StartDate: 2020-04-17 19:53:11+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: a91bc394e0574b95aeb92b8917db6252c02aed1d CommitTime: 2020-04-17 13:03:34 +0200 CommitAuthor: Hans Pabst CommitSubject: collect code optimizations on top of #864 and #868 (#869) 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: a91bc394e0574b95aeb92b8917db6252c02aed1d CommitTime: 2020-04-17 13:03:34 +0200 CommitAuthor: Hans Pabst CommitSubject: collect code optimizations on top of #864 and #868 (#869) ========== 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 Fri Apr 17 19:55:06 UTC 2020 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06 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: a91bc394e0574b95aeb92b8917db6252c02aed1d Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: e4579de89417c79d9d76be781c4018f5476e6d71 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2020-04-17 13:03:34 +0200 CommitAuthor: Hans Pabst CommitAuthorEmail: hfp@users.noreply.github.com CommitSubject: collect code optimizations on top of #864 and #868 (#869) --------------------------- 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 115596 115596 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-9.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.2.0/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 -Werror=uninitialized -Wno-maybe-uninitialized -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-0.3.7/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-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.0.7/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/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-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/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-0.3.7/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-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.0.7/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/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-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/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-0.3.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.7/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-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/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-2.0.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.0.7/lib' -L'/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/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-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -L'/opt/cp2k-toolchain/install/sirius-6.4.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.4.4/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_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 9.2.0 Copyright (C) 2019 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-9.2.0/bin/gcc --version gcc (GCC) 9.2.0 Copyright (C) 2019 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) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (pdbg) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc12 (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-2020-04-17_19-55-06/make.out) make -j 32 ARCH=local_coverage VERSION=pdbg went fine (1 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local_coverage/pdbg/../../..//exe/local_coverage/cp2k.pdbg : linux-vdso.so.1 (0x00007ffc963ed000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f66781f5000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f6677faa000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f6677a61000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f667783d000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f66773ce000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f6677194000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f6676f8d000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f6676d89000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007f66769aa000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f667678d000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f667656e000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f667635a000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f6675f37000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f6675d30000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f667581d000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f66755fa000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.7/lib/libopenblas_omp.so.0 (0x00007f667487c000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f66745fe000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f667416e000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f6673dd0000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007f6673b9a000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f6673982000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f667373b000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f667334a000) /lib64/ld-linux-x86-64.so.2 (0x00007f6678427000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f6672975000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f667276d000) -------------------------------------------------------------------------- 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-2020-04-17_19-55-06/test/UNIT/parallel_rng_types_unittest (1 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/UNIT/parallel_rng_types_unittest (1 of 261) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/test/UNIT/libcp2k_unittest (2 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-corr_dipm (3 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-gapw (4 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rs-dhft (5 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sos-mp2-lr (6 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rpa-lr (7 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-lr (8 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-xastdp (9 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/UNIT/libcp2k_unittest (2 of 261) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-negf (10 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-negf-fft (11 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-rpa-axk (12 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-rpa-rse (13 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-hirshfeld-2 (14 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-hirshfeld (15 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SIRIUS/regtest-1 (16 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-embed (17 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pod (18 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 5.21 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.87 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.01 sec) HeH-cdft-1.inp 1.135281644087 OK ( 1.02 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.97 sec) HeH-cdft-3.inp 1.197176193160 OK ( 1.23 sec) HeH-cdft-4.inp 1.567706385954 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-hirshfeld (15 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-debug-1 (19 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 5.15 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 2.73 sec) HeH-cdft-state-2.inp 1.849710970029 OK ( 6.15 sec) HeH-mixed-cdft-1.inp 204.357138289230 OK ( 1.64 sec) HeH-mixed-cdft-2.inp 154.149819064089 OK ( 1.82 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 1.92 sec) HeH-mixed-cdft-8.inp 204.357138289230 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-hirshfeld-2 (14 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-debug-2 (20 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143445 OK ( 13.24 sec) H2O-srLDAlrMP2.inp -14.953293495365916 OK ( 14.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rs-dhft (5 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-debug-3 (21 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775049 OK ( 25.29 sec) Cubic_RPA_RSE_H2.inp -1.174785704119884 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-rpa-rse (13 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-diag (22 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661932 OK ( 21.95 sec) H2O-sos-mp2-lr.inp -16.861066997408034 OK ( 20.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sos-mp2-lr (6 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-1 (23 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411406922 OK ( 25.60 sec) RPA_AXK_H2O_svd.inp -17.230359328493979 OK ( 25.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-rpa-axk (12 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-2 (24 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025427 OK ( 13.09 sec) run-corr_dipm-UKS.inp 0.0002023506 OK ( 42.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-corr_dipm (3 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-3 (25 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265914 OK ( 18.80 sec) H2O-mp2-gpw-lr.inp -16.964068900743438 OK ( 10.33 sec) H2O-ri-mp2-lr.inp -16.861821881785882 OK ( 14.24 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 25.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-lr (8 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-4 (26 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621637 OK ( 16.88 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018891 OK ( 8.27 sec) H2O-rpa-axk-lr.inp -16.840956522840148 OK ( 19.12 sec) H2O-rpa-cubic-lr.inp -16.867724875643795 OK ( 20.88 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753815 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rpa-lr (7 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-5 (27 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-negf li_chain.inp - OK ( 96.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-negf (10 of 261) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-strong (28 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 3.64 sec) H2O-32-xtb-ls-2.inp -46.150675466684639 OK ( 1.06 sec) H2O-32-xtb-ls-3.inp -92.315985245115868 OK ( 1.36 sec) H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 2.00 sec) H2O-32-xtb-ls-5.inp -92.315984901303722 OK ( 2.08 sec) H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 1.87 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 2.00 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 1.96 sec) H2O-xtb-tc2-1.inp -92.315984177974755 OK ( 2.16 sec) H2O-xtb-tc2-2.inp -92.315984177974855 OK ( 1.76 sec) H2O-32-xtb-trs4.inp -46.150675498716282 OK ( 0.94 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716282 OK ( 0.94 sec) h2o_vib.inp 1465.664690 OK ( 4.28 sec) tmol.inp -41.908538858132438 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-4 (26 of 261) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-elpa-2 (29 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225579 OK ( 1.10 sec) H2O-elpa-redistribute-forced.inp -16.973327967225579 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-elpa-2 (29 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-5 (30 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 113.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-negf-fft (11 of 261) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Pimd/regtest-1 (31 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SIRIUS/regtest-1 Au.inp -147.225566687851511 OK ( 19.59 sec) Fe.inp -253.637351914055984 OK ( 19.15 sec) Fe_dos.inp -253.637351914055984 OK ( 19.18 sec) He-full-potential.inp -2.834735469030258 OK ( 61.07 sec) SrVO.inp -156.376729554356587 OK ( 23.16 sec) LiF.inp -36.658529505781871 OK ( 7.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SIRIUS/regtest-1 (16 of 261) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Pimd/regtest-2 (32 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.37 sec) h2o_rtp.inp -5.76549019125162 OK ( 13.84 sec) h2o_emd.inp -5.76683221361974 OK ( 8.14 sec) si8_wan.inp -14.36403406798006 OK ( 5.18 sec) si_kp.inp -14.75266668089121 OK ( 10.02 sec) tmol.inp -41.90853885813242 OK ( 2.14 sec) ch2o.inp -7.84456570305607 OK ( 0.42 sec) ch2o_print.inp -7.84456570305607 OK ( 0.66 sec) ch2o_cube.inp -7.84456570305608 OK ( 2.96 sec) ch2o_dens.inp -7.84456570305607 OK ( 3.02 sec) ch2o_loc.inp -13.55045387785838 OK ( 2.54 sec) ch2o_mos.inp -7.84456570305608 OK ( 1.37 sec) si_print.inp -14.75266668088225 OK ( 8.91 sec) si_band.inp -14.75266668088225 OK ( 7.62 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.55 sec) graphite-stm.inp -7.91352193418532 OK ( 11.67 sec) si_dos.inp -14.75266668088225 OK ( 8.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-3 (25 of 261) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-grad (33 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 4.21 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 7.35 sec) H2O-field.inp - OK ( 28.39 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.76 sec) HF-field.inp -5.62817044142930 OK ( 3.65 sec) HF-field-gopt.inp -5.66007154618614 OK ( 2.19 sec) HF-field-debug.inp - OK ( 23.32 sec) HF-dfilter-debug.inp - OK ( 12.26 sec) HF-dfield-gopt.inp -5.66113975866983 OK ( 4.89 sec) HF-dfield.inp -5.66099020967573 OK ( 1.72 sec) HF-dfield-debug.inp - OK ( 12.90 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.26 sec) HF-loc-field-gopt.inp -5.66976248357300 OK ( 2.71 sec) HF-loc-field-debug.inp - OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-2 (24 of 261) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kp-2 (34 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 2.39 sec) He2H-cdft-state-1a.inp 1.594524947122 OK ( 5.03 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 9.22 sec) He2H-cdft-state-2a.inp 1.994632273707 OK ( 9.63 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 4.53 sec) He2H-mixed-cdft-1.inp -6.84813719604619 OK ( 3.97 sec) He2H-mixed-cdft-2.inp -7.90368524147084 OK ( 3.99 sec) He2H-mixed-cdft-3.inp -5.78009324694629 OK ( 2.94 sec) He2H-mixed-cdft-4.inp -6.73674733946097 OK ( 16.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-5 (30 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-2 (35 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 82.30 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 90.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-debug-3 (21 of 261) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt-2 (36 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 45.12 sec) bn.inp -50.599959228858154 OK ( 52.87 sec) BNH2-sheet.inp -13.641848381243717 OK ( 28.53 sec) FH-chain.strong.inp -98.638850796080717 OK ( 10.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-strong (28 of 261) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt-3 (37 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 2.19 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.64 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.23 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.87 sec) tmol.inp -41.90853885813242 OK ( 1.51 sec) h2.inp -1.03458111733093 OK ( 0.80 sec) h2o-md.inp -185.14802701318166 OK ( 26.80 sec) h2o_str.inp -5.76547341028093 OK ( 10.05 sec) h2o-atprop.inp -185.16704903931216 OK ( 32.27 sec) h2o-atprop0.inp -187.45499307089003 OK ( 4.71 sec) si_geo.inp -14.55678348854957 OK ( 8.52 sec) si_kp.inp -14.75431646498811 OK ( 94.52 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-1 (23 of 261) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-p-efield (38 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 14.46 sec) Ne-LDA-e_range.inp 829.640328 OK ( 4.69 sec) H2O-B3LYP-full.inp 519.570612 OK ( 17.28 sec) H2O-B3LYP-full-restart.inp - OK ( 2.52 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 24.30 sec) Ne-pbc-truncated.inp 890.773794 OK ( 8.42 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 11.55 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 8.34 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 10.38 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 9.98 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 50.14 sec) CH3-PBE-uks.inp 265.243341 OK ( 60.22 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 8.84 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 10.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-xastdp (9 of 261) done in 252.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-stress (39 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 5.09 sec) He2-cdft-diag-1.inp -4.526329437291807 OK ( 6.37 sec) He2-cdft-diag-2.inp -4.526329530761163 OK ( 5.79 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 3.04 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 3.19 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 3.08 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 3.03 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 3.07 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 2.98 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112696964 OK ( 5.02 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417847069 OK ( 5.32 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790086096 OK ( 3.25 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520158 OK ( 35.13 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492489 OK ( 31.21 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075426403 OK ( 42.94 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550175683 OK ( 39.30 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401466 OK ( 20.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-diag (22 of 261) done in 230.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-rpa (40 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 31.82 sec) hellium-pbe-4A.inp -4.96152027219960 OK ( 61.95 sec) hellium-pbe-5A.inp -4.96149931117164 OK ( 46.71 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 39.55 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 108.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pod (18 of 261) done in 293.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kg (41 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 27.31 sec) h2o_polar.inp 0.164538039001E+02 OK ( 39.27 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 21.78 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 27.10 sec) h2o_gga.inp 0.163373158129E+02 OK ( 74.53 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 90.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-debug-1 (19 of 261) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ec (42 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 87.75 sec) ice.inp -46.31849039679943 OK ( 24.15 sec) ice2.inp -46.30633640977952 OK ( 65.91 sec) Ru_geo.inp -7.01246011345763 OK ( 57.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/xTB/regtest-5 (27 of 261) done in 238.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-4 (43 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918419 OK ( 26.24 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918421 OK ( 27.41 sec) CH3-BP-CAUCHY.inp -7.34857884918421 OK ( 25.57 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959392 OK ( 15.64 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 23.97 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 8.99 sec) O2-triplet-ADMMS.inp -31.32005439229124 OK ( 63.10 sec) MD-1.inp -8.05212222318340 OK ( 60.46 sec) H2-geo-ALL.inp -1.15504228285345 OK ( 31.32 sec) MD-2-ALL.inp -8.05318571872180 OK ( 44.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-gapw (4 of 261) done in 335.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-8 (44 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331343858E+02 OK ( 87.03 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 87.71 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 35.44 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 103.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-debug-2 (20 of 261) done in 318.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-2-3 (45 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50931288E+00 OK ( 17.38 sec) H2O_stress_numdiag_mme.inp 7.69739710E-02 OK ( 16.84 sec) H2_stress_num.inp -3.92969741E+00 OK ( 24.89 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 12.49 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 23.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-stress (39 of 261) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sccs-3 (46 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 32.07 sec) ch2o_t2.inp 0.241502E+00 OK ( 44.66 sec) ch2o_t3.inp 0.183087E+00 OK ( 26.59 sec) ch2o_t4.inp 0.241502E+00 OK ( 17.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt-3 (37 of 261) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-5 (47 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034531 OK ( 34.45 sec) H2O_grad_gpw.inp -16.990049509892916 OK ( 34.34 sec) H2_H2_no_freeHFX.inp -2.307711033963854 OK ( 13.68 sec) O2_dyn.inp -31.519145469519458 OK ( 15.10 sec) O2_dyn_mme.inp 0.50585916 OK ( 38.03 sec) CH_dyn_screen.inp -5.700371305153689 OK ( 22.04 sec) MOM_MP2_geoopt.inp -13.969020171889913 OK ( 28.43 sec) H2O_MD_mme.inp -17.056807611794603 OK ( 27.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-grad (33 of 261) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx (48 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 28.14 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890010 OK ( 36.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sccs-3 (46 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-2 (49 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 2.47 sec) H2O-sl.inp -16.68704759380182 OK ( 3.52 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 2.81 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 4.04 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 2.95 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-2 (49 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-7-1 (50 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376200 OK ( 17.49 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244083 OK ( 15.07 sec) RI_RPA_CH3.inp -7.415612316023350 OK ( 23.01 sec) RI_RPA_H2O_SYRK.inp -17.145691221376200 OK ( 17.39 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 9.10 sec) RI_RPA_H2O_minimax.inp -17.145691263471402 OK ( 17.16 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 18.38 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055703 OK ( 24.88 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745249 OK ( 9.26 sec) RI_RPA_H2O_svd.inp -17.145632690185007 OK ( 17.33 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844122 OK ( 14.