OK ( 9.51 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 9.61 sec) O2_debug_ints.inp - OK ( 24.06 sec) H2O_lri_stress.inp -17.14960221355710 OK ( 5.38 sec) H2O_lri_inv_autoselect.inp -17.14529622380732 OK ( 2.46 sec) H2O_lri_shg.inp -10.25090613732723 OK ( 5.83 sec) H2O_lri_molopt.inp -17.16068943093164 OK ( 18.82 sec) H2O_lri_ppl.inp 0.00096169 OK ( 17.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lrigpw (151 of 267) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-nonscc (181 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/LIBTEST test_01.inp - OK ( 12.92 sec) test_02.inp - OK ( 3.25 sec) test_pw.inp - OK ( 0.40 sec) test_pw_02.inp - OK ( 0.09 sec) test_pw_03.inp - OK ( 0.05 sec) test_pw_04.inp - OK ( 1.85 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 1.49 sec) test_cp_fm_gemm_02.inp - OK ( 1.09 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 0.08 sec) dbcsr_multistack.inp - OK ( 0.28 sec) dbcsr_types.inp - OK ( 0.31 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.44 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.42 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.33 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 ( 0.22 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 9.07 sec) test_eri_mme_accuracy.inp - OK ( 6.40 sec) test_eri_mme_accuracy_longrange.inp - OK ( 6.43 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 6.56 sec) test_eri_mme_performance.inp - OK ( 8.69 sec) test_minimax.inp - OK ( 0.90 sec) test_shg_integrals_01.inp - OK ( 8.23 sec) test_shg_integrals_02.inp - OK ( 1.80 sec) grid_ref_backend_ortho.inp -21.04944231395036 OK ( 1.59 sec) grid_validate_ortho.inp -21.04944231395036 OK ( 1.88 sec) grid_ref_backend_nonortho.inp -18.04976254476885 OK ( 1.02 sec) grid_validate_nonortho.inp -18.04976254476885 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/LIBTEST (160 of 267) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-2 (182 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-3 CO.inp -113.27555193628868 OK ( 8.70 sec) CO_xastpxhh.inp -103.60211898341174 OK ( 22.58 sec) CO_xastpval.inp -113.27555193676113 OK ( 1.54 sec) CO_xastpxhh_loclist.inp -89.94440214386037 OK ( 4.76 sec) CO_xes_core1homo0.inp -112.77416154443743 OK ( 11.73 sec) CO_xes_core0.5.inp -103.51266887220285 OK ( 21.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-3 (166 of 267) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-4 (183 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287970 OK ( 14.28 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287970 OK ( 13.78 sec) CH3-BP-NONE.inp -7.36784986947963 OK ( 14.29 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 17.73 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702628 OK ( 13.85 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348686 OK ( 20.77 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 11.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-admm-1 (163 of 267) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-5 (184 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 2.10 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 2.15 sec) water_3_dist.inp -0.146090953012E-03 OK ( 2.09 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.46 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 2.10 sec) ethene.inp 0.300193181240E-02 OK ( 0.63 sec) butane.inp 0.465913117368E-01 OK ( 2.11 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.82 sec) deca_ala2.inp -0.103614456435E+01 OK ( 1.01 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.49 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.86 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.57 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.58 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.64 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.55 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.25 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.59 sec) h2po4.inp -0.793833783008E+01 OK ( 1.21 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.09 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.27 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 4.85 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.22 sec) water_intern.inp 0.326709021725E-02 OK ( 0.12 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.23 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.20 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-2 (173 of 267) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-shell-pol (185 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340957 OK ( 13.28 sec) test_pexsi.inp -103.006481136741257 OK ( 8.35 sec) test_entropic_pexsi.inp -31.161826984934617 OK ( 23.45 sec) rho_mixing_pexsi.inp -43.839713739186053 OK ( 40.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pexsi (169 of 267) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-stress (186 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 4.19 sec) HeH-cdft-newton-fd1.inp -2.432124886102767 OK ( 15.11 sec) HeH-cdft-md-newton-1-1.inp -2.438122049243593 OK ( 8.97 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661487278 OK ( 9.11 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661487278 OK ( 9.10 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302402 OK ( 11.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-4-3 (172 of 267) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hirshfeld (187 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.66 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.97 sec) H+.inp 0.016349647995117 OK ( 0.92 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.45 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.19 sec) multipole_charge.inp -15.287642442896628 OK ( 0.12 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.02 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.03 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.02 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.03 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.03 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.05 sec) multipole_zero.inp 0.113890035603410 OK ( 0.06 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.75 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 3.06 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 2.53 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 5.92 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.93 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 2.45 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 13.80 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 8.87 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.38 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.50 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-3 (174 of 267) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-image (188 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 1.01 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 3.72 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.73 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.79 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.12 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.43 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.44 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 3.93 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 4.02 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 3.90 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.40 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.59 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.63 sec) H2O-32-dftb-trs4.inp -32.574186126112380 OK ( 0.68 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 1.09 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-2 (179 of 267) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-4 (189 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 10.50 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 10.76 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 11.80 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 11.49 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 22.17 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005355555 OK ( 11.65 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644217277 OK ( 10.54 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 23.41 sec) G0W0_OH_PBE.inp 11.80 OK ( 18.85 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 6.90 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 19.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gw-cubic (155 of 267) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-meta (190 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.89 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 4.20 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.23 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 2.82 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 2.84 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.07 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.50 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 2.92 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 1.11 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 4.39 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 5.74 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 5.77 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 5.87 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 2.92 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468507 OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rtp-2 (175 of 267) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-2 (191 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.11 sec) ch2o-2.inp -5.82159061359820 OK ( 0.23 sec) ch2o-3.inp -5.81373413468792 OK ( 0.25 sec) ch2o-r.inp -5.81373413468792 OK ( 0.24 sec) h2-1.inp -0.70875565358819 OK ( 0.10 sec) h2-2.inp -0.70875565358819 OK ( 0.07 sec) h2-3.inp -0.70875565358819 OK ( 0.11 sec) h2-4.inp -0.71042952969308 OK ( 0.25 sec) h2o-32_1.inp -131.08636939008778 OK ( 1.14 sec) h2o-32_2.inp -131.07999691054351 OK ( 1.15 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.77 sec) h2o-32_4.inp -131.07520911521178 OK ( 5.66 sec) MoS.inp -2.99616182900092 OK ( 0.73 sec) n2.inp -4.86560729572791 OK ( 1.62 sec) s2.inp -4.83731808711857 OK ( 0.38 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.12 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.64 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 1.32 sec) co2_1.inp -8.55586246566686 OK ( 0.13 sec) co2_2.inp -8.55586246566686 OK ( 0.11 sec) co2_3.inp -8.55586246566686 OK ( 0.12 sec) si_kp1.inp -10.06358203475393 OK ( 2.35 sec) si_kp2.inp - OK ( 16.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/DFTB/regtest-nonscc (181 of 267) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-refine-2 (192 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581155 OK ( 6.36 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728247 OK ( 8.84 sec) CH3-hybrid-handh-lsd.inp -39.50416074421321 OK ( 8.36 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535513 OK ( 8.88 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303163 OK ( 9.77 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 7.04 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-2 (178 of 267) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-2-1 (193 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 4.02 sec) HeH-cdft-newton-fd1backward.inp -2.80099425705737 OK ( 3.64 sec) HeH-cdft-newton-fd2.inp -2.71319927563378 OK ( 5.00 sec) HeH-cdft-newton-fd1central.inp -2.76357433303878 OK ( 4.85 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44853125325231 OK ( 14.22 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516549 OK ( 2.90 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831980824 OK ( 17.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-4-2 (180 of 267) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-vdw-corr-1 (194 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.60 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.55 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.53 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.57 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.52 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.56 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.58 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.59 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452883E-02 OK ( 10.30 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 10.33 sec) mtd_test0_cuthill.inp -0.876148634830E-02 OK ( 10.13 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 10.29 sec) mtd_test0_cuthillslow.inp -0.980794744895E-02 OK ( 10.