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-rpa (40 of 261) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mom-2 (51 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 49.54 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 50.42 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.62 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 5.16 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 7.14 sec) w512_pint_piglet.inp 218.99114652708909 OK ( 39.11 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 8.63 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 8.74 sec) w512_pint_qtb_fp1-1.restart 8.5170440538047920 OK ( 9.94 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.74 sec) he32_density.inp -2.1415575929544138E-005 OK ( 10.33 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 30.09 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 12.49 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 29.54 sec) water-in-helium-striding.inp 9.2149634888323367E-002 OK ( 29.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Pimd/regtest-2 (32 of 261) done in 329.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gw (52 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kg H2_MD.inp -3.154884311177802 OK ( 34.77 sec) H2_MD-2.inp -3.154887171793212 OK ( 28.07 sec) H2_MD-3.inp -2.128219667685897 OK ( 17.56 sec) H2-libxc.inp -3.045352311648390 OK ( 1.78 sec) H2-libxc-ot.inp -3.045352311439549 OK ( 6.68 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 3.43 sec) geo-phase-1.inp -2.229629927397247 OK ( 44.36 sec) geo-phase-2.inp - OK ( 0.31 sec) H2_KG-1.inp -3.085715086489011 OK ( 1.94 sec) H2_KG-2.inp -3.226998424147629 OK ( 8.40 sec) H2_H2O-xcLC.inp -18.143825547885839 OK ( 4.09 sec) H2_H2O-xcLLP.inp -18.143534964747047 OK ( 3.95 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 4.10 sec) H2_H2O-xcPW91.inp -18.142668216945406 OK ( 4.21 sec) H2_H2O-xcT92.inp -18.143724634599977 OK ( 3.32 sec) H2_H2O_ks.inp -18.130229622911152 OK ( 9.51 sec) H2_H2O_lsks.inp -18.130225854904946 OK ( 8.19 sec) H2-none.inp -3.359679853058743 OK ( 5.75 sec) H2_H2O-vdW.inp -18.149003390914356 OK ( 4.06 sec) H2_H2O-lri.inp 0.00011458 OK ( 16.46 sec) H2_H2O-kglri.inp -18.315742991229151 OK ( 18.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kg (41 of 261) done in 243.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rel (53 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.27 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.38 sec) h2o_pint_qs_nve.inp -17.137404051108660 OK ( 29.45 sec) h2o_pint_qs_nose.inp -17.129537082523928 OK ( 29.00 sec) h2o_pint_qs_nose_restart.inp -17.129536882957886 OK ( 30.13 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.25 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.26 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.29 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.27 sec) he32_only.inp -2.1415575929544138E-005 OK ( 59.88 sec) he32_only_restart.inp -1.4377236656991880E-005 OK ( 57.24 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 55.70 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 54.65 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 53.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Pimd/regtest-1 (31 of 261) done in 429.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-qps (54 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387625 OK ( 4.64 sec) H2_H2O_ec.inp -18.464108628166411 OK ( 12.87 sec) H2_H2O_ecprim.inp -18.407102543305758 OK ( 8.80 sec) 2H2O_ecmao.inp -34.083890171064489 OK ( 27.58 sec) 2H2O_ecmao2.inp -34.502458683394316 OK ( 169.65 sec) H2O_ec.inp -17.262953794246055 OK ( 5.83 sec) HF_ec_dipole.inp -24.891706036835409 OK ( 14.70 sec) HF_ec_field.inp -24.890870603139540 OK ( 14.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ec (42 of 261) done in 264.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sccs-1 (55 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564399 OK ( 6.73 sec) evGW_H2O_PBE.inp -17.052437673876483 OK ( 7.47 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855178509 OK ( 17.06 sec) evGW_OH_PBE.inp -16.414920515699151 OK ( 10.69 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185095133 OK ( 6.48 sec) G0W0_H2O_PBE_periodic.inp -17.144843116448847 OK ( 38.02 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 5.39 sec) evGW_OH_PBE_svd.inp -16.452864482279722 OK ( 11.21 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671097656 OK ( 6.48 sec) scGW0_H2O_PBE.inp -17.118441200805641 OK ( 6.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gw (52 of 261) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kp-1 (56 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 29.70 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 35.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sccs-1 (55 of 261) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kp-3 (57 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 3.71 sec) H2O_pao_exp.inp -17.202700832965451 OK ( 23.04 sec) H2O_pao_fock.inp -17.202700809205769 OK ( 52.55 sec) H2O_pao_rotinv.inp -17.202692126936903 OK ( 122.07 sec) H2O_pao_eq_prim.inp -17.202700829851942 OK ( 1.84 sec) H2O_pao_gth.inp -17.202684748183543 OK ( 53.70 sec) H2O_pao_exp_cluster.inp -17.202700830164321 OK ( 2.19 sec) H2O_pao_exp_cluster_sp.inp -17.202699159022053 OK ( 1.67 sec) H2O_pao_exp_sp.inp -17.202700215514259 OK ( 1.78 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 49.41 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 9.48 sec) H2O_pao_fock_hybrid.inp -17.202700806798745 OK ( 15.30 sec) H2O_pao_rotinv_hybrid.inp -17.202694074092747 OK ( 43.09 sec) H2O_pao_gth_hybrid.inp -17.202681595944728 OK ( 5.95 sec) H2O_ref2.inp -17.202822380853696 OK ( 3.67 sec) H2O_pao_rotinv_restart.inp -17.202811347232394 OK ( 3.76 sec) H2O_pao_check_grad.inp - OK ( 26.77 sec) H2O_pao_mixing.inp -17.204697953022375 OK ( 33.73 sec) H2O_pao_minimal.inp -17.140031230468157 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-2 (35 of 261) done in 472.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-slab (58 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 55.60 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 52.01 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 99.77 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 82.78 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 63.18 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 48.58 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 41.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt-2 (36 of 261) done in 449.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-pseudo (59 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 4.13 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 4.27 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 4.15 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 6.51 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 6.20 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 4.35 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 4.37 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 4.42 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.24 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.68 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.66 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 2.00 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.38 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.92 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.91 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.92 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 4.16 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 4.35 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 4.73 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 4.32 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 4.59 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 4.61 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 7.00 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 4.30 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 4.17 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 4.29 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 4.17 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 4.18 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 4.27 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 4.74 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 4.63 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 4.91 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 4.60 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 4.61 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 4.58 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 9.74 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 9.77 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 10.79 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 10.87 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 8.22 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 18.98 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 7.54 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 6.97 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.72 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 4.36 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.57 sec) UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 3.21 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.41 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.63 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.39 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.40 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.44 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.45 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-7-1 (50 of 261) done in 269.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/DFTB/regtest-scc (60 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498479 OK ( 42.71 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 46.35 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 57.32 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 75.11 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 62.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mom-2 (51 of 261) done in 288.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/DFTB/regtest-scc-2 (61 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 12.17 sec) hcn_ts_r.inp 0.0841824082 OK ( 12.29 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 10.26 sec) hcn_ts_fix_e.inp -0.0641025098 OK ( 25.71 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 25.60 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 23.97 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 25.36 sec) hcn_md.inp -16.50121471893111 OK ( 15.33 sec) hcn_meta_coord.inp -16.65113632018284 OK ( 17.71 sec) hcn_meta_chaincoord.inp -16.64019903523836 OK ( 17.85 sec) hcn_meta_chaincoord_kind.inp -16.64019903523836 OK ( 17.89 sec) H2O_meta_pop.inp -17.15519748610069 OK ( 22.54 sec) H2O_meta_langevin.inp -17.16840571830504 OK ( 25.35 sec) Au13ico_mtd.inp -433.32355790140491 OK ( 61.73 sec) Au12_rmsd_AB_mtd.inp -397.79481882155926 OK ( 44.77 sec) Au12_rmsd_A_mtd.inp -397.77606915976287 OK ( 46.80 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 22.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-2-3 (45 of 261) done in 439.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-3 (62 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 3.21 sec) H2O-6.inp -17.14603641576940 OK ( 1.28 sec) H2-geo-1.inp -0.58531808517407 OK ( 3.12 sec) H2-geo-2.inp -1.12365243716354 OK ( 12.53 sec) H2-geo-3.inp -1.12364549811055 OK ( 10.28 sec) H2-geo-4.inp -1.09108573590440 OK ( 27.13 sec) H2-geo-5.inp -1.15154865141103 OK ( 50.07 sec) Cu.inp -64.51883502592329 OK ( 4.20 sec) H2O-debug-1.inp -8.12084591824419 OK ( 12.87 sec) H2O-debug-2.inp -16.00183627256370 OK ( 3.97 sec) H2O-debug-3.inp -15.74262975087415 OK ( 2.44 sec) H2O-debug-4.inp -15.74262975087415 OK ( 2.52 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 15.68 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 29.09 sec) H2O-debug-7.inp -34.01122049553695 OK ( 26.03 sec) C2H4-meta.inp -14.34735860769278 OK ( 3.18 sec) test-pdb.inp -115.77996962493067 OK ( 8.70 sec) H2O+SC.inp - OK ( 5.45 sec) spin_restraint.inp -4.63868802467988 OK ( 6.98 sec) H2O-meta_g.inp -17.16168353864565 OK ( 16.53 sec) H2O-meta_hydro.inp -77.65379785725752 OK ( 20.41 sec) H2O-7.inp -17.14737299477586 OK ( 4.83 sec) H2O_wavelet_free.inp -16.59417144697734 OK ( 3.54 sec) H2O_wavelet_free2.inp -16.58217277102579 OK ( 3.42 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 2.98 sec) NO2-EFG-1.inp 0.2895206349771779E+00 OK ( 3.04 sec) H2O-8.inp -16.99998002341024 OK ( 2.40 sec) H2O-9.inp -17.16151288983609 OK ( 15.43 sec) H.inp -0.40345508311902 OK ( 3.63 sec) basis_none_1.inp -17.10569678703717 OK ( 28.42 sec) basis_none_2.inp -17.11076726662853 OK ( 20.62 sec) cell-1.inp -21.0495583581 OK ( 2.25 sec) cell-2.inp -21.0496558677 OK ( 1.87 sec) He3_multi_ddapc.inp -7.33496694448879 OK ( 3.97 sec) N.inp -9.66927782045851 OK ( 1.59 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.56 sec) h2o-otdiag.inp -17.09951347001765 OK ( 6.14 sec) h2o-diag.inp -16.10105776220370 OK ( 1.11 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 3.14 sec) h2o-otdiag-lsd.inp -12.43939517292113 OK ( 7.17 sec) H2O-extpot.inp -17.140002715561561 OK ( 11.24 sec) H-extpot.inp 0.367583149161544 OK ( 2.69 sec) H2O-analytic_vee.inp -17.165089831978850 OK ( 12.75 sec) H2O-read_cube.inp -17.165069594465500 OK ( 8.16 sec) 2H2O_meta_welltemp.inp -34.16302155141469 OK ( 8.57 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 5.13 sec) H2O-gapw.inp -17.13880431623737 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-4 (43 of 261) done in 467.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot (63 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 4.21 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 4.58 sec) H2O-hfx-3.inp -75.90339016479523 OK ( 5.27 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 18.22 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 16.88 sec) H2O_pw.inp -3.7204188635 OK ( 9.11 sec) 4H2O-disk.inp -301.75610704460280 OK ( 20.92 sec) 4H2O-mix-disk-ram.inp -301.75610704460280 OK ( 21.20 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460280 OK ( 48.03 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 50.78 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 37.28 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 39.24 sec) H2O-hfx-atprop.inp -16.95511512921174 OK ( 5.15 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 29.82 sec) H2O-hfx-ls-rtp.inp -16.83980778496523 OK ( 12.11 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 13.23 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 29.64 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 35.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx (48 of 261) done in 414.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-1 (64 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kp-3 cc1.inp -45.38964266770503 OK ( 159.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kp-3 (57 of 261) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-2-1 (65 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360944275 OK ( 87.52 sec) H2O_H2_pbe_mp2.inp -18.317851232516112 OK ( 87.39 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664746484 OK ( 16.21 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805909975 OK ( 112.08 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 23.59 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558188 OK ( 22.29 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 43.60 sec) H2O_H2_pbe_grid.inp -18.324624974105440 OK ( 85.17 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 19.13 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 18.48 sec) H_H_given_embed.inp -0.490806789474797 OK ( 6.95 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164482 OK ( 158.07 sec) H2O_H2_pbe_FAB.inp -18.382658542702998 OK ( 106.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-embed (17 of 261) done in 796.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rtp-3 (66 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860786 OK ( 7.61 sec) H2O-field-gopt-lsd.inp -16.84348812830087 OK ( 12.73 sec) H2O-field.inp -15.90320150373304 OK ( 1.85 sec) H2O-field-lsd.inp -15.92914916395203 OK ( 3.38 sec) HF-field.inp -24.70767796237102 OK ( 22.12 sec) HF-field-gopt.inp -24.70292863028901 OK ( 61.12 sec) HF-field-debug.inp - OK ( 112.63 sec) HF-dfilter-debug.inp - OK ( 44.10 sec) HF-dfield-gopt.inp -24.70417205608722 OK ( 45.19 sec) HF-dfield.inp -24.70404339826404 OK ( 21.75 sec) HF-dfield-debug.inp - OK ( 69.62 sec) HF-loc-field.inp -24.70412191165730 OK ( 24.40 sec) HF-loc-field-gopt.inp -24.72100063320891 OK ( 71.36 sec) HF-loc-field-debug.inp - OK ( 51.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-p-efield (38 of 261) done in 560.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-vdw-corr-3 (67 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 17.65 sec) si8_kerker.inp -31.15224294850917 OK ( 17.66 sec) si8_pulay.inp -31.16058546016065 OK ( 17.95 sec) si8_broy.inp -31.14863007616837 OK ( 16.73 sec) si8_pulay_md.inp -31.16148751725107 OK ( 73.55 sec) si8_pulay_skip.inp -31.16145405088860 OK ( 31.53 sec) si8_pulay_reduce.inp -31.16058546016043 OK ( 16.94 sec) si8_pulay_restore.inp -31.16058546016065 OK ( 17.07 sec) si8_pulay_inverse.inp -31.16058546016052 OK ( 17.56 sec) si8_pulay_inv_dbcsr.inp -31.16058546015537 OK ( 16.50 sec) si8_pulay_off.inp -33.01431207828673 OK ( 18.10 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 17.51 sec) si8_pulay_mocubes.inp -31.16058546016065 OK ( 17.89 sec) si7c_kerker_test4.inp -32.89092890918081 OK ( 18.26 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 20.94 sec) si7c_pulay_gapw.inp -32.83710556023753 OK ( 26.55 sec) si7c_broy_gapw.inp -32.76991775855282 OK ( 31.38 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205775 OK ( 36.31 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736451 OK ( 7.27 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871439 OK ( 34.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-5 (47 of 261) done in 485.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-opt (68 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 1.27 sec) si8_broy_stm.inp -30.92831595105478 OK ( 13.58 sec) si8_broy_wc.inp 1902.3467232862 OK ( 10.05 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 12.79 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 12.60 sec) si8_broy_dav_t300.inp -30.97124289402199 OK ( 17.71 sec) si8_broy_dav_t300_r.inp -31.06536104799997 OK ( 25.81 sec) si8_broy_dav_t5000_r.inp -31.15851464071591 OK ( 18.04 sec) si8_broy_dav_t300_lsd.inp -30.97300207092869 OK ( 32.30 sec) si8_broy_std_md.inp -31.06548770704130 OK ( 49.95 sec) si8_broy_dav_md.inp -31.07283550679233 OK ( 49.94 sec) si8_broy_davsparse_md.inp -31.06607603272775 OK ( 46.52 sec) si8_broy_ch.inp -30.95911274380951 OK ( 33.89 sec) mao_1.inp -34.30168601782064 OK ( 27.36 sec) mao_2.inp -34.30168601782064 OK ( 27.81 sec) mao_3.inp -34.30168601782064 OK ( 27.68 sec) mao_4.inp -16.76483187199729 OK ( 28.02 sec) mao_5.inp -17.15424637319671 OK ( 7.74 sec) local_energy.inp -34.30165995964961 OK ( 9.88 sec) local_stress.inp -31.06560242710605 OK ( 52.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-8 (44 of 261) done in 519.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-block (69 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291516 OK ( 25.33 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157077 OK ( 95.99 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 7.64 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 9.43 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 65.84 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257289 OK ( 79.68 sec) O2-triplett-ADMMS.inp -31.21968910694352 OK ( 15.03 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 8.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-qps (54 of 261) done in 313.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ls-rtp (70 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rel h2o-1.inp -75.93975427735469 OK ( 16.75 sec) h2o-2.inp -75.93978939363875 OK ( 16.28 sec) h2o-3.inp -75.94409355489624 OK ( 58.52 sec) h2o-4.inp -75.95928404003369 OK ( 62.11 sec) h2o-5.inp -75.51398967039894 OK ( 53.35 sec) Hg_rel.inp -19596.66535594244124 OK ( 174.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rel (53 of 261) done in 386.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/SE/regtest-force-mixing (71 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.56 sec) ch2o-2.inp -5.75087368892706 OK ( 0.22 sec) ch2o-3.inp -5.75463060809440 OK ( 0.93 sec) H+.inp 0.23499952945092 OK ( 1.56 sec) ch2o-4.inp -5.75087369849489 OK ( 0.90 sec) ch2o-5.inp -5.75463063389098 OK ( 2.92 sec) ch2o.inp -5.75087391751536 OK ( 0.19 sec) ch2o-r.inp -5.75087391754637 OK ( 0.13 sec) ch2o-p.inp -5.75087391754637 OK ( 0.23 sec) co.inp -5.04980895105760 OK ( 0.13 sec) h2o-1.inp -130.55701160134805 OK ( 5.14 sec) h2o-2.inp -130.54671457543000 OK ( 3.96 sec) h2o-3.inp -130.53135445145833 OK ( 5.03 sec) h2o-4.inp -130.55701202522701 OK ( 5.06 sec) h2o.inp -130.41378131485655 OK ( 2.20 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.89 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.40 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.34 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.43 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.37 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.30 sec) h2o-5.inp -130.55701160134805 OK ( 6.41 sec) test-lsd.inp -5.75878702495211 OK ( 1.96 sec) fa_atprop.inp -5.75463073188988 OK ( 0.56 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.17 sec) h2o_atprop.inp -130.55609411129302 OK ( 16.55 sec) h2o_md.inp -130.43511524968505 OK ( 9.35 sec) h2o_emd.inp -4.06522754234820 OK ( 6.55 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.45 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 8.43 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 4.89 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.83 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.94 sec) h2o_disp2.inp -130.75835613183929 OK ( 3.06 sec) h2o_disp3.inp -130.76542984866677 OK ( 13.90 sec) h2o-6.inp -131.25337252595816 OK ( 12.92 sec) h2o-7.inp -131.26536755467669 OK ( 19.68 sec) h2o-atprop1.inp -130.77763634728421 OK ( 24.50 sec) h2o-atprop2.inp -131.68099550861828 OK ( 24.09 sec) h2o-atprop3.inp -131.33465894123026 OK ( 12.27 sec) c_kp1.inp -13.76936383448731 OK ( 30.53 sec) c_kp2.inp -13.76786043591555 OK ( 22.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/DFTB/regtest-scc (60 of 261) done in 290.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-xc (72 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 69.88 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 71.03 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 71.38 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 72.50 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 62.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-slab (58 of 261) done in 351.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-wfn-fitting (73 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673129 OK ( 85.53 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 57.50 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 32.72 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 35.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-2-1 (65 of 261) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt (74 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 1.94 sec) NO2_lsd.inp -41.80953286582599 OK ( 6.28 sec) Ar-2.inp -21.04944232945006 OK ( 1.88 sec) Ar-3.inp -21.04610871679238 OK ( 1.22 sec) H2O_tddfpt.inp - OK ( 10.23 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 23.91 sec) Ar-4.inp -21.02354170107186 OK ( 3.33 sec) Ar-5.inp -20.99356122928000 OK ( 1.55 sec) pyridine.inp -57.88808977114640 OK ( 3.93 sec) Ar-12.inp -20.98454527375585 OK ( 0.76 sec) Ar-6.inp -63.10192148105188 OK ( 1.19 sec) Ar-7.inp -63.10192148105185 OK ( 1.23 sec) Ar-8.inp -63.10192148105187 OK ( 1.23 sec) Ar-9.inp -63.29915444324065 OK ( 2.02 sec) Ar-10.inp -63.29916456439325 OK ( 1.63 sec) Ar-11.inp -63.29916456439324 OK ( 1.56 sec) Ar-13.inp -21.19887771998747 OK ( 3.90 sec) K2.inp -0.37652979291129 OK ( 3.85 sec) H2.inp -1.06345574964568 OK ( 0.70 sec) H2O-geoopt.inp -17.15265558923488 OK ( 4.77 sec) H2O-fixed.inp -17.15247383311389 OK ( 4.47 sec) h2o_dip_berry.inp 2.91646301 OK ( 1.24 sec) h2o_dip_iso.inp 2.88539751 OK ( 1.24 sec) H2-inpp.inp - OK ( 0.96 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.85 sec) core_pp_1.inp -17.06757316657722 OK ( 0.76 sec) core_pp_2.inp -16.52445511125475 OK ( 1.11 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.25 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.63 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.83 sec) H2O-none.inp -17.64549062021284 OK ( 0.66 sec) H2O-noheader.inp -17.64549062021284 OK ( 0.70 sec) h4.t1.inp -2.09271001057167 OK ( 1.37 sec) h4.t2.inp -1.16908577342979 OK ( 1.76 sec) h4.t3.inp -2.02728809228231 OK ( 1.78 sec) h4.t4.inp 2.20545334176728 OK ( 1.75 sec) h4.t5.inp -2.09271001057167 OK ( 1.35 sec) h2.t1.inp -1.13667556231480 OK ( 16.55 sec) h2.t2.inp -1.13667556231480 OK ( 15.18 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 54.97 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 2.14 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 1.91 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 2.02 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 2.14 sec) Ne_debug.inp -34.33457110273914 OK ( 6.17 sec) ghost_md.inp 0.00000000000000 OK ( 5.52 sec) hf.inp -19.51410572466826 OK ( 0.67 sec) He_PBE.inp -1.14398524502663 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-1 (64 of 261) done in 240.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt-stda (75 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543689 OK ( 0.88 sec) geo_opt_cg_2pnt.inp -35.282422123859753 OK ( 0.98 sec) geo_opt_cg_fit.inp -35.282422125840093 OK ( 2.38 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 2.05 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.58 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.67 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340647 OK ( 2.19 sec) cell_opt_direct_cg_gold.inp -35.644084195146689 OK ( 5.36 sec) cell_opt_direct_lbfgs.inp -35.644084204262676 OK ( 1.07 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653514 OK ( 6.04 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151951894 OK ( 3.68 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939158 OK ( 9.51 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203384061 OK ( 7.19 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197950626 OK ( 3.30 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 1.15 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 1.28 sec) cs_geo_opt_cg_fit.inp -34.165775838192211 OK ( 3.28 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 3.20 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.56 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.74 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 1.88 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578690 OK ( 5.80 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.84 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.35 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395723323718 OK ( 3.15 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426331 OK ( 5.02 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862265653 OK ( 3.73 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395836307275 OK ( 3.21 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265361 OK ( 1.50 sec) cell_sym_cubic.inp -129.122479134200091 OK ( 4.76 sec) cell_sym_hexagonal.inp -129.052065318818308 OK ( 5.50 sec) cell_sym_monoclinic.inp -129.286370322015358 OK ( 5.71 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702942782 OK ( 5.18 sec) cell_sym_none.inp -129.286370315039164 OK ( 5.41 sec) cell_sym_orthorhombic.inp -129.286369453605346 OK ( 4.99 sec) cell_sym_rhombohedral.inp -129.034371050829208 OK ( 4.21 sec) cell_sym_tetragonal_ab.inp -129.236924374154654 OK ( 4.62 sec) cell_sym_tetragonal_ac.inp -129.221951275377990 OK ( 4.52 sec) cell_sym_tetragonal_bc.inp -129.123186086819771 OK ( 3.95 sec) cell_sym_tetragonal.inp -129.236924374154654 OK ( 4.54 sec) cell_sym_triclinic.inp -129.286370315039164 OK ( 5.07 sec) cell_opt_constraint_none.inp -1210.562919202424382 OK ( 3.62 sec) cell_opt_constraint_xy.inp -1210.460826328136363 OK ( 4.01 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-opt (68 of 261) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-libxc (76 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 1.37 sec) H+.TI.inp 0.01842623370778 OK ( 1.40 sec) He2H-.inp -0.64219584186817 OK ( 1.22 sec) H+-bloechl.inp 0.01842328533385 OK ( 1.01 sec) He2H-bloechl-md.inp -0.53855807719583 OK ( 2.36 sec) He2H-bloechl.inp -0.33998448719905 OK ( 1.06 sec) H2O-bloechl.inp -17.15579833538229 OK ( 7.22 sec) H2O-bloechl-Spl.inp -17.15578542659976 OK ( 7.61 sec) H2O-bloechl-restraint.inp -17.14839328274489 OK ( 9.19 sec) CN.inp 0.751382 OK ( 1.52 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 11.03 sec) 2H2O_bsse.inp -0.000221 OK ( 3.53 sec) 2H2O_bsse_r.inp -0.000221 OK ( 2.51 sec) 3H2O_bsse.inp -1.271091 OK ( 6.24 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 6.42 sec) OH-H2O-bsse.inp -0.112213 OK ( 18.11 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 2.89 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 2.25 sec) H2O-ref-1.inp -17.14023455321825 OK ( 7.87 sec) H2O-ref-2.inp -17.14023455852142 OK ( 2.69 sec) H2O-ata.inp -17.14619637847004 OK ( 3.17 sec) CN-lowdin.inp 1.000000 OK ( 1.36 sec) H-ROKS.inp -0.47437344090953 OK ( 1.74 sec) N-ROKS.inp -9.72861898224369 OK ( 1.86 sec) O2-ROKS.inp -31.86289250210089 OK ( 7.75 sec) H+solv1.inp -0.10460403923643 OK ( 5.62 sec) H2O-solv.inp -14.76967241572268 OK ( 6.17 sec) H2O-solv2.inp -14.76967241572268 OK ( 5.95 sec) H2O-xc_none.inp -13.34544335665426 OK ( 4.64 sec) dynamics.inp -15.53408184164794 OK ( 1.32 sec) CH3OH.inp - OK ( 1.29 sec) rsgrid-dist-2.inp -17.15330028497963 OK ( 4.39 sec) rsgrid-dist-3.inp -16.47649111001192 OK ( 4.71 sec) dynamics-2.inp -17.19699427513456 OK ( 6.01 sec) ghost_overlap.inp -17.10554013166108 OK ( 4.20 sec) ghost_overlap_vdw.inp -17.10561530236837 OK ( 4.05 sec) NO2-mulliken.inp 1.000000 OK ( 7.09 sec) NO2-lowdin.inp 1.000000 OK ( 7.90 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 2.08 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 13.39 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571112 OK ( 39.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-3 (62 of 261) done in 258.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-2-2 (77 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.87 sec) base2.inp -4.08611630192434 OK ( 20.85 sec) base3.inp -4.08519715577319 OK ( 41.05 sec) str1.inp -4.08612900850098 OK ( 19.09 sec) str2.inp -32.67544573650539 OK ( 112.69 sec) str3.inp -4.08521550626912 OK ( 115.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/DFTB/regtest-scc-2 (61 of 261) done in 316.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-1 (78 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863468 OK ( 17.83 sec) argon06.inp -85.15930663357966 OK ( 10.71 sec) argon07.inp -84.99398235205159 OK ( 26.28 sec) argon08.inp -85.02799062154813 OK ( 26.23 sec) argon09.inp -85.03363749232174 OK ( 16.04 sec) argon10.inp -85.03362446785525 OK ( 16.61 sec) argon11.inp -84.67837136853487 OK ( 28.87 sec) argon12.inp -84.67843111943678 OK ( 32.35 sec) argon13.inp -84.82011187236448 OK ( 14.16 sec) argon14.inp -84.69943317947251 OK ( 6.13 sec) argon-beef.inp -42.46387625350549 OK ( 39.10 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.99 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 5.85 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 14.47 sec) dftd3bj_t4.inp -84.2983390350 OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-vdw-corr-3 (67 of 261) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-6-2 (79 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055455 OK ( 10.43 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 6.39 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 4.00 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 4.33 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 8.21 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 2.06 sec) H2O-ls-emd-scf-restart.inp -17.08906866055455 OK ( 3.12 sec) H2O-ls-emd-mcweeny.inp -17.08906866055455 OK ( 9.63 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336028 OK ( 3.37 sec) emd-KG.inp -18.11820168793887 OK ( 6.72 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 5.65 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 5.07 sec) H2O-ls-emd-mixing.inp -17.08894042535828 OK ( 19.16 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 129.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ls-rtp (70 of 261) done in 226.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-12 (80 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 167.03 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 34.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/SE/regtest-force-mixing (71 of 261) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lvlshift (81 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 1.32 sec) C2H4.inp -13.40449179372096 OK ( 7.03 sec) He2_ddapc_constraint.inp -5.12409717641070 OK ( 9.16 sec) He2_ddapc_constraint-2.inp -45.93918734854918 OK ( 9.46 sec) He2_ddapc_constraint-3.inp -6.83736408176897 OK ( 12.86 sec) He2_none.inp -5.14307655580282 OK ( 4.34 sec) He2_none_full_all.inp -5.14633419449010 OK ( 9.24 sec) He2_none_full_single.inp -5.14635296460524 OK ( 7.84 sec) He2_none_full_inverse.inp -5.14635321484771 OK ( 9.57 sec) He2_lumos.inp - OK ( 20.98 sec) H2O-geo-ot-evals.inp -16.79779859561399 OK ( 3.69 sec) H2O-geo-ot-mols.inp -33.56384349082011 OK ( 6.45 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 11.71 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 11.54 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 17.16 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083331 OK ( 17.86 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 15.69 sec) H2O-geo-ot-lumo-all.inp -17.08951226957503 OK ( 8.78 sec) sic_ddapc_rt.inp -13.49756230181009 OK ( 3.97 sec) He2_ddapc_constraint-4.inp -5.11306984458318 OK ( 8.39 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 64.63 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 28.27 sec) sic_energy.inp -16.68885651350377 OK ( 1.82 sec) C2H4-elf.inp -13.40989428665441 OK ( 4.71 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.52 sec) He_a_xz.inp -2.79892418663782 OK ( 0.55 sec) He_a_yz.inp -2.79892418663782 OK ( 0.52 sec) He_a_xy.inp -2.79892418663782 OK ( 0.56 sec) He_a_x.inp -2.79892988624903 OK ( 0.53 sec) He_a_y.inp -2.79892988624903 OK ( 0.49 sec) He_a_z.inp -2.79892988624903 OK ( 0.58 sec) H2O-geo-dos-1.inp -17.11090886164506 OK ( 10.95 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 11.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot (63 of 261) done in 344.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-plus_u (82 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 13.38 sec) wfn_mix_1.inp -16.04727679179436 OK ( 5.13 sec) wfn_mix_2.inp -17.19408422718461 OK ( 25.02 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 18.30 sec) wfn_mix_loc-1.inp -16.86459883779182 OK ( 10.52 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 18.79 sec) wfn_mix_loc_mark-1.inp -16.75084004876491 OK ( 7.38 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 21.84 sec) H2O-delta-01.inp -16.81088193411193 OK ( 55.87 sec) H2O-delta-02.inp -17.17819891050782 OK ( 27.20 sec) H2O-delta-03.inp -16.81088185881393 OK ( 55.41 sec) H2O-delta-04.inp -17.17819854564469 OK ( 26.92 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 21.42 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 16.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rtp-3 (66 of 261) done in 333.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-1-3 (83 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 3.98 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 3.98 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 17.54 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 16.60 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 5.17 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 4.68 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 16.95 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 5.93 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 5.81 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 10.62 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 17.81 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt (74 of 261) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-4 (84 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414313 OK ( 45.94 sec) H2-block-02.inp -5.92585104414313 OK ( 42.03 sec) H2-block-03.inp -5.92585104414313 OK ( 43.49 sec) H2-block-04.inp -5.92585104414313 OK ( 46.09 sec) H2-block-05.inp -6.05772455347401 OK ( 9.29 sec) H2-block-06.inp -5.79943194406135 OK ( 102.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-block (69 of 261) done in 294.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-1 (85 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.06 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.04 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.05 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.05 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.06 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.05 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.07 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.07 sec) 1H2_PBE.inp -1.15888443194966 OK ( 30.98 sec) 3H2_PBE.inp -0.79527067237464 OK ( 52.97 sec) 1H2_PBEsol.inp -1.14060061541861 OK ( 29.84 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 54.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-xc (72 of 261) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gw-ic-model (86 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 2.24 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 2.27 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.23 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.25 sec) water_massive.inp -0.643671130135E+01 OK ( 1.32 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 2.44 sec) acn-3.inp - OK ( 1.25 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.30 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.30 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.30 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.30 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.50 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.77 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.24 sec) test_pair.inp -0.138093943980071 OK ( 0.13 sec) test_ub1.inp 3.217393655177664 OK ( 0.04 sec) test_ub2.inp 2.580760859555949 OK ( 0.04 sec) mfi.inp 0.433855168086E+00 OK ( 2.71 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 2.23 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 2.22 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 2.28 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.31 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.33 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.76 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.77 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.20 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 2.23 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 2.23 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 2.11 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.21 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 2.21 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 2.22 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 2.20 sec) interface.inp -0.582242994901E+00 OK ( 0.17 sec) interface-2.inp - OK ( 0.16 sec) mfi_geo.inp 0.1229559807 OK ( 2.05 sec) mfi_geo2.inp 0.0119785072 OK ( 3.56 sec) mfi_geo3.inp 0.0000039863 OK ( 4.63 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.53 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.39 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.50 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.42 sec) argon_opt_cell.inp -0.1961397906 OK ( 17.29 sec) argon_opt_cell_ks.inp -0.1951755513 OK ( 13.14 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.69 sec) Si_tersoff.inp -4.9278652447 OK ( 3.38 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.12 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.20 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.38 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.36 sec) ch4legendre.inp 0.000337730329915 OK ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-12 (80 of 261) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-md (87 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 39.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gw-ic-model (86 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-1 (88 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 18.30 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 50.24 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 9.42 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.39 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.45 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 6.57 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 14.01 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 6.41 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 8.34 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 8.33 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 2.48 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 11.39 sec) water_xTB.inp 0.185374E+00 OK ( 23.16 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 25.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-tddfpt-stda (75 of 261) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-mp2 (89 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886949 OK ( 68.05 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 76.56 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 43.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-2-2 (77 of 261) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-2 (90 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228176 OK ( 34.70 sec) C-HF-q4-semi.inp 7.4532330840 OK ( 25.60 sec) C-rsPBE-q4-semi.inp 7.3738759010 OK ( 31.57 sec) C-rsPBE-q4-num.inp 7.3738759769 OK ( 9.98 sec) C-rsPBE-q4-num-herm.inp 7.3738759393 OK ( 9.22 sec) H-B3LYP-q1.inp 2.5428629360 OK ( 31.54 sec) O-B97-q6.inp 30.4819187942 OK ( 40.99 sec) O-PBE0-q6.inp 2055.4452368049 OK ( 69.49 sec) O_KG.inp 0.9385716533E-01 OK ( 0.25 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.39 sec) C_nlcc_2.inp -6.886838336582 OK ( 2.26 sec) C_nlcc_3.inp 21.5212135917 OK ( 45.23 sec) C_nlcc_4.inp 1463.9134009828 OK ( 243.83 sec) upf1.inp -5.352864657647 OK ( 1.10 sec) upf2.inp -5.363886120382 OK ( 0.98 sec) ecp1.inp -5.362932801635 OK ( 0.33 sec) ecp2.inp -5.362932801635 OK ( 0.31 sec) ecp3.inp -14.882766372377 OK ( 0.32 sec) C_basis1.inp -37.747721651890 OK ( 0.61 sec) C_basis2.inp -37.728835366125 OK ( 0.12 sec) C_basis3.inp -13.923782735900 OK ( 0.61 sec) C_grb.inp -5.360945665362 OK ( 2.26 sec) Li_NLCC.inp 0.5527955347 OK ( 14.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-pseudo (59 of 261) done in 581.