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-15 (177 of 267) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/DFTB/regtest (195 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.48 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.69 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.49 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.17 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.19 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.18 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.18 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.17 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.49 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.22 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.62 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.20 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.21 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.51 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.29 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.06 sec) sod.inp 0.119421504330E+02 OK ( 0.33 sec) sod2.inp 0.119421504330E+02 OK ( 0.41 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.63 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.54 sec) nacl_wat.inp -0.911029622425E+01 OK ( 4.18 sec) H2O-ST_debug.inp 0.000001978113 OK ( 7.36 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.74 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.70 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 8.14 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 8.32 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-2 (182 of 267) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/xTB/regtest (196 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-4 4ring1.inp -596.99320478994298 OK ( 5.44 sec) 4ring2.inp -596.99253714906945 OK ( 5.47 sec) 5ring1.inp -747.21035426295259 OK ( 5.00 sec) 5ring2.inp -747.21035426295225 OK ( 5.00 sec) 5ring3.inp -747.20965558444539 OK ( 4.92 sec) 6ring1.inp -896.90110401255629 OK ( 4.81 sec) 6ring2.inp -896.90118006226976 OK ( 4.85 sec) 6ring3.inp -896.90058084917450 OK ( 4.58 sec) 6ring4.inp -896.90057395775375 OK ( 4.58 sec) 6ring5.inp -896.90289396067067 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-4 (183 of 267) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-9 (197 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.94 sec) htest_2.inp -17.14603641519601 OK ( 1.00 sec) htest_3.inp -17.14603641519601 OK ( 1.36 sec) htest_4.inp -17.14603641519601 OK ( 0.95 sec) htest_5.inp -17.14603641519601 OK ( 0.94 sec) htest_6.inp -17.14603641519601 OK ( 1.66 sec) htest_7.inp -17.13771713041174 OK ( 1.40 sec) htest_8.inp -17.13771713041174 OK ( 1.32 sec) htest_9.inp -17.13771713041174 OK ( 1.93 sec) hlsd_1.inp -16.81101156813313 OK ( 1.86 sec) hlsd_2.inp -16.81101156813313 OK ( 2.70 sec) hlsd_3.inp -16.81101156813313 OK ( 1.79 sec) hlsd_4.inp -16.81101156813313 OK ( 1.89 sec) hlsd_5.inp -16.81101156813313 OK ( 2.46 sec) hlsd_6.inp -16.80070757658131 OK ( 2.29 sec) hlsd_7.inp -16.80070757658131 OK ( 2.36 sec) hlsd_8.inp -16.80070757658131 OK ( 3.32 sec) hlsd_9.inp -16.80070757658131 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hirshfeld (187 of 267) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-gapw (198 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137075083 OK ( 17.67 sec) si8_lsd_broy_wc_list.inp 992.1693044616 OK ( 17.50 sec) si8_lsd_broy_wc_list_rst.inp 991.9475822676 OK ( 17.53 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 17.49 sec) c8_kerker.inp -44.11857062837738 OK ( 4.44 sec) c8_pmix.inp -43.56688833744247 OK ( 4.63 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-6-3 (176 of 267) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-4-1 (199 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669219 OK ( 0.92 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.90 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.91 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 1.05 sec) o2_ot_chol_1.inp -31.70785812512633 OK ( 1.19 sec) o2_ot_chol_diis_1.inp -31.82229826058810 OK ( 1.24 sec) o2_ot_lwdn_1.inp -31.70373819277471 OK ( 1.10 sec) o2_ot_lwdn_diis_1.inp -31.81621403029275 OK ( 1.46 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.37 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.34 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.39 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.39 sec) h2o_ot_precond_7.inp -15.97103079420194 OK ( 0.41 sec) h2o_ot_precond_8.inp -15.97103079420194 OK ( 0.40 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.37 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.36 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.55 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.55 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.63 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.64 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.69 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.68 sec) no_ot_precond_10.inp -24.51330398781545 OK ( 0.50 sec) no_ot_precond_11.inp -24.51330398781545 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-refine-2 (192 of 267) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-4 (200 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.00 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 6.09 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.97 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 15.53 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 14.95 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 8.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-5 (184 of 267) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/TMC/regtest (201 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.20 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 ( 0.19 sec) epc_1.inp -4.07357205844602 OK ( 0.27 sec) epc_2.inp -4.07355023693330 OK ( 0.18 sec) epc_3.inp -4.10500910796087 OK ( 0.22 sec) epc_4.inp -4.07358020377115 OK ( 0.32 sec) fdeb_1.inp - OK ( 2.65 sec) fdeb_2.inp - OK ( 2.49 sec) fdeb_3.inp - OK ( 2.06 sec) fdeb_4.inp - OK ( 3.08 sec) fdeb_5.inp - OK ( 2.22 sec) fdeb_6.inp - OK ( 3.17 sec) fdeb_7.inp - OK ( 4.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/DFTB/regtest (195 of 267) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-1 (202 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 4.71 sec) 2gly_IT-NEB-CV.inp -1.78745287521748 OK ( 6.72 sec) 2gly_IT-NEB-CV-res.inp -1.79824935433849 OK ( 2.88 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294822901 OK ( 13.60 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84441041072540 OK ( 12.