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nonortho (91 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072616 OK ( 27.64 sec) CH3-PBE0.inp -7.36936246289266 OK ( 23.15 sec) CH3-PBE0_TC.inp -7.35880126708408 OK ( 44.29 sec) CH4-HSE06.inp -8.07752172778348 OK ( 17.97 sec) CH4-HSE06_2.inp -8.07752172778348 OK ( 20.49 sec) CH4-HSE06_TC_2.inp -8.07752172778348 OK ( 27.57 sec) CH4-rsLDA.inp -8.07559808317224 OK ( 22.86 sec) CH4-PBE0.inp -8.07859057522342 OK ( 17.47 sec) CH4-PBE0_TC.inp -8.06493647353868 OK ( 28.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-wfn-fitting (73 of 261) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-4 (92 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 10.26 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 10.83 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 10.90 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473406 OK ( 22.49 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581146 OK ( 8.28 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997493 OK ( 8.01 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 20.18 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 9.42 sec) diamond_br89_libxc_uks.inp -11.06581614935771 OK ( 90.19 sec) diamond_br89_libxc.inp -11.06581614935771 OK ( 45.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-libxc (76 of 261) done in 243.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/SE/regtest (93 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 35.63 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 35.93 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272540 OK ( 35.13 sec) si8_noort_broy_wc_direct_ene.inp 555.1772185717 OK ( 37.88 sec) si8_lsd_broy_stm.inp -30.92831595105486 OK ( 22.46 sec) si8_lsd_broy_wc_ene.inp 1440.4657846572 OK ( 19.41 sec) si8_lsd_broy_wc.inp 2032.3804961790 OK ( 19.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-6-2 (79 of 261) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-7-2 (94 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 20.32 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 20.22 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 20.68 sec) c2h2-gpw-off.inp 0.261219 OK ( 20.95 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 20.76 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 20.47 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 20.73 sec) c2h2-gpw-restore.inp 0.261219 OK ( 21.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lvlshift (81 of 261) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-uks-1 (95 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 37.58 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 34.62 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 5.54 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 27.54 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 74.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-1-3 (83 of 261) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-periodic (96 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 11.24 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 9.09 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 9.29 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 9.07 sec) MD-1.inp -8.09070010079875 OK ( 45.47 sec) MD-2_OT.inp -8.08815690665702 OK ( 45.15 sec) MD-2_no_OT.inp -8.08817594704164 OK ( 47.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-4 (84 of 261) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-4 (97 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270869 OK ( 0.82 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 18.67 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 2.37 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 2.91 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 5.41 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 2.55 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 2.12 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 2.35 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 2.51 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 2.06 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.81 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 3.11 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 2.62 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 5.07 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 3.99 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 11.86 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.53 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 4.95 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 5.25 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 8.21 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 8.54 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 59.17 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359779 OK ( 86.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-1 (78 of 261) done in 260.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw (98 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133890 OK ( 6.58 sec) H2O-rks-otcg.inp 0.00810424612652 OK ( 8.16 sec) H2O-uks-diag.inp 0.00708260994891 OK ( 7.88 sec) H2O-uks-otcg.inp 0.00708256762609 OK ( 11.19 sec) H2O-rks-diag-mulliken.inp 0.04016461184287 OK ( 6.45 sec) H2O-rks-otcg-mulliken.inp 0.04016161496826 OK ( 7.88 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 9.03 sec) H2O-uks-otcg-mulliken.inp 0.04340807278802 OK ( 10.77 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 2.86 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.70 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 4.76 sec) H2O-uks-otcg-lowdin.inp 0.03279099850866 OK ( 4.87 sec) H2O-rks-u_ramping.inp 0.04016157930375 OK ( 18.28 sec) H2O-uks-u_ramping.inp 0.04016672581522 OK ( 32.84 sec) H2O-rks-u_ramping_reset.inp 0.04016030392592 OK ( 24.33 sec) H2O-uks-u_ramping_reset.inp 0.04016518529156 OK ( 42.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-plus_u (82 of 261) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-6 (99 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-1 Ac.inp -24338.791030114011 OK ( 0.42 sec) Ag.inp -5315.691187428910 OK ( 3.00 sec) Al.inp -242.815232497788 OK ( 1.57 sec) Am.inp -30427.792798442031 OK ( 3.38 sec) Ar.inp -526.694446799818 OK ( 1.63 sec) As.inp -2260.822276847682 OK ( 2.58 sec) At.inp -21838.167125322623 OK ( 0.35 sec) Au.inp -19017.203789897983 OK ( 0.90 sec) Ba.inp -8135.267022793058 OK ( 0.70 sec) Be.inp -12.028666750855 OK ( 0.23 sec) Bi.inp -21538.492056252588 OK ( 3.16 sec) B.inp -24.642996122822 OK ( 1.69 sec) Bk.inp -29092.102935137071 OK ( 1.76 sec) Br.inp -2573.230344502084 OK ( 0.14 sec) Ca.inp -36.624348718726 OK ( 0.15 sec) Cd.inp -4755.162250522523 OK ( 0.10 sec) Ce.inp -7580.953295739562 OK ( 0.73 sec) Cf.inp -32945.088998310297 OK ( 0.72 sec) C.inp -37.800453482379 OK ( 1.52 sec) Cl.inp -12.014421996940 OK ( 0.17 sec) Cm.inp -32145.587504854757 OK ( 0.77 sec) Co.inp -1380.064008932946 OK ( 1.48 sec) Cr.inp -1048.280115347613 OK ( 1.50 sec) Cs.inp -7783.852858866986 OK ( 2.37 sec) Cu.inp -1660.947580362264 OK ( 2.79 sec) Dy.inp -12424.359254432242 OK ( 2.22 sec) Er.inp -13365.376348109539 OK ( 1.69 sec) Es.inp -28975.418149043042 OK ( 0.10 sec) Eu.inp -11038.900942216114 OK ( 2.16 sec) Fe.inp -1269.185907354047 OK ( 0.13 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344717 OK ( 1.77 sec) Fr.inp -24256.533496930366 OK ( 1.66 sec) Ga.inp -141.305136524845 OK ( 0.28 sec) Gd.inp -10382.687670791553 OK ( 0.71 sec) Ge.inp -2076.605271023543 OK ( 2.60 sec) He.inp -2.855160426154 OK ( 0.06 sec) Hf.inp -14315.157855084741 OK ( 0.43 sec) Hg.inp -18489.969415112191 OK ( 3.89 sec) H.inp -0.457648648451 OK ( 0.08 sec) Ho.inp -12061.463640656415 OK ( 1.83 sec) I.inp -6277.337937891361 OK ( 0.08 sec) In.inp -5742.002592064524 OK ( 2.38 sec) Ir.inp -16809.392853649304 OK ( 2.78 sec) K.inp -599.894767798057 OK ( 0.06 sec) Kr.inp -1202.238539503365 OK ( 0.48 sec) La.inp -8907.178393447994 OK ( 0.55 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558674 OK ( 1.02 sec) Lu.inp -13847.754838319997 OK ( 0.69 sec) Md.inp -32034.920390459105 OK ( 0.89 sec) Mg.inp -199.838235999810 OK ( 0.08 sec) Mn.inp -1148.426745992359 OK ( 1.37 sec) Mo.inp -7.280764062212 OK ( 0.22 sec) Na.inp -162.164361900050 OK ( 3.35 sec) Nb.inp -3788.706944734593 OK ( 0.72 sec) Nd.inp -9285.360557295495 OK ( 2.17 sec) Ne.inp -128.741292431383 OK ( 2.31 sec) Ni.inp -1507.584369129006 OK ( 2.10 sec) N.inp -54.324392743876 OK ( 0.47 sec) No.inp -32781.062987846934 OK ( 0.71 sec) Np.inp -26324.227023421790 OK ( 0.67 sec) O.inp -74.916452218172 OK ( 0.36 sec) Os.inp -16293.593739778893 OK ( 1.32 sec) Pa.inp -25009.637645804196 OK ( 1.32 sec) Pb.inp -19523.620036653589 OK ( 2.65 sec) Pd.inp -4937.941493761915 OK ( 2.92 sec) P.inp -341.025422074613 OK ( 3.95 sec) Pm.inp -9651.249736044892 OK ( 1.92 sec) Po.inp -20670.502303047488 OK ( 1.42 sec) Pr.inp -8895.969300207915 OK ( 0.48 sec) Pt.inp -16995.855824396440 OK ( 0.54 sec) Pu.inp -27028.459891878854 OK ( 3.15 sec) Ra.inp -14723.104398983742 OK ( 0.28 sec) Rb.inp -2936.319637163682 OK ( 1.13 sec) Re.inp -15779.783125021511 OK ( 0.81 sec) Rh.inp -4682.991529519682 OK ( 0.42 sec) Rn.inp -21819.776384259407 OK ( 1.95 sec) Ru.inp -4438.882360361491 OK ( 1.45 sec) Sb.inp -6310.230407621423 OK ( 1.42 sec) Sc.inp -758.665287388328 OK ( 1.13 sec) Se.inp -2401.120959563851 OK ( 2.09 sec) Si.inp -289.360567005378 OK ( 1.58 sec) S.inp -398.093297681922 OK ( 1.44 sec) Sm.inp -10038.122558654803 OK ( 3.03 sec) Sn.inp -6019.814831869660 OK ( 1.63 sec) Sr.inp -3129.388218546490 OK ( 1.19 sec) Ta.inp -14795.474901677406 OK ( 1.90 sec) Tb.inp -11229.649115708382 OK ( 0.97 sec) Tc.inp -4206.714144398889 OK ( 0.72 sec) Te.inp -6614.277191170431 OK ( 1.88 sec) Th.inp -24362.665311389974 OK ( 2.70 sec) Ti.inp -849.069869775765 OK ( 1.66 sec) Tl.inp -18964.980392422684 OK ( 0.98 sec) Tm.inp -12943.673231341236 OK ( 3.04 sec) U.inp -25598.130377186026 OK ( 2.81 sec) V.inp -941.660675122607 OK ( 0.40 sec) W.inp -15283.018032218453 OK ( 1.93 sec) Xe.inp -5307.534782330820 OK ( 0.74 sec) Yb.inp -13395.794054369175 OK ( 0.98 sec) Y.inp -3333.557345854186 OK ( 0.62 sec) Zn.inp -1699.535304184785 OK ( 0.24 sec) Zr.inp -3536.662607697579 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-1 (85 of 261) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-1 (100 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 2.54 sec) H2_pao_exp.inp -1.160920889690758 OK ( 30.44 sec) H2_pao_fock.inp -1.160920879043723 OK ( 28.15 sec) H2_pao_rotinv.inp -1.160920882471256 OK ( 8.71 sec) H2_pao_gth.inp -1.160920853940027 OK ( 18.04 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 12.26 sec) H2_pao_exp_checkgrad.inp - OK ( 4.45 sec) H2_pao_fock_checkgrad.inp - OK ( 7.90 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.37 sec) H2_pao_gth_checkgrad.inp - OK ( 15.88 sec) H2_pao_fock_checkforces.inp - OK ( 9.09 sec) H2_pao_rotinv_checkforces.inp - OK ( 9.45 sec) H2O_hybrid_ML.inp -17.187378917478753 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-1 (88 of 261) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-cdft (101 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712708 OK ( 21.58 sec) RI_MP2_H2O_MME.inp -17.054236987683790 OK ( 5.63 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834585 OK ( 24.19 sec) RI_MP2_CH3.inp -7.284101370683138 OK ( 12.42 sec) opt_basis_O_ext_init.inp -0.09704622638826 OK ( 23.60 sec) opt_basis_O_auto_gen.inp -0.09700205519340 OK ( 30.57 sec) opt_basis_O_num_func.inp -0.09706589486811 OK ( 21.71 sec) RI_MP2_CH3_auto.inp -7.283986189880401 OK ( 11.48 sec) RI_MP2_H2O_svd.inp -17.049450983959119 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-mp2 (89 of 261) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-2-2 (102 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.40 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.45 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.69 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.71 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.78 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.99 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 1.07 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 1.05 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.80 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.69 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.75 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.97 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.97 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.96 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.98 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.93 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 1.05 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.91 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 2.00 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 3.13 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.98 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 ( 1.47 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.97 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 1.98 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.70 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 1.49 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 ( 1.87 sec) UO2-2x2x2-cascade-1.inp -77.223324647985123 OK ( 4.71 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.91 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972881 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.95 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.95 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499302 OK ( 0.66 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.98 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.52 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.55 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853597 OK ( 2.03 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.51 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854876 OK ( 0.65 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.82 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.07 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.14 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 3.81 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-7-2 (94 of 261) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-1 (103 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nonortho graphite.inp -0.192814784541E+02 OK ( 2.97 sec) graphite2.inp -0.192700098941E+02 OK ( 3.57 sec) graphite3.inp -0.192814784541E+02 OK ( 3.00 sec) graphite-stm.inp - OK ( 31.41 sec) graphite-lumo.inp -15.517030 OK ( 7.00 sec) graph_b111.inp 2.15955388E+01 OK ( 47.91 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 66.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nonortho (91 of 261) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-1-1 (104 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kp-1 c_1.inp -45.10384660417800 OK ( 58.60 sec) c_2.inp -45.68042106170803 OK ( 85.73 sec) c_3.inp -45.66762356228020 OK ( 61.66 sec) c_4.inp -45.66762356228020 OK ( 64.03 sec) c_5.inp -46.02680478900360 OK ( 38.05 sec) c_6.inp -45.65758013574606 OK ( 37.41 sec) c_gapw.inp -302.06260708401112 OK ( 53.19 sec) c_gapwxc.inp -45.66746891705023 OK ( 58.41 sec) cn_1.inp -49.27303752714199 OK ( 95.79 sec) c_dos.inp -45.65699752126761 OK ( 252.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kp-1 (56 of 261) done in 813.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-4 (105 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.29 sec) mol.inp -0.713831957463E+02 OK ( 38.16 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.50 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.58 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.12 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.14 sec) water_3_fdbg.inp -348.94150458005095 OK ( 3.32 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 3.65 sec) water_3_full.inp -12.8190719912 OK ( 1.88 sec) water_3_full_num.inp -12.8190719693 OK ( 1.90 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.66 sec) water_3_walls.inp -0.127764135533E+02 OK ( 9.06 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.92 sec) zwitt.inp -0.336338875788E+02 OK ( 8.71 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 14.73 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 15.24 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 15.29 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 18.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/SE/regtest (93 of 261) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kind (106 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 3.89 sec) CH4-PBE0_TC.inp -7.94392207396067 OK ( 16.01 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 16.36 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 22.11 sec) CH4-PBE0_TC_LRC.inp -7.96099821194760 OK ( 18.23 sec) farming-1.inp - OK ( 30.70 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853472 OK ( 2.99 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 25.34 sec) wB97X-V.inp -1.11098988553660 OK ( 8.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-4 (97 of 261) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-polar (107 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 177.38 sec) Ar_2.inp -1055.79170847233740 OK ( 13.79 sec) Ar_3.inp -1055.30526447110992 OK ( 13.70 sec) Al_1_4.inp -8.27931596226325 OK ( 150.79 sec) H_sym.inp - OK ( 4.71 sec) cc1.inp -45.64761389790397 OK ( 221.80 sec) cc2.inp -46.03625569798445 OK ( 224.73 sec) C_bs.inp -11.26359819449280 OK ( 8.89 sec) C_band1.inp -45.08915810859658 OK ( 56.89 sec) C_band2.inp -45.08915810859658 OK ( 55.80 sec) C_band3.inp -45.08903830930030 OK ( 60.74 sec) ccn1.inp 12.8455 OK ( 51.78 sec) ccn2.inp 12.8456 OK ( 92.55 sec) ccn3.inp 3.7586 OK ( 20.64 sec) ccn4.inp 3.7586 OK ( 37.60 sec) cc2_lri.inp -55.63725191024028 OK ( 94.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kp-2 (34 of 261) done in 1298.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-5 (108 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653635 OK ( 53.02 sec) almo-md-full-x-then-scf.inp -136.986095053499241 OK ( 75.98 sec) almo-md-no-aspc.inp -136.473484271103104 OK ( 26.44 sec) xalmo-scf-md.inp -136.705599282831685 OK ( 52.64 sec) almo-md.inp -136.622582483465862 OK ( 28.73 sec) almo-md-wannier.inp -136.473478972490256 OK ( 19.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-md (87 of 261) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-1 (109 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-4 CO.inp -111.98853660284689 OK ( 2.98 sec) CO_xastpxfh.inp -92.34078808085739 OK ( 8.41 sec) CO_xastpxfh_locall.inp -92.76703520816102 OK ( 11.71 sec) CO_xastpxfh_150Ry.inp -92.84739365620345 OK ( 12.86 sec) CO_xastpxfh_pdos.inp -92.34078808085739 OK ( 10.93 sec) H2O_gpw.inp -17.10774257571037 OK ( 9.43 sec) Ne-BP.inp -128.04346037104048 OK ( 13.01 sec) H2O_gpw_full_gapw.inp -17.10774257571037 OK ( 9.38 sec) H2O_Onopaw.inp -17.10774257571037 OK ( 9.30 sec) H2O_allnopaw.inp -16.14000416620931 OK ( 89.69 sec) H2O_Hnopaw_pp.inp -14.67461511721917 OK ( 1.81 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 3.18 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 3.49 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 3.34 sec) H2O_Onopaw_gop.inp -17.10699808931048 OK ( 7.92 sec) Fe.inp -1169.32261586004211 OK ( 2.42 sec) H2O_constant_extpot_GAPW.inp -17.15693243216036 OK ( 8.99 sec) H2O_uniform_efield_GAPW.inp -17.15696477358600 OK ( 11.80 sec) O2_xas_beta_spin.inp -20.79715367779697 OK ( 19.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-4 (92 of 261) done in 253.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-2 (110 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 15.38 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 17.00 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 16.35 sec) O2-UKS-NMR-4.inp 0.714228E+03 OK ( 6.47 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 16.41 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 17.24 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 16.61 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 16.49 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 15.82 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 17.38 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 16.74 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 16.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-uks-1 (95 of 261) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-1 (111 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.16 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.44 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 6.19 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.89 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 5.49 sec) no-gapw-1.inp 0.239535E+04 OK ( 12.48 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.55 sec) no-gapw-3.inp 0.135134E+05 OK ( 6.92 sec) no-gapw-4.inp 0.329471E+03 OK ( 10.68 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.51 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.01 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 6.25 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 12.66 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 12.40 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.33 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.83 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.42 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.55 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 3.32 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.20 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 10.14 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 10.