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-4 (189 of 267) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-chi-1 (203 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.27 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.29 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.29 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.29 sec) epc_1.inp -5.77019903377017 OK ( 0.37 sec) epc_2.inp -5.77017237051011 OK ( 0.27 sec) epc_3.inp -5.77019903377017 OK ( 0.33 sec) epc_4.inp -5.77021119370205 OK ( 0.50 sec) fdeb_1.inp - OK ( 2.57 sec) fdeb_2.inp - OK ( 2.63 sec) fdeb_3.inp - OK ( 2.25 sec) fdeb_4.inp - OK ( 3.31 sec) fdeb_5.inp - OK ( 2.30 sec) fdeb_6.inp - OK ( 3.29 sec) fdeb_7.inp - OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/xTB/regtest (196 of 267) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-14 (204 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976332 OK ( 10.40 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 11.76 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 10.86 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 17.69 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-image (188 of 267) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-10 (205 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.04 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.21 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.91 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.55 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.21 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.49 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.93 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.72 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.79 sec) TMC_sub_box.inp - OK ( 1.53 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.15 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/TMC/regtest (201 of 267) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-refine (206 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 43.48 sec) acid_water_meta.inp -79.84585655597152 OK ( 12.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-meta (190 of 267) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-1 (207 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113616 OK ( 9.07 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.61 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.14 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.17 sec) dftd2_t4.inp -0.02785607360072 OK ( 5.17 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.84 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.28 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.39 sec) dftd3src1.inp -0.02610167828267 OK ( 8.59 sec) dftd3src2.inp -0.01190472610032 OK ( 19.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dft-vdw-corr-1 (194 of 267) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/SE/regtest_2 (208 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 17.08 sec) H2-vib_tc.inp -5.75138548 OK ( 17.04 sec) H2O-2.inp -17.14619644944921 OK ( 2.22 sec) H2O-3.inp -17.14553123442888 OK ( 2.53 sec) H2O-4.inp -17.14677584577016 OK ( 2.52 sec) ZrO.inp -62.20520122490161 OK ( 2.94 sec) Ar-12.inp -21.04251999575884 OK ( 2.09 sec) Ar-13.inp -21.12624107439688 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-2-1 (193 of 267) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-1 (209 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.37 sec) pot_input.inp 0.427871243040E-01 OK ( 0.10 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.12 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.11 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.12 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.11 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.13 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.12 sec) gmax.inp -0.108299222629E+01 OK ( 0.21 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.19 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.63 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.58 sec) argon.inp -0.211229963864E+00 OK ( 1.21 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.26 sec) water_1.inp 0.374760458659E-02 OK ( 2.06 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.27 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.27 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.27 sec) water_2.inp 0.268336530288E-02 OK ( 1.94 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-1-1 (202 of 267) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-2 (210 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494426 OK ( 44.17 sec) H2O-02.inp -17.157097357546625 OK ( 22.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-2 (191 of 267) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-2-erf (211 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566766 OK ( 30.93 sec) C2H4_GRRM.inp -13.92453880694731 OK ( 0.77 sec) h2o_GRRM.inp 1465.664690 OK ( 4.06 sec) C2H4_frozen_GRRM.inp -13.92453880694731 OK ( 0.80 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.65 sec) C2H4_SCINE.inp -13.13721155240686 OK ( 1.40 sec) h2o_SCINE.inp 1465.664690 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gpw-9 (197 of 267) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-md-lgvregion (212 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 3.98 sec) HeH-cdft-secant.inp -2.43380161367025 OK ( 5.96 sec) HeH-cdft-broyden-bt1.inp -2.43247404298248 OK ( 10.15 sec) HeH-cdft-broyden-bt2.inp -2.43226496743166 OK ( 9.88 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788890595 OK ( 7.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-4-1 (199 of 267) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-2-swave (213 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.22 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.45 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.51 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.52 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.55 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.808816509404E+00 OK ( 3.53 sec) imp_test_11.inp 0.804574647188983 OK ( 0.05 sec) imp_test_12.inp 0.804574647188983 OK ( 0.17 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.04 sec) opbend_test.inp 3.691532536434223 OK ( 0.17 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.05 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.06 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.07 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 ( 0.04 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 ( 0.05 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.05 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-14 (204 of 267) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-8 (214 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 6.51 sec) crys_per_qmmm_anal.inp -0.03306937253957 OK ( 6.25 sec) crys_per_qmmm_spln.inp -0.03306936689279 OK ( 6.07 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 3.15 sec) acn-qmmm-re.inp -14.78512402427935 OK ( 1.95 sec) acn-conn-1.inp -291.98859224795979 OK ( 6.83 sec) wat_nacl.inp -16.691503876245211 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-4 (200 of 267) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-2 (215 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730748 OK ( 7.15 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 7.21 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475015 OK ( 22.04 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 10.