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-6 (99 of 261) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-4 (112 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501114 OK ( 6.86 sec) H2O-trunc-auto.inp -75.99943504501114 OK ( 8.12 sec) H2O-coul-0.inp -76.02314790926958 OK ( 5.24 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 9.92 sec) CH3-trunc-auto.inp -39.13005530521969 OK ( 8.46 sec) CH3-trunc-1.inp -39.36116309707607 OK ( 13.69 sec) CH3-trunc-auto-md.inp -0.387264302053E+02 OK ( 21.70 sec) CH3-coul-0.inp -39.39910229688944 OK ( 11.82 sec) h2o-respa.inp -76.02310918725368 OK ( 61.70 sec) h2o-respa_restart.inp -76.02267217093704 OK ( 42.04 sec) H2O-id-auto.inp -88.00800458674918 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-periodic (96 of 261) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-4 (113 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258496 OK ( 6.43 sec) ZrF2-PM6.inp -986.05934590960612 OK ( 2.15 sec) Hg_cat.inp -17.60873200000000 OK ( 0.40 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.09 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.08 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.07 sec) Fe2.inp -841.18110698087833 OK ( 0.88 sec) FeC.inp -545.05816363206441 OK ( 0.65 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.71 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.43 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.67 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.13 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 6.08 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258496 OK ( 6.34 sec) CH3Cl2.inp -675.24590158166950 OK ( 2.98 sec) c2h5cl.inp -567.95662868872762 OK ( 29.85 sec) sio2.inp -655.26147156431898 OK ( 8.94 sec) stp1.inp -1789.84713338782421 OK ( 0.46 sec) stp2.inp -1866.80999960500321 OK ( 0.51 sec) stp3.inp -1830.57737362865873 OK ( 0.58 sec) stp4.inp -1855.59205973407825 OK ( 0.54 sec) stp6.inp -1789.84713338782421 OK ( 0.46 sec) scan_zn_1w_cp2k.inp -282.31129947389292 OK ( 5.52 sec) zn_1w_debug.inp -329.29454943643032 OK ( 27.35 sec) H2O-32.inp -10178.11028409540631 OK ( 10.78 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.69 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.30 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.31 sec) 2h2o_disp3.inp -649.14047694570991 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-2-2 (102 of 261) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-3 (114 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942804 OK ( 6.70 sec) HeH-water-cdft-state-1.inp - OK ( 31.86 sec) HeH-water-cdft-state-2.inp - OK ( 21.49 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 8.90 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 13.06 sec) HeH-water-mixed-cdft-3.inp -2.564762048030331 OK ( 22.34 sec) HeH-water-mixed-cdft-4.inp -2.564762048161403 OK ( 33.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-cdft (101 of 261) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sccs-2 (115 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725466022 OK ( 17.24 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 19.57 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 38.62 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 37.01 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 4.56 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 4.62 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-1-1 (104 of 261) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-3 (116 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005037 OK ( 17.31 sec) H2_dist_0.9_pao.inp -1.153696829898630 OK ( 18.92 sec) H2_dist_1.2_pao.inp -1.105593015894113 OK ( 15.71 sec) H2_dist_0.9_GP.inp -1.153605590904560 OK ( 1.61 sec) H2_dist_0.9_NN.inp -1.153602373735716 OK ( 4.70 sec) H2_dist_0.9_LAZY.inp -1.153510619361440 OK ( 1.60 sec) H2_GP_pot_checkforces.inp - OK ( 11.63 sec) H2_GP_overlap_checkforces.inp - OK ( 11.74 sec) H2_GP_r12_checkforces.inp - OK ( 12.29 sec) H2_LAZY_checkforces.inp - OK ( 10.80 sec) H2_NN_r12_checkforces.inp - OK ( 13.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-4 (105 of 261) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hole-funct (117 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-1 H2O.inp -17.13993294311398 OK ( 4.79 sec) H2O-print.inp -17.13993294311398 OK ( 9.72 sec) H2O-OT-1.inp -17.13993288675962 OK ( 5.59 sec) H2O-OT-2.inp -17.13993271133286 OK ( 4.63 sec) H2O-OT-3.inp -17.14010565288808 OK ( 13.52 sec) H2O-OT-4.inp -17.13983663795008 OK ( 2.94 sec) H2O-OT-5.inp -17.14028119979761 OK ( 1.28 sec) H2O-OT-6.inp -17.14023441029535 OK ( 8.32 sec) H2-1.inp -0.81434928939886 OK ( 9.97 sec) H2-2.inp -0.80551808334119 OK ( 10.09 sec) H2-3.inp -0.81893458480537 OK ( 10.98 sec) Ar-14.inp -20.95260103651541 OK ( 0.72 sec) Ar-15.inp -20.94915328744440 OK ( 1.09 sec) Ar-16.inp -20.95260103651541 OK ( 0.79 sec) Ar-17.inp -20.94915310647808 OK ( 0.91 sec) Ar-18.inp -20.95260103651541 OK ( 0.83 sec) Ar-19.inp -20.94915329488925 OK ( 1.10 sec) Ar-20.inp -20.95260103651541 OK ( 0.82 sec) Ar-21.inp -20.94915329581157 OK ( 1.05 sec) H2O-7.inp -16.61131961071498 OK ( 1.17 sec) H2O-8.inp -16.81098264028681 OK ( 4.58 sec) H2O-9.inp -16.81101028499616 OK ( 2.76 sec) H2O-10.inp -16.81101154767016 OK ( 3.21 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 9.08 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 7.96 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 11.65 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 10.33 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 5.14 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 5.20 sec) H2O-bs_input.inp -17.13993294311398 OK ( 3.95 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 8.06 sec) H2O-broyden-2.inp -17.16049548007321 OK ( 8.28 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 7.44 sec) H2O-magnetic.inp 0.00000000 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-1 (100 of 261) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/MC/regtest (118 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 29.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sccs-2 (115 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-2 (119 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 3.23 sec) H2O-gapw-all.inp -75.88129901176885 OK ( 4.38 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.28 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.54 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.38 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 9.80 sec) H2S-gapw.inp -11.26886317833797 OK ( 2.46 sec) HF_gapw_all_LB.inp -98.78814781392289 OK ( 3.73 sec) OF_gapw_all_lsd_LB.inp -174.10093734869133 OK ( 6.00 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.29 sec) He2-all.inp -5.00398521082517 OK ( 2.23 sec) He2-all-md.inp -5.02915069982270 OK ( 16.76 sec) H2O-gapw-gth-pvh.inp -17.16034506414226 OK ( 3.22 sec) H2O-gapw-all_noortho.inp -75.88145710711667 OK ( 4.58 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 1.64 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.63 sec) Be_GAPW.inp -14.78558413889259 OK ( 1.33 sec) Na_atom.inp -154.80563563672345 OK ( 16.90 sec) h2o_dist.inp -17.10541211310300 OK ( 5.33 sec) H2S-gapw-gop.inp -11.25667348915590 OK ( 6.69 sec) H2S-gapw-ot.inp -11.03318649902910 OK ( 2.79 sec) H2S-gapw-gop-ot.inp -11.25777225793766 OK ( 7.38 sec) xrd.inp - OK ( 3.42 sec) HF_gapw_TPSS.inp -100.48458714819299 OK ( 118.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw (98 of 261) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-bs (120 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 15.77 sec) CH3_GPW.inp -7.299545357465925 OK ( 28.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-3 (114 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-filtermat (121 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.63 sec) h2o_LRraman_loc.inp 0.00915 OK ( 27.21 sec) h2o_LRraman_noort.inp 0.02330 OK ( 7.26 sec) H2O_md_polar.inp 0.63532 OK ( 73.13 sec) xTB_LRraman.inp 0.00624 OK ( 0.46 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.41 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-polar (107 of 261) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-4 (122 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 29.38 sec) JAC_us.inp -0.123302841454E+03 OK ( 28.84 sec) JAC_gen.inp -0.125331681881E+03 OK ( 29.99 sec) arginine.inp 0.109450724370E+00 OK ( 0.68 sec) arginine0.inp 0.115267385339E+00 OK ( 0.56 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.49 sec) water_reord.inp 0.183700943310E-02 OK ( 2.27 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.67 sec) liquid.inp -0.857747949868E+02 OK ( 2.84 sec) wat125.inp -0.201482786158E+01 OK ( 0.98 sec) wat125_Tanneal.inp 125.767 OK ( 0.96 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.90 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.23 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.18 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.17 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 1.08 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.81 sec) acn-2.inp - OK ( 1.14 sec) H2OFe-5_75-2.inp - OK ( 0.98 sec) I3.inp 0.130398739829E+02 OK ( 0.35 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-5 (108 of 261) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-7 (123 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kind ch2o_1.inp -22.56644338703076 OK ( 2.50 sec) ch2o_2.inp -22.56644338703076 OK ( 2.44 sec) ch2o_3.inp -59.93603129436709 OK ( 2.29 sec) ch2o_4.inp -59.93603129436709 OK ( 2.38 sec) ch2o_5.inp -22.56644338703076 OK ( 2.50 sec) ch2o_6.inp -59.93603129436709 OK ( 2.06 sec) ch2o_7.inp -22.56644338703076 OK ( 2.46 sec) ch2o_8.inp -22.56644338703076 OK ( 2.35 sec) ch2o_9.inp -22.56644338703076 OK ( 2.53 sec) H2_upf.inp -1.13501864369008 OK ( 23.73 sec) H2O_upf.inp -17.11483905600900 OK ( 46.58 sec) CH2O_upf.inp -22.74203929484013 OK ( 64.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-kind (106 of 261) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-pol (124 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 7.04 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 6.36 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 7.59 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 7.43 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 7.21 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.82 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 7.96 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 7.23 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 7.79 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 7.37 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 7.17 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 7.88 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.25 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 7.28 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 26.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-1 (109 of 261) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-6 (125 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 17.04 sec) almo-no-deloc.inp -137.557304848837759 OK ( 15.76 sec) s-almo-no-deloc.inp -376.100811006941399 OK ( 23.12 sec) s-almo-no-deloc-odd-ne.inp -115.255611368693266 OK ( 23.46 sec) FH-chain.inp -98.108319996672321 OK ( 12.55 sec) ion-pair.inp -115.006279649270525 OK ( 130.49 sec) LiF.inp -127.539319485646416 OK ( 62.35 sec) zero-electron-frag.inp -98.728605260047274 OK ( 20.98 sec) matrix-iterate.inp -127.379124535900814 OK ( 76.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-2 (90 of 261) done in 389.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-1-2 (126 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 1.25 sec) N3-2.inp -29.65932125330425 OK ( 5.87 sec) N3-3.inp -29.49104040646019 OK ( 6.57 sec) N3-4.inp -29.21393266863313 OK ( 6.34 sec) N3-5.inp -29.50636857437493 OK ( 10.60 sec) N3-6.inp -29.47155900753377 OK ( 6.29 sec) N3-7.inp -29.34245996486469 OK ( 6.87 sec) N3-8.inp -27.49588880558371 OK ( 4.68 sec) N3-9.inp -29.51855560950725 OK ( 4.36 sec) N3-10.inp -29.76885496572857 OK ( 2.94 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 1.77 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 2.32 sec) H-1.inp -0.48747822927140 OK ( 1.03 sec) H-2.inp -0.48747588716604 OK ( 0.99 sec) H2O-1.inp -15.42239209734336 OK ( 0.74 sec) H2O.inp -17.16150637178300 OK ( 4.13 sec) H2O-dist-1.inp -34.28553811387586 OK ( 2.40 sec) H2O-dist-2.inp -34.28553811387586 OK ( 2.37 sec) H2O-dist-3.inp -34.28553811387585 OK ( 2.42 sec) H2O-dist-4.inp -34.28553811387586 OK ( 2.27 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.62 sec) H2_trip.inp -0.71619563505473 OK ( 1.77 sec) C-sic-1.inp -5.25260234791278 OK ( 3.91 sec) C-sic-2.inp -5.28420620593517 OK ( 2.60 sec) C_ot.inp -5.33746454516253 OK ( 1.48 sec) C_fermi.inp -5.34109284627946 OK ( 1.28 sec) Al_fermi.inp -8.17296838750618 OK ( 10.30 sec) H2O-plan-2.inp - OK ( 4.39 sec) H2O-plan-3.inp - OK ( 5.07 sec) H2O-broy.inp -15.92280592861544 OK ( 1.70 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-2 (110 of 261) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-2-1 (127 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.89 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 15.37 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 5.86 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 3.39 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 2.20 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 6.58 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 5.40 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 13.80 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 10.28 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.19 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.62 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 4.75 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 3.48 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 2.95 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.60 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 3.51 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 4.38 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 6.53 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.28 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.30 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.46 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.68 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.96 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.90 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.62 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.69 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 11.24 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-4 (112 of 261) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-vdw-corr-2 (128 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668859435 OK ( 14.38 sec) Al2O3.inp -202.455703790501730 OK ( 9.39 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.71 sec) Co_complex.inp -134.129933981832437 OK ( 3.86 sec) N3_rp_md.inp -270.165560049582723 OK ( 28.81 sec) N3_dp_md.inp -270.165693708854405 OK ( 28.05 sec) N3_rp_dp_md.inp -270.165612978418324 OK ( 28.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-4 (113 of 261) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sparsity (129 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 12.20 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832473 OK ( 12.76 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 3.01 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 2.66 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239775 OK ( 1.03 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730483 OK ( 4.78 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 2.03 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835140 OK ( 11.52 sec) CH_GV09_1.0.inp -4.43307760725207 OK ( 19.19 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 23.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hole-funct (117 of 261) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-2 (130 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336559 OK ( 13.13 sec) almo-guess.inp -137.653042893416284 OK ( 34.76 sec) almo-scf.inp -137.652214083887657 OK ( 35.43 sec) almo-d.inp -85.963944793600177 OK ( 39.86 sec) almo-fullx.inp -137.653899517584335 OK ( 16.28 sec) almo-fullx-then-scf.inp -137.653043387705964 OK ( 26.77 sec) almo-then-wannier.inp -137.653091046048360 OK ( 16.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-1 (111 of 261) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-double-hybrid-2 (131 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.12 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.13 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.76 sec) H2_curvy-1.inp -27.808687287777069 OK ( 9.36 sec) H2_curvy-2.inp -27.808687287777069 OK ( 24.30 sec) H2_curvy-3.inp -27.808687287777069 OK ( 9.51 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 3.21 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 16.44 sec) H2O-dft-ecube.inp -51.496123150108943 OK ( 12.83 sec) H2O-dipole.inp 0.48621123 OK ( 9.58 sec) H2O-restart-write.inp -51.496123150108943 OK ( 9.31 sec) H2O-restart-read.inp -51.496123419141625 OK ( 4.09 sec) H2O-restart-read-curvy.inp -51.496124074418283 OK ( 6.17 sec) H2O-curvy-prop.inp -17.163926787927874 OK ( 10.33 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.94 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 1.01 sec) ch4_DIIS-TRS4.inp -7.995026750654150 OK ( 3.60 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 4.81 sec) C_TRS4.inp -5.308531939559358 OK ( 9.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-3 (116 of 261) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest (132 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-1 CO.inp -110.24233125204918 OK ( 1.33 sec) CO_xastphh.inp -100.25171072119539 OK ( 3.29 sec) CO_xastphh_r.inp -90.51322995242394 OK ( 6.32 sec) CO_xastpfh.inp -79.09997117400270 OK ( 9.11 sec) CH3SH_xastpfh_overlap.inp -430.51912534155235 OK ( 81.44 sec) CH3SH_xastpfh_list.inp -430.51907934798345 OK ( 23.36 sec) c8_pmix_gapw_all.inp -302.63376739633418 OK ( 23.97 sec) c8_pmix_gapw_all_xashh.inp -297.77088288765850 OK ( 19.09 sec) c8_broy_gapw_all.inp -303.76231051465754 OK ( 5.31 sec) c8_broy_gapw_all_xashh.inp -296.95066303777804 OK ( 47.19 sec) CO_xastpfh_gsot.inp -79.09997113686579 OK ( 10.55 sec) CO_xastpflex.inp -104.77564814885835 OK ( 41.03 sec) CO_xastpflex_c0.3l0.7.inp -96.35061325025758 OK ( 5.90 sec) CO_xastpflex_c0.3.inp -96.24333752602708 OK ( 5.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-1 (103 of 261) done in 293.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-1 (133 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.06 sec) O2.inp -23.350344185743417 OK ( 5.96 sec) H2O-3.inp -23.374149178307533 OK ( 19.45 sec) N3-rp_colvar.inp -270.215634431176227 OK ( 25.57 sec) Periclase.inp -44.998481897026068 OK ( 7.07 sec) Periclase_2.inp -42.823082226916540 OK ( 16.03 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 6.39 sec) LM-KSDO.inp -5270.28169316256208 OK ( 12.85 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 19.50 sec) SiO2.inp -2190.75485634092320 OK ( 20.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-2 (119 of 261) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-dm (134 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.10 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 6.68 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 6.06 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 16.20 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.00 sec) c2h2_list-1.inp 0.287924E+03 OK ( 8.57 sec) no_list-1.inp 0.105739E+04 OK ( 12.70 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 11.15 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 15.63 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 7.45 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.64 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 5.66 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 16.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-4 (122 of 261) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-md-extrap (135 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508725 OK ( 14.42 sec) H2O_DSD-BLYP.inp -76.311305833143152 OK ( 14.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-double-hybrid-2 (131 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-double-hybrid-3 (136 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 12.86 sec) MC_QS_restart.inp -51.34909000 OK ( 14.76 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.94 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.82 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.64 sec) canonical.inp 0.55333815 OK ( 0.30 sec) canonical_bias.inp 0.38566238 OK ( 1.06 sec) virial.inp -.723498E+03 OK ( 1.50 sec) hmc.inp -2.49775342 OK ( 30.10 sec) MC_QS_cluster.inp -123.50714373337341 OK ( 81.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/MC/regtest (118 of 261) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-2-3 (137 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.26 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 2.22 sec) JAC_distr.inp -0.123353543684E+03 OK ( 29.71 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.78 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.26 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 4.63 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 1.07 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 5.78 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.69 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.45 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.26 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.42 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.41 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.59 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 2.28 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 2.24 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 2.31 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 2.13 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 2.17 sec) cubane_15.inp 0.1143720633 OK ( 1.19 sec) cubane_0.inp 0.1143720633 OK ( 1.25 sec) cf_genpot_debug.inp - OK ( 0.49 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 3.60 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 2.39 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.09 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.15 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.17 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.14 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.00 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.00 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.92 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.92 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-6 (125 of 261) done in 101.