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-gapw (198 of 267) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-eda (216 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.23 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.27 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.26 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.28 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.31 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.27 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.37 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.41 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.29 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.38 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.63 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.41 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.52 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.52 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.61 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.40 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-10 (205 of 267) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-gauss (217 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429552209 OK ( 53.37 sec) input_shell.inp -178.836492433103871 OK ( 52.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-shell-pol (185 of 267) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-3 (218 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.49 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.76 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.78 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.50 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.10 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.52 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.35 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.48 sec) Si_tersoff_qmmm.inp -3418.06809308972379 OK ( 12.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/SE/regtest_2 (208 of 267) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-epr-2 (219 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 1.90 sec) h2o_ot_refine_2.inp -17.09533893327906 OK ( 1.92 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 2.21 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 2.17 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 3.12 sec) o2_ot_refine_2.inp -31.29867256671336 OK ( 3.02 sec) o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 3.54 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 3.41 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 3.20 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-refine (206 of 267) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-1-vib (220 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 6.27 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 6.66 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 15.53 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 16.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-chi-1 (203 of 267) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-elpa-qr (221 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 5.96 sec) water-cdft-1.inp 7.980507208154 OK ( 0.95 sec) water-cdft-2.inp 7.980507208154 OK ( 1.11 sec) water-cdft-3.inp 7.980507208154 OK ( 1.07 sec) water-cdft-4.inp 7.980507208154 OK ( 1.00 sec) water-cdft-5.inp 7.980507208154 OK ( 1.05 sec) water-cdft-6.inp 7.980507208154 OK ( 0.98 sec) water-cdft-9.inp 9.993315307080 OK ( 13.56 sec) water-cdft-7.inp 7.895327942825 OK ( 1.04 sec) water-cdft-8.inp 7.980463707323 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-1 (207 of 267) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-all-electron (222 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.03 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.04 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.02 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.04 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.04 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 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 ( 0.04 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.05 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.03 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.03 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.02 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.04 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-gauss (217 of 267) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-1 (223 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 3.36 sec) NO2-ROKS.inp -203.77833570926873 OK ( 8.48 sec) C-levelshift.inp -37.44694658478200 OK ( 3.69 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 10.79 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-gapw-2 (210 of 267) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FARMING/regtest-1 (224 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 4.13 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.79 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.88 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.89 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.85 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.79 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.91 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.99 sec) HeH-cdft-5.inp 0.1451730892984 OK ( 2.22 sec) HeH-cdft-6.inp 0.1451730892984 OK ( 2.12 sec) HeH-cdft-7.inp 0.1451730892984 OK ( 2.11 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.84 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-2 (215 of 267) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/TMC/regtest_ana_post_proc (225 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007081 OK ( 16.46 sec) Li.inp -7.442887463667535 OK ( 24.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mp2-1 (209 of 267) done in 43.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 4.65 sec) G87_2.inp -0.145433971013E+01 OK ( 4.63 sec) G96.inp -0.136974966200E+01 OK ( 4.55 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 4.68 sec) water.inp -0.217671791224E-04 OK ( 2.19 sec) water_vel.inp 0.326955141886E-03 OK ( 2.25 sec) water_2.inp 0.210987116850E-02 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-8 (214 of 267) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FE/regtest-1 (226 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-9 (227 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744068 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733211 OK ( 0.65 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301399 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760114 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.86 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 1.13 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 1.62 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799045 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-2-swave (213 of 267) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-refine-3 (228 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653134 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125532 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.85 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 1.14 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773296 OK ( 3.23 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 3.29 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 3.44 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 4.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-2-erf (211 of 267) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-11 (229 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030229 OK ( 3.65 sec) langevin_regions-2.inp -34.29678091854980 OK ( 3.89 sec) langevin_regions-3.inp -34.28350497030229 OK ( 3.77 sec) langevin_regions-4.inp -34.28727330165425 OK ( 3.82 sec) langevin_regions-5.inp -34.36743843099350 OK ( 5.20 sec) langevin_regions-6.inp -34.36335813031282 OK ( 5.04 sec) langevin_regions-7.inp -34.37404120268233 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-md-lgvregion (212 of 267) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-as (230 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053323 OK ( 30.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-eda (216 of 267) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rtp-1 (231 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.62 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.12 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.14 sec) TMC_ana_dip_cl.inp - OK ( 0.10 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.10 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.22 sec) TMC_ana_extend_trajectory.inp - OK ( 0.62 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/TMC/regtest_ana_post_proc (225 of 267) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-13 (232 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.70 sec) farming-2.inp - OK ( 1.66 sec) farming-3.inp - OK ( 1.03 sec) farming-4.inp - OK ( 1.74 sec) farming-5.inp - OK ( 2.13 sec) farming-6.inp - OK ( 0.78 sec) farming-7.inp - OK ( 1.51 sec) farming-8.inp - OK ( 1.80 sec) farming-9.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FARMING/regtest-1 (224 of 267) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-3 (233 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/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 ( 0.50 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.81 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.62 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.79 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.42 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.53 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.52 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.55 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-9 (227 of 267) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-2 (234 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 4.91 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 5.81 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 11.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-all-electron (222 of 267) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-3-1 (235 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/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 ( 0.46 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.49 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.44 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-11 (229 of 267) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mom-1 (236 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881088 OK ( 4.45 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.11 sec) wfn_ex3.inp -636.12635356502699 OK ( 4.59 sec) wfn_ex4.inp -636.12635359100341 OK ( 5.19 sec) H2O-4.inp -636.04298707892212 OK ( 8.09 sec) LiH.inp 1.04528094398E+01 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-3 (218 of 267) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-1 (237 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088586 OK ( 6.90 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104164 OK ( 6.74 sec) H2O-hybrid-pbe0.inp -76.31995335312681 OK ( 7.12 sec) H2O-hybrid-b3lyp.inp -76.37338940401864 OK ( 6.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hybrid-1 (223 of 267) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-3 (238 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 1.53 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683765 OK ( 1.58 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232893 OK ( 2.13 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232893 OK ( 2.18 sec) h2o_ot_refine_3.inp -17.08884672065215 OK ( 0.73 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.93 sec) o2_ot_refine_3.inp -31.60858514413055 OK ( 1.32 sec) o2_ot_refine_4.inp -31.58768162895353 OK ( 1.25 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.42 sec) h2o_ot_precond_2.inp -16.06790080254980 OK ( 0.36 sec) h2o_ot_precond_3.inp -16.02559849783376 OK ( 0.46 sec) h2o_ot_precond_4.inp -15.85782186391538 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-refine-3 (228 of 267) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/optimize_input/regtest-1 (239 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 11.47 sec) check_ex_14.inp 0.005020140884419 OK ( 0.13 sec) test_ex_14.inp 0.005020140884419 OK ( 0.15 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.15 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.03 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-13 (232 of 267) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-spin-spin-1 (240 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 7.07 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 7.40 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 7.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FE/regtest-1 (226 of 267) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-properties/resp (241 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 18.16 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 7.95 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-epr-2 (219 of 267) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-2 (242 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.15 sec) driver.inp 0.1072347063760515E+03 OK ( 0.64 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.20 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/optimize_input/regtest-1 (239 of 267) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-1 (243 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 4.49 sec) be.inp -14.49107600944470 OK ( 18.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-as (230 of 267) done in 25.