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587666 OK ( 3.23 sec) Ar-ref-2.inp -42.09263109461518 OK ( 3.90 sec) Ar-ref-3.inp -42.11488990470017 OK ( 16.14 sec) Ar-ref-4.inp -42.28547136845754 OK ( 20.59 sec) Ar-ref-5.inp -42.11488990470019 OK ( 7.26 sec) Ar-ref-6.inp -42.28547136845753 OK ( 7.65 sec) Ar-ref-7.inp -42.28547136845753 OK ( 8.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sparsity (129 of 261) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-2-2 (138 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-epr-1 (139 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833347227 OK ( 31.54 sec) cu2cl6_m3_std.inp -169.43148291949254 OK ( 31.04 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845887 OK ( 31.92 sec) cu2cl6_m3_clp6cud9.inp -183.76051966164854 OK ( 30.16 sec) o2.inp -31.67129696552366 OK ( 29.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-bs (120 of 261) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-4 (140 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.14 sec) c2h4.inp -311.78373390456750 OK ( 0.15 sec) ch2o.inp -475.58698781898659 OK ( 0.26 sec) ch4.inp -180.05471494670988 OK ( 0.14 sec) ch4-restart.inp -180.05471494670988 OK ( 0.10 sec) h2o.inp -348.56201315272017 OK ( 0.56 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.82 sec) h2op.inp -325.35457974557698 OK ( 0.24 sec) hcn.inp -346.49686119222838 OK ( 0.16 sec) hf.inp -499.98506659307873 OK ( 0.57 sec) nh4.inp -256.98965446201584 OK ( 0.30 sec) st.inp -2068.33296097919583 OK ( 1.58 sec) ch4-ot.inp -180.05385433113008 OK ( 0.74 sec) h2o_lsd-ot.inp -348.56201309940303 OK ( 13.69 sec) O-ROKS.inp -316.09951999999998 OK ( 0.06 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.95 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.84 sec) hf_z.inp -499.28113628477752 OK ( 0.75 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.64 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.15 sec) b2h6_pm6.inp -191.26932146375452 OK ( 0.54 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.53 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.51 sec) md.inp -233.396761017515018 OK ( 5.89 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.98 sec) hcl.inp -279.22122951626676 OK ( 10.61 sec) hcl_ot.inp -279.22471953342665 OK ( 29.28 sec) hcl_z.inp -279.21403016786411 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-2-1 (127 of 261) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-3 (141 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 19.15 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 22.64 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 22.36 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 3.92 sec) Ar_neumann.inp -21.07453252008566 OK ( 38.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-1-2 (126 of 261) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-3 (142 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289266 OK ( 18.14 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 21.42 sec) CH3-BP-CAUCHY.inp -7.36936246289266 OK ( 17.42 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 20.90 sec) CH4-BP-MO_DIAG.inp -8.07859057522342 OK ( 10.43 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522340 OK ( 10.08 sec) CH4-BP-NONE.inp -8.07630758920027 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-2 (130 of 261) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-excl-R (143 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641240155 OK ( 38.91 sec) Si_bulk8-2.inp -31.297821641240155 OK ( 38.08 sec) Si_bulk8-3.inp -31.297821641256558 OK ( 39.38 sec) Si_bulk8-4.inp -31.297821641245410 OK ( 38.28 sec) Si_bulk8-5.inp -31.297821641965697 OK ( 39.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-filtermat (121 of 261) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-3 (144 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320594 OK ( 13.05 sec) CH3_B2PLYP_allelec.inp -39.834792818663480 OK ( 37.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-double-hybrid-3 (136 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-excl-G (145 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.17 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 39.14 sec) deca_cg.inp -0.710872118265618 OK ( 0.85 sec) deca_sc.inp -0.252779471272457 OK ( 1.21 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.11 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.18 sec) nacl_cg.inp -160.303854183954797 OK ( 4.39 sec) nacl_sc.inp -160.303854183864075 OK ( 8.31 sec) quartz_cg.inp 0.110910625643E+02 OK ( 52.56 sec) quartz_sc.inp 0.110910625668E+02 OK ( 50.03 sec) flibe.inp -0.117512040363E+01 OK ( 0.36 sec) fli_small1.inp 1.310083443876858 OK ( 0.09 sec) fli_small2.inp -0.280532103030175 OK ( 0.09 sec) fli_small3.inp -0.204261021617205 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-pol (124 of 261) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-2 (146 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.59 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.47 sec) nh3-meta-ref.inp - OK ( 0.60 sec) nh3-meta-ref2.inp - OK ( 0.23 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.60 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.44 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.40 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.50 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.44 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.52 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.76 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.17 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.53 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.51 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.51 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.51 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.15 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.50 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.47 sec) loop.inp -0.110975214201E+01 OK ( 0.84 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.41 sec) cyhex.inp 0.334467445119E-01 OK ( 0.54 sec) cycbut.inp 0.146699955633E+00 OK ( 0.44 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 ( 0.21 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.16 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.18 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.23 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.32 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.26 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.73 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.46 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.88 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.60 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.44 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.40 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.46 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.49 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.30 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.29 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.42 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.56 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.57 sec) nh3-meta-walks_2r.inp 0.146633526519E-01 OK ( 1.39 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.33 sec) lewis.inp -25.423499443424969 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-4 (140 of 261) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lrigpw (147 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.14 sec) c2h4.inp -311.78373390456750 OK ( 0.16 sec) ch2o.inp -475.58698781898693 OK ( 0.25 sec) ch4.inp -180.05471494670988 OK ( 0.15 sec) ch4-restart.inp -180.05471494670988 OK ( 0.09 sec) h2o.inp -348.56201315272011 OK ( 0.44 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.88 sec) h2op.inp -325.35457974557698 OK ( 0.24 sec) hcn.inp -346.49686119222838 OK ( 0.16 sec) hf.inp -499.98506659307856 OK ( 0.57 sec) nh4.inp -256.98965446201584 OK ( 0.31 sec) st.inp -2068.33296097468383 OK ( 1.79 sec) ch4-ot.inp -180.05385433113008 OK ( 0.75 sec) h2o_lsd-ot.inp -348.56201309940286 OK ( 14.63 sec) O-ROKS.inp -316.09951999999998 OK ( 0.08 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.74 sec) NO2-ROKS.inp -746.41195754911905 OK ( 0.95 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.14 sec) h2op_2.inp -329.25843416007535 OK ( 2.16 sec) h2po4.inp -2630.34613336896700 OK ( 8.52 sec) geom.inp -5484.98115383714230 OK ( 12.93 sec) b2h6_pm6.inp -191.26932146375458 OK ( 0.53 sec) ch2o_pm6.inp -440.23051289700692 OK ( 0.51 sec) hcn_pm6.inp -314.52868313880941 OK ( 0.47 sec) H2O-MNDOD.inp -351.41062850631891 OK ( 0.86 sec) hcl.inp -277.98253318495534 OK ( 0.22 sec) brcl.inp -421.70439235613480 OK ( 0.47 sec) sih_x.inp -96.26092844300449 OK ( 0.32 sec) sih_y.inp -96.26092844300443 OK ( 0.16 sec) tio.inp -349.24954119989445 OK ( 0.32 sec) tio_noheader.inp -349.24954119989445 OK ( 0.28 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.14 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.15 sec) h2o_gks.inp -312.50238362395925 OK ( 0.14 sec) h2o_gks_p.inp -312.50255232278391 OK ( 3.11 sec) h2o_gks_e.inp -312.28506268669321 OK ( 3.02 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 1.68 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 1.64 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 1.53 sec) dimer_atprop.inp -697.08211512091952 OK ( 2.81 sec) h2o_vib.inp 1922.908914 OK ( 6.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest (132 of 261) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lrigpw-2 (148 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396094 OK ( 17.28 sec) si8_broy_kry.inp -31.06534449809248 OK ( 27.11 sec) si8_broy_kry_r.inp -31.06537126804367 OK ( 61.02 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 17.45 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 18.95 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 30.68 sec) md-01.inp -0.116386167897E+01 OK ( 23.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-7 (123 of 261) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-3 (149 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.31 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.49 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.30 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.90 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.35 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.47 sec) al2o3.inp -0.281494799779E+03 OK ( 1.39 sec) al2o3-res.inp -0.281518554272E+03 OK ( 4.45 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.78 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.83 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.94 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 1.05 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.52 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.53 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.48 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.53 sec) NaCl.inp -0.754271873807E+02 OK ( 1.08 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.86 sec) water_2_TS.inp -0.0007023080 OK ( 7.64 sec) water_2_TS_CG.inp -0.0034700359 OK ( 17.92 sec) argon.inp -0.0001787063 OK ( 2.49 sec) 2d_pot.inp -0.3565466437 OK ( 0.14 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.74 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.77 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.75 sec) agpt.inp -0.292077327941E+01 OK ( 1.22 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.25 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.08 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.09 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-3 (141 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-3 (150 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524868 OK ( 20.10 sec) CH3-BP-NONE_DM.inp -7.36784986949222 OK ( 17.37 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 21.34 sec) CH4-BP-NONE_DM.inp -8.07630758920047 OK ( 10.55 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 12.20 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 9.03 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 11.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-dm (134 of 261) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gw-cubic (151 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 6.03 sec) dftd3_t5.inp -0.00012095226817 OK ( 4.74 sec) dftd3_t6.inp -84.2986351038 OK ( 9.97 sec) dftd3_t7.inp -84.2986244998 OK ( 9.32 sec) dftd3_t8.inp -0.00115782786021 OK ( 14.77 sec) dftd3_t9.inp -0.00115772641844 OK ( 5.56 sec) dftd3_t10.inp -0.00117296325816 OK ( 5.00 sec) dftd3_t11.inp -84.2986400085 OK ( 9.32 sec) dftd3_t12.inp -0.00117296325816 OK ( 4.86 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.30 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.32 sec) argon-vdW-DF1.inp -85.01056741077609 OK ( 3.31 sec) argon-vdW-DF2.inp -85.17259771466480 OK ( 3.36 sec) argon-vdW-DF-cx.inp -84.51209337687463 OK ( 3.20 sec) argon-vdW-DF1-C09.inp -84.47124087399084 OK ( 3.28 sec) argon-vdW-DF-optB88.inp -84.80655410403895 OK ( 7.60 sec) argon-vdW-DF-optPBE.inp -84.80939078848495 OK ( 7.59 sec) argon-vdW-DF2-b86r.inp -84.59933848151860 OK ( 3.18 sec) argon-vdW-DF-cx0p.inp -42.28866253952495 OK ( 49.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-vdw-corr-2 (128 of 261) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-double-hybrid-1 (152 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288449 OK ( 4.62 sec) extrap-2.inp -34.29743973262727 OK ( 5.00 sec) extrap-3.inp -34.29743973259222 OK ( 4.29 sec) extrap-4.inp -23.96814208874568 OK ( 5.08 sec) extrap-5.inp -34.29743973259222 OK ( 4.37 sec) extrap-6.inp -34.29743996643141 OK ( 4.52 sec) extrap-7.inp -24.76644638274712 OK ( 5.09 sec) extrap-8.inp -34.29743818524956 OK ( 3.96 sec) extrap-9.inp -34.29743969070997 OK ( 5.17 sec) extrap-10.inp -34.29743973259222 OK ( 4.33 sec) extrap-1-far.inp -34.03789137521020 OK ( 3.81 sec) extrap-2-far.inp -34.03789135561561 OK ( 3.99 sec) extrap-3-far.inp -34.03789135566728 OK ( 4.07 sec) extrap-4-far.inp -34.03789135562789 OK ( 3.85 sec) extrap-5-far.inp -34.03789135566728 OK ( 3.97 sec) extrap-6-far.inp -34.03789123925030 OK ( 4.33 sec) extrap-7-far.inp -34.03789133026787 OK ( 5.08 sec) extrap-8-far.inp -34.03789135566645 OK ( 4.17 sec) extrap-9-far.inp -34.03789156693587 OK ( 5.63 sec) extrap-10-far.inp -34.03789135566728 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-md-extrap (135 of 261) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-4 (153 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.27 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 ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.26 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-excl-R (143 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-3 (154 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 69.39 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041290 OK ( 32.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ps-implicit-2-3 (137 of 261) done in 104.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223311 OK ( 14.43 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 7.23 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 7.72 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702209 OK ( 16.67 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245463366 OK ( 5.22 sec) Li-hybrid-MCY3.inp -7.46323602712947 OK ( 21.87 sec) Ne-hybrid-MCY3.inp -128.86159937470674 OK ( 8.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-3 (142 of 261) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-6-4 (155 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/LIBTEST (156 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.25 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 ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.25 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-excl-G (145 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-5-vib (157 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 23.49 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 31.61 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 27.26 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 19.88 sec) H2Om.inp -75.90112324269239 OK ( 18.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-epr-1 (139 of 261) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-stress (158 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346234966334 OK ( 19.58 sec) H2O_B2PLYP.inp -76.294872753305611 OK ( 13.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-double-hybrid-1 (152 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-1 (159 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 15.41 sec) H2O-meta.inp -17.16168353864565 OK ( 16.12 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 6.86 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 4.22 sec) H2O-meta_res2.inp -17.16019189138904 OK ( 10.36 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 9.88 sec) H2O-tpss.inp -34.47564039699694 OK ( 7.18 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 6.54 sec) farming.inp - OK ( 9.22 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 17.35 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 9.26 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 9.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-2-2 (138 of 261) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-4 (160 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041142 OK ( 5.95 sec) H2-big-2.inp -27.808422055528251 OK ( 5.95 sec) H2-big-3.inp -27.808586398678834 OK ( 6.14 sec) H2-big-4.inp -27.808505168773863 OK ( 5.80 sec) H2-big-5.inp -18.233645147453643 OK ( 2.33 sec) H2-big-6.inp -18.233645147453643 OK ( 1.79 sec) H2-big-7.inp -27.808422055041142 OK ( 11.57 sec) H2-big-8.inp -27.808422055041142 OK ( 8.93 sec) H2-big-9.inp -27.808395635731465 OK ( 5.05 sec) H2-big-10.inp -27.861568862242819 OK ( 28.23 sec) H2-big-11.inp -27.861589828334633 OK ( 53.28 sec) H2-big-12.inp -27.808422055041142 OK ( 5.46 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 3.61 sec) H2-big-nimages.inp -27.808422055041149 OK ( 5.83 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.84 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 3.18 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-1 (133 of 261) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-2 (161 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.11 sec) c_27_CdSb.inp - OK ( 0.13 sec) c_27_Cementite.inp - OK ( 0.15 sec) c_27_CNCl.inp - OK ( 0.12 sec) c_27_Co2Si.inp - OK ( 0.17 sec) c_27_CrB.inp - OK ( 0.08 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.15 sec) c_27_CuTe.inp - OK ( 0.10 sec) c_27_Fe2C.inp - OK ( 0.11 sec) c_27_FeB.inp - OK ( 0.12 sec) c_27_FeS2.inp - OK ( 0.10 sec) c_27_Ga3Pt5.inp - OK ( 0.12 sec) c_27_GeS.inp - OK ( 0.09 sec) c_27_gPu.inp - OK ( 0.05 sec) c_27_HgCl2.inp - OK ( 0.11 sec) c_27_I2.inp - OK ( 0.07 sec) c_27_KCNS.inp - OK ( 0.16 sec) c_27_MgB2C2.inp - OK ( 0.33 sec) c_27_MgB4.inp - OK ( 0.19 sec) c_27_MnP.inp - OK ( 0.12 sec) c_27_MoPt2.inp - OK ( 0.13 sec) c_27_PbCl2.inp - OK ( 0.10 sec) c_27_PtSn4.inp - OK ( 0.12 sec) c_27_ReSi2.inp - OK ( 0.12 sec) c_27_Sb2O3.inp - OK ( 0.17 sec) c_27_Sb2S3.inp - OK ( 0.16 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.08 sec) c_27_SSi2.inp - OK ( 0.13 sec) c_27_TiO2.inp - OK ( 0.21 sec) c_27_TiS2.inp - OK ( 0.11 sec) c_27_TlF.inp - OK ( 0.09 sec) c_28_aHg.inp - OK ( 0.07 sec) c_28_arsenic.inp - OK ( 0.06 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.06 sec) c_28_corundum.inp - OK ( 0.16 sec) c_28_CoU.inp - OK ( 0.09 sec) c_28_CuPt.inp - OK ( 0.11 sec) c_28_Ga4Ni.inp - OK ( 0.14 sec) c_28_NH3.inp - OK ( 0.14 sec) c_28_NiSSb.inp - OK ( 0.17 sec) c_29_Al12W.inp - OK ( 0.11 sec) c_29_aN2.inp - OK ( 0.07 sec) c_29_BC8.inp - OK ( 0.07 sec) c_29_bixbyite.inp - OK ( 0.39 sec) c_29_SC16.inp - OK ( 0.14 sec) c_29_skutterudite.inp - OK ( 0.16 sec) c_2_aPu.inp - OK ( 0.12 sec) c_2_Cf.inp - OK ( 0.05 sec) c_2_P2I4.inp - OK ( 0.09 sec) c_31_aMn.inp - OK ( 0.32 sec) c_31_AsCu3S4.inp - OK ( 0.11 sec) c_31_C3Pu2.inp - OK ( 0.17 sec) c_31_cl16.inp - OK ( 0.12 sec) c_31_Cu5Zn8.inp - OK ( 0.19 sec) c_31_Fe4C.inp - OK ( 0.10 sec) c_31_MgAgAs.inp - OK ( 0.13 sec) c_31_MgSnCu4.inp - OK ( 0.15 sec) c_31_SiF4.inp - OK ( 0.09 sec) c_31_sulvanite.inp - OK ( 0.12 sec) c_31_zincblende.inp - OK ( 0.12 sec) c_32_Ag2O.inp - OK ( 0.10 sec) c_32_aPo.inp - OK ( 0.08 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-3 (154 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-3 (162 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463644 OK ( 22.55 sec) H2O_ADMM_MP2.inp -17.098151921458232 OK ( 31.