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775334 OK ( 2.20 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 2.26 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 2.25 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-1 (237 of 267) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-field (244 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FE/regtest-3 (245 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564926 OK ( 4.25 sec) H2plus-rtp-1.inp -0.52809706564926 OK ( 1.64 sec) H2-rtp.inp -0.90223968349592 OK ( 2.85 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.76 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.61 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rtp-1 (231 of 267) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-optbas (246 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153416 OK ( 1.85 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 1.08 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 1.09 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 1.11 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-pao-3 (238 of 267) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-elpa (247 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 2.45 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 2.20 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 1.76 sec) 2gly_DIIS-SD-2.inp -1.06490775790866 OK ( 2.27 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 2.07 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-2 (234 of 267) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-linearscaling (248 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-field efield.inp - OK ( 0.42 sec) dfield.inp - OK ( 0.21 sec) efield_md.inp 0.374760458659E-02 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-field (244 of 267) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-elpa (247 of 267) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SWARM/regtest-glbopt-1 (249 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/TAMC/regtest (250 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.69 sec) H-0.inp -0.319258384771667 OK ( 0.15 sec) H2-0.inp -0.993280881213762 OK ( 0.44 sec) H2.inp -0.037305167769230 OK ( 0.36 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SE/regtest-3-1 (243 of 267) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS (251 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 4.15 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 5.74 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 5.92 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575082 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-cdft-3-1 (235 of 267) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-3 (252 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.63 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.49 sec) LJ10_mincrawl_1.inp -0.28422190E-01 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/SWARM/regtest-glbopt-1 (249 of 267) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lsroks (253 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 5.48 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FE/regtest-3 (245 of 267) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-lrigpw (254 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 2.67 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 2.35 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 2.65 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 2.50 sec) h2o_pbe_t1.inp -16.96729857610820 OK ( 3.12 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 2.56 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-mom-1 (236 of 267) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FE/regtest-2 (255 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.16 sec) ch4-gapw-issc-2.inp 0.1124132863262001E+01 OK ( 2.44 sec) no-gapw-issc-1.inp 0.2411285287389562E+03 OK ( 2.82 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.27 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.16 sec) he-polar-1.inp 0.136258E+02 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-spin-spin-1 (240 of 267) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.60 sec) w3-filter.inp -51.14051793253790 OK ( 3.19 sec) w3-filter-2.inp -78.30555080313488 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-linearscaling (248 of 267) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-fftw (256 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-quip (257 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.63 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NEB/regtest-3 (252 of 267) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-libxc (258 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-quip (257 of 267) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-plumed2 (259 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-plumed2 (259 of 267) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sto (260 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 14.12 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.63 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-3 (233 of 267) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-laplace-mp2-cubic (261 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.07 sec) C_tpss_libxc.inp -37.642908568791 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/ATOM/regtest-libxc (258 of 267) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-4 (262 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097492 OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QMMM/QS/regtest-lrigpw (254 of 267) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-trustr (263 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.17 sec) CH3OH_periodic.inp 2.456029 OK ( 1.14 sec) graphite.inp -1.073313 OK ( 6.32 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.09 sec) graphite_REPEAT.inp 0.006058 OK ( 8.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-properties/resp (241 of 267) done in 21.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983226 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-fftw (256 of 267) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nlmo (264 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-ri (265 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/FE/regtest-2 (255 of 267) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lsroks O2.inp -31.43642997434303 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-lsroks (253 of 267) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-gal19 (266 of 267) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NNP/regtest-1 (267 of 267) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 15.17 sec) he2_bug_disp.inp 0.144732E+03 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nmr-2 (242 of 267) done in 21.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS C.inp -5.33863059845552 OK ( 12.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS (251 of 267) done in 14.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 18.58 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 18.97 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 18.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-elpa-qr (221 of 267) done in 59.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/TAMC/regtest dimer.inp -31.336010771911614 OK ( 15.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/TAMC/regtest (250 of 267) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316852E-02 OK ( 10.21 sec) LiH-stress-lda-uks.inp -5.41331233597E-02 OK ( 12.69 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 13.56 sec) LiH-stress-pbe-uks.inp 1.15090744259E-01 OK ( 19.28 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 12.26 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 80.79 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490020E-01 OK ( 19.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-stress (186 of 267) done in 173.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sto H2O_t1.inp -75.65968909945745 OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-sto (260 of 267) done in 12.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845313 OK ( 3.48 sec) opt-1.inp -.46916008E+03 OK ( 20.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-optbas (246 of 267) done in 26.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171474 OK ( 12.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/Fist/regtest-gal19 (266 of 267) done in 14.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 4.56 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 4.58 sec) vib-mixed.inp 2160.693948 OK ( 12.25 sec) dip-mixed.inp -17.248506334912953 OK ( 2.91 sec) vib-int-mixed.inp 2284.489403 OK ( 44.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ot-1-vib (220 of 267) done in 73.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910466 OK ( 1.82 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910466 OK ( 1.64 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 1.19 sec) H2O-dft-ls-PROOT4.inp -17.031737702676047 OK ( 1.65 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 1.18 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 1.17 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154338 OK ( 1.15 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 1.75 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154271 OK ( 1.17 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 1.16 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910462 OK ( 1.16 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 1.15 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 1.14 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 1.14 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154352 OK ( 1.16 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-dm-ls-scf-4 (262 of 267) done in 29.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 7.92 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.42 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 7.46 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 6.93 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 6.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/NNP/regtest-1 (267 of 267) done in 33.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719890 OK ( 15.75 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943395 OK ( 15.99 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943389 OK ( 15.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-ri-laplace-mp2-cubic (261 of 267) done in 51.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 23.32 sec) Si-nlmos.inp 118.5296581662 OK ( 22.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-nlmo (264 of 267) done in 48.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846595463 OK ( 11.52 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828299495 OK ( 10.97 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269152 OK ( 6.82 sec) Cubic_RPA_CH3.inp -7.414901056475061 OK ( 16.65 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386951013 OK ( 10.03 sec) RPA_kpoints_H2O.inp -17.384612021186591 OK ( 85.48 sec) RPA_kpoints_H2O_batched.inp -17.384612021219439 OK ( 136.04 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519584 OK ( 21.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-rpa-cubic-scaling (171 of 267) done in 305.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 31.39 sec) FHchain-dogleg.inp -99.282984855903976 OK ( 48.49 sec) water-ionic-md-cauchy.inp -33.942337065602523 OK ( 9.29 sec) ice-block-diag-trustr.inp -137.557304501038232 OK ( 35.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-almo-trustr (263 of 267) done in 127.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358693 OK ( 8.94 sec) H2O-hfx-identity.inp -75.70775582874656 OK ( 9.55 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303451639 OK ( 27.34 sec) H2O-hybrid-b3lyp.inp -76.15358900493879 OK ( 1.74 sec) CH-hfx-ri-mo.inp -37.91967383839938 OK ( 1.54 sec) CH-hfx-ri-rho.inp -38.26006228356137 OK ( 11.25 sec) CH3-ADMM.inp -7.36918928538378 OK ( 9.79 sec) CH3-hfx-converged.inp -7.21317273071270 OK ( 36.78 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949162402 OK ( 40.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/tests/QS/regtest-hfx-ri (265 of 267) done in 152.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-11-28_11-46-22 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=247.86, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=91.3252, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=67.19959999999983, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=39.62199999999994, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=23.204000000000008, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=12.25, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3397 Total number of tests 3397 GREPME 0 0 3397 0 3397 X Summary: correct: 3397 / 3397; 41min Status: OK -------------------------------------------------------------------------- Regtest took 2477.00 seconds. -------------------------------------------------------------------------- Sat Nov 28 12:27:38 UTC 2020 *************************** testing ended ******************************** Reading tracefile coverage.info Summary coverage rate: lines......: 83.3% (354527 of 425466 lines) functions..: 73.6% (8319 of 11296 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=83.3, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=73.6, yerr=0 Uploading artifacts... done EndDate: 2020-11-28 12:30:40+00:00