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-4 (153 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-5 (163 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 4.69 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 6.71 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 7.70 sec) HeH-mixed-cdft-1.inp 509.054275707578 OK ( 1.35 sec) HeH-mixed-cdft-2.inp 509.054275707578 OK ( 1.30 sec) HeH-mixed-cdft-3.inp 544.950180204481 OK ( 1.30 sec) HeH-mixed-cdft-11.inp 616.641603573077 OK ( 1.36 sec) HeH-mixed-cdft-4.inp -2.432588089626469 OK ( 1.96 sec) HeH-mixed-cdft-5.inp -2.432588089626469 OK ( 1.81 sec) HeH-mixed-cdft-6.inp -2.438344396867007 OK ( 6.30 sec) HeH-mixed-cdft-7.inp -2.438344396867007 OK ( 6.21 sec) HeH-mixed-cdft-12.inp -2.84548287253426 OK ( 1.25 sec) HeH-mixed-cdft-8.inp 509.054275707578 OK ( 1.86 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 2.63 sec) HeH-mixed-cdft-10.inp -2.438344396867006 OK ( 9.77 sec) HeH-mixed-cdft-13.inp -2.84548287253426 OK ( 1.79 sec) HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-3 (150 of 261) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-laplace-mp2 (164 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 1.57 sec) He_1.inp -1.399307796698 OK ( 0.07 sec) He_2.inp -1.336212351224 OK ( 0.07 sec) He_3.inp -1.416270865184 OK ( 0.08 sec) He_4.inp -1.344280962964 OK ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.08 sec) F_1.inp -24.171954774816 OK ( 0.19 sec) F_2.inp -24.171954774816 OK ( 0.19 sec) F_3.inp -24.171954774816 OK ( 0.21 sec) F_4.inp -23.517790822115 OK ( 0.15 sec) F_5.inp -23.437623684262 OK ( 0.12 sec) U.inp -25598.253318868814 OK ( 24.57 sec) Ru.inp -15.9518066199 OK ( 12.29 sec) Ru_basis.inp -15.951806619855 OK ( 0.28 sec) Ru_conf.inp -15.9897774741 OK ( 17.89 sec) atom_1.inp -0.462506882641 OK ( 0.25 sec) atom_2.inp -0.356859139125 OK ( 0.22 sec) atom_3.inp -0.462506882641 OK ( 0.23 sec) atom_4.inp -0.146531730136 OK ( 0.29 sec) atom_5.inp -0.462506882641 OK ( 0.24 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 ( 0.06 sec) atom_c4.inp -0.038182392054 OK ( 0.05 sec) atom_c5.inp -0.460470116001 OK ( 0.07 sec) slater_0.inp -2.847630187388 OK ( 0.03 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046114 OK ( 1.16 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.07 sec) slater_5.inp 109583.1142107928 OK ( 0.09 sec) slater_6.inp 3762956.0624845456 OK ( 0.69 sec) slater_7.inp -2.8616551247 OK ( 2.57 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.75 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751069 OK ( 15.89 sec) C.inp -37.799871796427 OK ( 1.43 sec) C_ADMM.inp -37.758721798836 OK ( 0.47 sec) C_tpss.inp -37.801438870459 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-2 (146 of 261) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pexsi (165 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 12.69 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522341 OK ( 11.03 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 12.30 sec) CH4-BP-CAUCHY.inp -8.07859057522341 OK ( 10.39 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 12.35 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 11.40 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003342616 OK ( 12.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-3 (149 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-1 (166 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.25 sec) wat_freq_norot.inp 1736.710173 OK ( 0.22 sec) wat_freq_freeze.inp -37.593284 OK ( 0.19 sec) wat_mode_sel.inp - OK ( 0.20 sec) wat_mode_sel_range.inp - OK ( 0.18 sec) wat_md_vib_init.inp 165.644 OK ( 0.15 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.94 sec) N3dye_geoopt.inp 0.5616272352 OK ( 32.07 sec) N3dye_vib_bfgs.inp 1503.829367 OK ( 7.12 sec) N3dye_vib_bfgs2.inp 1721.151827 OK ( 2.61 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.99 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.59 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.59 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.50 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-5-vib (157 of 261) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rpa-cubic-scaling (167 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 4.20 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 2.22 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 2.64 sec) C4H10-qmmm-gauss-3.inp -16.28646466218863 OK ( 4.51 sec) C4H10-qmmm-gauss-4.inp -14.20640099629950 OK ( 4.70 sec) C4H10-qmmm-gauss-5.inp -14.20640099629952 OK ( 5.26 sec) C4H10-qmmm-gauss-6.inp -14.20640099629961 OK ( 5.27 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 5.07 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 2.79 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 3.15 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 7.41 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 7.78 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 5.64 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 5.79 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 2.83 sec) constr.inp -28.2314151412 OK ( 14.19 sec) C4H10-qmmm-gauss-12.inp -14.20640099629962 OK ( 5.00 sec) constr_hb_mm.inp -30.72831524242603 OK ( 9.72 sec) constr_hb_qm.inp -30.55019251857213 OK ( 9.89 sec) water_3_dist.inp -0.171314409831E+02 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-3 (144 of 261) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-4-3 (168 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.48 sec) c_32_B6Cu.inp - OK ( 0.12 sec) c_32_BaHg11.inp - OK ( 0.21 sec) c_32_bcc.inp - OK ( 0.10 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.21 sec) c_32_Ca7Ge.inp - OK ( 0.32 sec) c_32_causterite.inp - OK ( 0.31 sec) c_32_cferrite.inp - OK ( 0.81 sec) c_32_Cr23C6.inp - OK ( 0.74 sec) c_32_Cr3Si.inp - OK ( 0.14 sec) c_32_CsCl.inp - OK ( 0.10 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.10 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.51 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.25 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.49 sec) c_32_hausterite.inp - OK ( 0.28 sec) c_32_Heusler.inp - OK ( 0.41 sec) c_32_hferrite16.inp - OK ( 0.21 sec) c_32_hferrite54.inp - OK ( 0.42 sec) c_32_La2O3.inp - OK ( 0.15 sec) c_32_NaCl.inp - OK ( 0.31 sec) c_32_NbO.inp - OK ( 0.10 sec) c_32_NiTi2.inp - OK ( 0.34 sec) c_32_Pt3O4.inp - OK ( 0.15 sec) c_32_Sb2Tl7.inp - OK ( 0.21 sec) c_32_Si34.inp - OK ( 0.39 sec) c_32_Si46.inp - OK ( 0.39 sec) c_32_spinel.inp - OK ( 0.32 sec) c_32_UB12.inp - OK ( 0.28 sec) c_3_Te.inp - OK ( 0.04 sec) c_4_PbZrO3.inp - OK ( 0.10 sec) c_5_AgAuTe4.inp - OK ( 0.12 sec) c_5_AlCl3.inp - OK ( 0.12 sec) c_5_AsCu3S4.inp - OK ( 0.17 sec) c_5_aSe.inp - OK ( 0.24 sec) c_5_AsGa.inp - OK ( 0.07 sec) c_5_AsK3S4.inp - OK ( 0.22 sec) c_5_Au5Mn2.inp - OK ( 0.12 sec) c_5_AuTe2.inp - OK ( 0.15 sec) c_5_B2Pd5.inp - OK ( 0.14 sec) c_5_bSe.inp - OK ( 0.12 sec) c_5_CdTe.inp - OK ( 0.06 sec) c_5_CeNiC2.inp - OK ( 0.10 sec) c_5_CuO.inp - OK ( 0.07 sec) c_5_FeCaSi2O6.inp - OK ( 0.21 sec) c_5_GeS2.inp - OK ( 0.13 sec) c_5_HgBr2.inp - OK ( 0.06 sec) c_5_KClO3.inp - OK ( 0.10 sec) c_5_NiTi.inp - OK ( 0.09 sec) c_5_O2.inp - OK ( 0.05 sec) c_5_P84.inp - OK ( 1.08 sec) c_5_PdSn2.inp - OK ( 0.09 sec) c_5_Pu.inp - OK ( 0.09 sec) c_5_ZrO2.inp - OK ( 0.11 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.08 sec) c_7_cubane.inp - OK ( 0.13 sec) c_7_FeTiO3.inp - OK ( 0.14 sec) c_7_PdAl.inp - OK ( 0.26 sec) c_8_AlF3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-4 (160 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-2 (169 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/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 ( 0.43 sec) c_17_SeTl.inp - OK ( 0.13 sec) c_17_Si2U3.inp - OK ( 0.13 sec) c_17_SiU3.inp - OK ( 0.10 sec) c_17_TCC.inp - OK ( 0.12 sec) c_17_ThH2.inp - OK ( 0.08 sec) c_17_V4Zn5.inp - OK ( 0.18 sec) c_17_zircon.inp - OK ( 0.19 sec) c_1_AsKSe2.inp - OK ( 0.14 sec) c_1_FeS2.inp - OK ( 0.12 sec) c_21_bainite.inp - OK ( 0.11 sec) c_21_bquartz.inp - OK ( 0.10 sec) c_21_CrSi2.inp - OK ( 0.11 sec) c_21_Mg2Ni.inp - OK ( 0.15 sec) c_22_Al5C3N.inp - OK ( 0.21 sec) c_22_bgraphite.inp - OK ( 0.08 sec) c_22_BN.inp - OK ( 0.10 sec) c_22_moissanite4.inp - OK ( 0.11 sec) c_22_moissanite6.inp - OK ( 0.15 sec) c_22_wurzite.inp - OK ( 0.07 sec) c_23_calcite.inp - OK ( 0.12 sec) c_23_Fe2P.inp - OK ( 0.12 sec) c_23_KAgCN2.inp - OK ( 0.21 sec) c_24_aLa.inp - OK ( 0.07 sec) c_24_AlB4Mg.inp - OK ( 0.12 sec) c_24_AlCCr2.inp - OK ( 0.16 sec) c_24_AlN3Ti4.inp - OK ( 0.24 sec) c_24_AsTi.inp - OK ( 0.12 sec) c_24_BNk.inp - OK ( 0.10 sec) c_24_CaCu5.inp - OK ( 0.09 sec) c_24_CaIn2.inp - OK ( 0.07 sec) c_24_CMo.inp - OK ( 0.17 sec) c_24_CoSn.inp - OK ( 0.08 sec) c_24_Ctb.inp - OK ( 0.09 sec) c_24_Cu2Te.inp - OK ( 0.09 sec) c_24_CuS.inp - OK ( 0.12 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.09 sec) c_24_InNi2.inp - OK ( 0.09 sec) c_24_lavesC14.inp - OK ( 0.10 sec) c_24_lavesC36.inp - OK ( 0.20 sec) c_24_Li3N.inp - OK ( 0.08 sec) c_24_LiBC.inp - OK ( 0.10 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.09 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.10 sec) c_24_NiAs.inp - OK ( 0.08 sec) c_24_sHex.inp - OK ( 0.06 sec) c_24_tridymite.inp - OK ( 0.10 sec) c_24_W2B5.inp - OK ( 0.18 sec) c_25_AgAuSe.inp - OK ( 0.15 sec) c_25_AlPS4.inp - OK ( 0.15 sec) c_25_BaS3.inp - OK ( 0.14 sec) c_27_aIrV.inp - OK ( 0.10 sec) c_27_aNp.inp - OK ( 0.09 sec) c_27_aS.inp - OK ( 0.21 sec) c_27_aU.inp - OK ( 0.06 sec) c_27_bP.inp - OK ( 0.08 sec) c_27_C3Cr7.inp - OK ( 0.35 sec) c_27_CaCl2.inp - OK ( 0.07 sec) c_27_CaTiO3.inp - OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-2 (161 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-3 (170 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.12 sec) c_8_Fe2P.inp - OK ( 0.14 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.11 sec) c_9_LiNbO3.inp - OK ( 0.15 sec) c_9_moissanite.inp - OK ( 0.14 sec) c_9_NiS.inp - OK ( 0.12 sec) c_s24_CrCl3.inp - OK ( 0.20 sec) G_C1.inp - OK ( 0.08 sec) G_C2h.inp - OK ( 0.04 sec) G_C2.inp - OK ( 0.06 sec) G_C2v.inp - OK ( 0.04 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.04 sec) G_C3v.inp - OK ( 0.06 sec) G_C4h.inp - OK ( 0.05 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.05 sec) G_C5h.inp - OK ( 0.04 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.06 sec) G_C6h.inp - OK ( 0.05 sec) G_C6.inp - OK ( 0.05 sec) G_C6v.inp - OK ( 0.04 sec) G_C7h.inp - OK ( 0.07 sec) G_C7.inp - OK ( 0.07 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.05 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.07 sec) G_Cinfv.inp - OK ( 0.06 sec) G_Cs.inp - OK ( 0.06 sec) G_D2d.inp - OK ( 0.06 sec) G_D2h.inp - OK ( 0.03 sec) G_D2.inp - OK ( 0.05 sec) G_D3d.inp - OK ( 0.06 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.04 sec) G_D4h.inp - OK ( 0.05 sec) G_D4.inp - OK ( 0.03 sec) G_D5d.inp - OK ( 0.05 sec) G_D5h.inp - OK ( 0.07 sec) G_D5.inp - OK ( 0.04 sec) G_D6d.inp - OK ( 0.03 sec) G_D6h.inp - OK ( 0.03 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.05 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.06 sec) G_D8d.inp - OK ( 0.06 sec) G_D8h.inp - OK ( 0.06 sec) G_D8.inp - OK ( 0.07 sec) G_Dinfh.inp - OK ( 0.05 sec) G_Ih.inp - OK ( 0.05 sec) G_I.inp - OK ( 0.14 sec) G_Kh.inp - OK ( 0.04 sec) G_Oh.inp - OK ( 0.05 sec) G_O.inp - OK ( 0.08 sec) G_S4.inp - OK ( 0.03 sec) G_S6.inp - OK ( 0.08 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.04 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-5 (163 of 261) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rtp-2 (171 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/LIBTEST test_01.inp - OK ( 13.14 sec) test_02.inp - OK ( 3.45 sec) test_pw.inp - OK ( 0.42 sec) test_pw_02.inp - OK ( 0.10 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 1.92 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 1.20 sec) test_cp_fm_gemm_02.inp - OK ( 0.84 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.30 sec) dbcsr_types.inp - OK ( 0.36 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.62 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.61 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.57 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.50 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.55 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.32 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.32 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.33 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.32 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.31 sec) dbcsr_io_1.inp - OK ( 0.14 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 10.27 sec) test_eri_mme_accuracy.inp - OK ( 6.43 sec) test_eri_mme_accuracy_longrange.inp - OK ( 7.40 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 6.76 sec) test_eri_mme_performance.inp - OK ( 9.37 sec) test_minimax.inp - OK ( 1.15 sec) test_shg_integrals_01.inp - OK ( 8.35 sec) test_shg_integrals_02.inp - OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/LIBTEST (156 of 261) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-6-3 (172 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.13 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.10 sec) c_10_bB.inp - OK ( 0.95 sec) c_10_Bi2Te3.inp - OK ( 0.07 sec) c_10_bO2.inp - OK ( 0.05 sec) c_10_CaC6.inp - OK ( 0.09 sec) c_10_caswellsiverite.inp - OK ( 0.10 sec) c_10_Fe7W6.inp - OK ( 0.13 sec) c_10_H3Ho.inp - OK ( 0.20 sec) c_10_hgraphite.inp - OK ( 0.06 sec) c_10_LiNbO3.inp - OK ( 0.12 sec) c_10_Mo2B5.inp - OK ( 0.14 sec) c_10_omega.inp - OK ( 0.07 sec) c_10_WC.inp - OK ( 0.07 sec) c_12_Al2CdS4.inp - OK ( 0.13 sec) c_12_BPO4.inp - OK ( 0.10 sec) c_13_MoNi4.inp - OK ( 0.10 sec) c_13_PdS.inp - OK ( 0.15 sec) c_13_Te4Ti5.inp - OK ( 0.10 sec) c_14_cristaobalite.inp - OK ( 0.11 sec) c_14_keatite.inp - OK ( 0.23 sec) c_14_ST12.inp - OK ( 0.10 sec) c_15_BaS3.inp - OK ( 0.08 sec) c_15_chalcopyrite.inp - OK ( 0.10 sec) c_15_PZT.inp - OK ( 0.12 sec) c_15_stannite.inp - OK ( 0.18 sec) c_17_Al2Cu.inp - OK ( 0.13 sec) c_17_Al3Ti.inp - OK ( 0.12 sec) c_17_Al3Zr.inp - OK ( 0.11 sec) c_17_Al4Ba.inp - OK ( 0.11 sec) c_17_anatase.inp - OK ( 0.09 sec) c_17_aPa.inp - OK ( 0.08 sec) c_17_AsCuSiZr.inp - OK ( 0.16 sec) c_17_AuCu.inp - OK ( 0.07 sec) c_17_B50.inp - OK ( 0.47 sec) c_17_bBeO.inp - OK ( 0.13 sec) c_17_BCT5Si.inp - OK ( 0.08 sec) c_17_bNp.inp - OK ( 0.09 sec) c_17_bSn.inp - OK ( 0.06 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.11 sec) c_17_CuTi3.inp - OK ( 0.09 sec) c_17_Ga2Hf.inp - OK ( 0.12 sec) c_17_gCuTi.inp - OK ( 0.11 sec) c_17_HoCoGa5.inp - OK ( 0.10 sec) c_17_In2S3.inp - OK ( 0.24 sec) c_17_In.inp - OK ( 0.07 sec) c_17_Ir3Si.inp - OK ( 0.12 sec) c_17_Mn12Th.inp - OK ( 0.16 sec) c_17_Mn3O4.inp - OK ( 0.15 sec) c_17_MoB.inp - OK ( 0.13 sec) c_17_MoSi2.inp - OK ( 0.12 sec) c_17_N2.inp - OK ( 0.07 sec) c_17_NbNi8.inp - OK ( 0.16 sec) c_17_NbP.inp - OK ( 0.09 sec) c_17_PbO.inp - OK ( 0.09 sec) c_17_PPr4.inp - OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sym-1 (166 of 261) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-15 (173 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664202 OK ( 6.18 sec) c8_broy.inp -43.77621008751287 OK ( 8.35 sec) c8_broy_gop.inp -44.22132785405554 OK ( 16.47 sec) c8_broy_gapw.inp -41.31719460954774 OK ( 10.90 sec) c8_broy_gapw_gop.inp -41.82739236902534 OK ( 23.52 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 13.60 sec) c8_broy_elpa.inp -43.77621008751287 OK ( 7.54 sec) Ne_GAPW_nlcc_md.inp -70.17028025545554 OK ( 12.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-6-4 (155 of 261) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-2 (174 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599519971396 OK ( 17.92 sec) 2H2O_dpa_2.inp -34.38594644060697 OK ( 18.52 sec) 2H2O_dpa_3.inp -34.38555804116867 OK ( 19.81 sec) 2H2O_dpa_4.inp -34.32111683423550 OK ( 17.34 sec) 2H2O_dpa_5.inp -34.38555802430180 OK ( 31.14 sec) 2H2O_dpa_6.inp -34.32111675056742 OK ( 28.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lrigpw-2 (148 of 261) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-2 (175 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285811 OK ( 20.23 sec) H2_tz2p_lri_diag.inp -1.05776908392539 OK ( 6.54 sec) H2_tz2p_lri_ot.inp -1.10263848158800 OK ( 6.07 sec) O2_opt_lribas.inp 0.0001055025 OK ( 10.20 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 9.14 sec) O2_debug_ints.inp - OK ( 24.18 sec) H2O_lri_stress.inp -17.14960221353633 OK ( 5.92 sec) H2O_lri_inv_autoselect.inp -17.14529622380372 OK ( 2.72 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 6.26 sec) H2O_lri_molopt.inp -17.16068943079707 OK ( 20.30 sec) H2O_lri_ppl.inp 0.00096169 OK ( 19.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lrigpw (147 of 261) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-4-2 (176 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483373 OK ( 15.65 sec) RI_laplace_MP2_CH3.inp -7.261764758834910 OK ( 20.60 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493405 OK ( 19.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-laplace-mp2 (164 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/DFTB/regtest-nonscc (177 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220680E+00 OK ( 24.22 sec) ch3.inp 2.83902801E+01 OK ( 26.03 sec) ch4-admm.inp -7.10694481E+00 OK ( 25.92 sec) h2o.inp 1.26297506E+01 OK ( 15.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-stress (158 of 261) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-2 (178 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-3 CO.inp -113.27555193628893 OK ( 9.95 sec) CO_xastpxhh.inp -103.60211898341122 OK ( 27.80 sec) CO_xastpval.inp -113.27555193676137 OK ( 1.88 sec) CO_xastpxhh_loclist.inp -89.94440214379215 OK ( 6.71 sec) CO_xes_core1homo0.inp -112.77416154443766 OK ( 13.38 sec) CO_xes_core0.5.inp -103.51266887220314 OK ( 26.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-3 (162 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-4 (179 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 2.18 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 2.28 sec) water_3_dist.inp -0.146090953012E-03 OK ( 2.19 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.46 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 2.31 sec) ethene.inp 0.300193181240E-02 OK ( 0.72 sec) butane.inp 0.465913117368E-01 OK ( 2.00 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.73 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.98 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.42 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.87 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.59 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.62 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.72 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.56 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.30 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.65 sec) h2po4.inp -0.793833783008E+01 OK ( 1.30 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.44 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.95 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 4.81 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.32 sec) water_intern.inp 0.326709021725E-02 OK ( 0.14 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.21 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.24 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-2020-04-17_19-55-06/tests/Fist/regtest-1-2 (169 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-5 (180 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 4.60 sec) HeH-cdft-newton-fd1.inp -2.432124886147475 OK ( 18.00 sec) HeH-cdft-md-newton-1-1.inp -2.438122049300945 OK ( 10.64 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661486629 OK ( 10.66 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661486629 OK ( 11.31 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301740 OK ( 13.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-4-3 (168 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-shell-pol (181 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721311 OK ( 14.62 sec) test_pexsi.inp -103.006481136689416 OK ( 10.79 sec) test_entropic_pexsi.inp -31.161826984895605 OK ( 23.81 sec) rho_mixing_pexsi.inp -43.839713739195325 OK ( 42.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pexsi (165 of 261) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-stress (182 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.76 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.05 sec) H+.inp 0.016349647995117 OK ( 0.94 sec) ef.inp 0.000237442973528 OK ( 0.06 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.47 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.24 sec) multipole_charge.inp -15.287642442896628 OK ( 0.08 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.04 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.03 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.05 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.05 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.04 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.04 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.05 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.81 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 3.60 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 2.60 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 6.53 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.72 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 2.65 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 11.92 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 10.40 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.48 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.69 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-3 (170 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hirshfeld (183 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289266 OK ( 17.27 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289267 OK ( 16.94 sec) CH3-BP-NONE.inp -7.36784986949220 OK ( 16.72 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 19.97 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704009 OK ( 16.41 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742762000 OK ( 23.74 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 13.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-admm-1 (159 of 261) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-image (184 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 1.10 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 3.96 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 4.51 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 4.26 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.74 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.51 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.65 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 3.98 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 4.22 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 4.39 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.76 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 3.10 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.78 sec) H2O-32-dftb-trs4.inp -32.574186126112380 OK ( 0.70 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 1.06 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-2 (175 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-4 (185 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.14 sec) ch2o-2.inp -5.82159061359820 OK ( 0.22 sec) ch2o-3.inp -5.81373413468792 OK ( 0.24 sec) ch2o-r.inp -5.81373413468792 OK ( 0.25 sec) h2-1.inp -0.70875565358819 OK ( 0.07 sec) h2-2.inp -0.70875565358819 OK ( 0.11 sec) h2-3.inp -0.70875565358819 OK ( 0.07 sec) h2-4.inp -0.71042952969308 OK ( 0.26 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.40 sec) h2o-32_2.inp -131.07999691054354 OK ( 1.36 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.90 sec) h2o-32_4.inp -131.07520911521175 OK ( 6.56 sec) MoS.inp -2.99616182900092 OK ( 0.75 sec) n2.inp -4.86560729572791 OK ( 1.86 sec) s2.inp -4.83731808711857 OK ( 0.44 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.14 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.78 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.38 sec) co2_1.inp -8.55586246566686 OK ( 0.12 sec) co2_2.inp -8.55586246566686 OK ( 0.12 sec) co2_3.inp -8.55586246566686 OK ( 0.09 sec) si_kp1.inp -10.06358203475392 OK ( 2.73 sec) si_kp2.inp - OK ( 19.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/DFTB/regtest-nonscc (177 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-meta (186 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 7.14 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728245 OK ( 10.90 sec) CH3-hybrid-handh-lsd.inp -39.50416074421317 OK ( 10.03 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535511 OK ( 10.06 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303159 OK ( 10.73 sec) NE-hybrid-HSE03-lda.inp -128.91384797313984 OK ( 7.43 sec) NE-hybrid-HSE06-lda.inp -128.80112152310460 OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-2 (174 of 261) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-2 (187 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.38 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 4.80 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.96 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 3.31 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 3.06 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.66 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.82 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.19 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.39 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 5.36 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 6.86 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 7.29 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 6.87 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 3.32 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468493 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rtp-2 (171 of 261) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-refine-2 (188 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.66 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.62 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.63 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.59 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.61 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.63 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.59 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.58 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452880E-02 OK ( 10.90 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 10.72 sec) mtd_test0_cuthill.inp -0.876148634899E-02 OK ( 11.49 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 11.28 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 11.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-15 (173 of 261) done in 70.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 11.99 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 12.19 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 13.79 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 13.20 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 24.94 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005357800 OK ( 13.20 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644218816 OK ( 12.14 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 26.99 sec) G0W0_OH_PBE.inp 11.80 OK ( 21.26 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 7.57 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 21.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gw-cubic (151 of 261) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-2-1 (189 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 4.77 sec) HeH-cdft-newton-fd1backward.inp -2.80099212231816 OK ( 4.46 sec) HeH-cdft-newton-fd2.inp -2.71319927586358 OK ( 5.77 sec) HeH-cdft-newton-fd1central.inp -2.76357626246725 OK ( 5.78 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852836445032 OK ( 16.66 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516491 OK ( 3.58 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831954008 OK ( 20.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-4-2 (176 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-vdw-corr-1 (190 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/DFTB/regtest (191 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.47 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.66 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.52 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.19 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.20 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.20 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.20 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.57 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.19 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.56 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.24 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.20 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.56 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.30 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.07 sec) sod.inp 0.119421504330E+02 OK ( 0.33 sec) sod2.inp 0.119421504330E+02 OK ( 0.37 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.70 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.65 sec) nacl_wat.inp -0.911029622425E+01 OK ( 4.56 sec) H2O-ST_debug.inp 0.0000019781 OK ( 7.86 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.81 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.74 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 8.79 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 8.47 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-2 (178 of 261) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/xTB/regtest (192 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148551048 OK ( 18.19 sec) si8_lsd_broy_wc_list.inp 992.1692767193 OK ( 17.65 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503641 OK ( 18.81 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 18.85 sec) c8_kerker.inp -44.11857062837856 OK ( 4.07 sec) c8_pmix.inp -43.56688833744323 OK ( 4.58 sec) c8_pmix_gapw.inp -41.11266625407770 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-6-3 (172 of 261) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-9 (193 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-4 4ring1.inp -596.99320489678928 OK ( 5.36 sec) 4ring2.inp -596.99253725671076 OK ( 5.82 sec) 5ring1.inp -747.21035426295612 OK ( 5.74 sec) 5ring2.inp -747.21035426295532 OK ( 5.26 sec) 5ring3.inp -747.20965558444891 OK ( 5.24 sec) 6ring1.inp -896.90110401255515 OK ( 5.22 sec) 6ring2.inp -896.90118006226976 OK ( 4.84 sec) 6ring3.inp -896.90058084917609 OK ( 5.23 sec) 6ring4.inp -896.90057395786198 OK ( 5.16 sec) 6ring5.inp -896.90289382793378 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-4 (179 of 261) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-gapw (194 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.46 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 7.09 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.40 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 15.99 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 16.31 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-5 (180 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-4-1 (195 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.20 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.23 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.23 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.19 sec) epc_1.inp -4.07357205844602 OK ( 0.26 sec) epc_2.inp -4.07355023693330 OK ( 0.17 sec) epc_3.inp -4.10500910796087 OK ( 0.28 sec) epc_4.inp -4.07358020377115 OK ( 0.35 sec) fdeb_1.inp - OK ( 2.59 sec) fdeb_2.inp - OK ( 2.64 sec) fdeb_3.inp - OK ( 2.26 sec) fdeb_4.inp - OK ( 3.26 sec) fdeb_5.inp - OK ( 2.24 sec) fdeb_6.inp - OK ( 3.36 sec) fdeb_7.inp - OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/DFTB/regtest (191 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-4 (196 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 1.17 sec) htest_2.inp -17.14603641576940 OK ( 1.19 sec) htest_3.inp -17.14603641576940 OK ( 1.46 sec) htest_4.inp -17.14603641576940 OK ( 1.26 sec) htest_5.inp -17.14603641576940 OK ( 1.20 sec) htest_6.inp -17.14603641576940 OK ( 1.48 sec) htest_7.inp -17.13771713040775 OK ( 1.61 sec) htest_8.inp -17.13771713040775 OK ( 1.66 sec) htest_9.inp -17.13771713040775 OK ( 2.08 sec) hlsd_1.inp -16.81101156919301 OK ( 2.25 sec) hlsd_2.inp -16.81101156919301 OK ( 2.87 sec) hlsd_3.inp -16.81101156919301 OK ( 2.29 sec) hlsd_4.inp -16.81101156919301 OK ( 2.32 sec) hlsd_5.inp -16.81101156919301 OK ( 2.80 sec) hlsd_6.inp -16.80070757657565 OK ( 3.04 sec) hlsd_7.inp -16.80070757657565 OK ( 3.27 sec) hlsd_8.inp -16.80070757657565 OK ( 3.74 sec) hlsd_9.inp -16.80070757657565 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hirshfeld (183 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/TMC/regtest (197 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 1.02 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 1.37 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.95 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599280 OK ( 1.43 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 1.18 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 1.45 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 1.08 sec) o2_ot_lwdn_diis_1.inp -31.81621403028390 OK ( 1.40 sec) h2o_ot_precond_2.inp -15.99989407894975 OK ( 0.41 sec) h2o_ot_precond_3.inp -15.99989407894975 OK ( 0.42 sec) h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.43 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.45 sec) h2o_ot_precond_7.inp -15.97103079410607 OK ( 0.47 sec) h2o_ot_precond_8.inp -15.97103079410607 OK ( 0.47 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.45 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.44 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.55 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.60 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.69 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.73 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.71 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.69 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.63 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-refine-2 (188 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-1 (198 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 4.42 sec) 2gly_IT-NEB-CV.inp -1.78745287537345 OK ( 6.91 sec) 2gly_IT-NEB-CV-res.inp -1.79824935491079 OK ( 2.83 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294812391 OK ( 13.98 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84437025700254 OK ( 13.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-4 (185 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-chi-1 (199 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.36 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.33 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.37 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.34 sec) epc_1.inp -5.77019903377017 OK ( 0.42 sec) epc_2.inp -5.77017237051011 OK ( 0.33 sec) epc_3.inp -5.77019903377017 OK ( 0.44 sec) epc_4.inp -5.77021119370205 OK ( 0.51 sec) fdeb_1.inp - OK ( 2.83 sec) fdeb_2.inp - OK ( 2.86 sec) fdeb_3.inp - OK ( 2.29 sec) fdeb_4.inp - OK ( 3.70 sec) fdeb_5.inp - OK ( 2.60 sec) fdeb_6.inp - OK ( 3.73 sec) fdeb_7.inp - OK ( 4.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/xTB/regtest (192 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-14 (200 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 11.84 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 12.59 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 11.91 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 18.80 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-image (184 of 261) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-10 (201 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429791946 OK ( 38.16 sec) input_shell.inp -178.836492433366573 OK ( 38.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-shell-pol (181 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-refine (202 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.23 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.96 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.57 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.23 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.52 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.83 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.69 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.75 sec) TMC_sub_box.inp - OK ( 1.62 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.13 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/TMC/regtest (197 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-1 (203 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093749 OK ( 9.46 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.85 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.19 sec) dftd2_t4.inp -0.02785607360072 OK ( 6.03 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.02 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.29 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.54 sec) dftd3src1.inp -0.02610167828267 OK ( 9.21 sec) dftd3src2.inp -0.01190472609911 OK ( 22.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dft-vdw-corr-1 (190 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/SE/regtest_2 (204 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.40 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 ( 0.13 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.14 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.13 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.12 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.12 sec) gmax.inp -0.108299222629E+01 OK ( 0.18 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.20 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.71 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.74 sec) argon.inp -0.211229963864E+00 OK ( 1.40 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.42 sec) water_1.inp 0.374760458659E-02 OK ( 2.08 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.29 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.30 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.30 sec) water_2.inp 0.268336530288E-02 OK ( 2.10 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-1-1 (198 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-1 (205 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 13.18 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 15.97 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 15.95 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 22.81 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 10.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-stress (182 of 261) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-2 (206 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 55.48 sec) acid_water_meta.inp -79.84585655592822 OK ( 15.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-meta (186 of 261) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-2-erf (207 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.42 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.62 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.40 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.62 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.63 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.734695738723E+00 OK ( 3.93 sec) imp_test_11.inp 0.804574647188983 OK ( 0.05 sec) imp_test_12.inp 0.804574647188983 OK ( 0.11 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.03 sec) opbend_test.inp 3.691532536434223 OK ( 0.18 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.07 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.06 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.08 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 ( 0.05 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.06 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.06 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.06 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-14 (200 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-md-lgvregion (208 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 26.90 sec) H2-vib_tc.inp -5.75138548 OK ( 24.34 sec) H2O-2.inp -17.14619644954590 OK ( 2.89 sec) H2O-3.inp -17.14553123459409 OK ( 3.15 sec) H2O-4.inp -17.14677584574921 OK ( 2.93 sec) ZrO.inp -62.20520122489680 OK ( 2.60 sec) Ar-12.inp -21.04251999575906 OK ( 2.32 sec) Ar-13.inp -21.12624107439710 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-2-1 (189 of 261) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-2-swave (209 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 36.71 sec) C2H4_GRRM.inp -13.92453880691051 OK ( 0.88 sec) h2o_GRRM.inp 1465.664690 OK ( 4.15 sec) C2H4_frozen_GRRM.inp -13.92453880691051 OK ( 0.96 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.72 sec) C2H4_SCINE.inp -13.13721155237840 OK ( 1.15 sec) h2o_SCINE.inp 1465.664690 OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gpw-9 (193 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-8 (210 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482489 OK ( 48.04 sec) H2O-02.inp -17.157097357547677 OK ( 24.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-2 (187 of 261) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-2 (211 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 5.05 sec) HeH-cdft-secant.inp -2.43380161366968 OK ( 7.26 sec) HeH-cdft-broyden-bt1.inp -2.43247404298145 OK ( 11.89 sec) HeH-cdft-broyden-bt2.inp -2.43226496743086 OK ( 11.65 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788890311 OK ( 8.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-4-1 (195 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-eda (212 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.24 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.25 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.26 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.33 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.30 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.26 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.44 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.46 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.50 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.43 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.74 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.64 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.78 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.58 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.61 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.55 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-10 (201 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-gauss (213 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 6.61 sec) crys_per_qmmm_anal.inp -0.03306937241443 OK ( 6.16 sec) crys_per_qmmm_spln.inp -0.03306936676773 OK ( 6.76 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 3.52 sec) acn-qmmm-re.inp -14.78512402427932 OK ( 2.25 sec) acn-conn-1.inp -291.98859621175762 OK ( 8.62 sec) wat_nacl.inp -16.691503876219244 OK ( 6.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-4 (196 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-3 (214 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728113 OK ( 9.73 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 10.12 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 27.41 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 12.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-gapw (194 of 261) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-epr-2 (215 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 7.67 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 7.10 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 16.63 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 15.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-chi-1 (199 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-1-vib (216 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633922 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230406 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.85 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.87 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-2-erf (207 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-elpa-qr (217 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 2.08 sec) h2o_ot_refine_2.inp -17.09533893326595 OK ( 2.02 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 2.54 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 2.33 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 3.43 sec) o2_ot_refine_2.inp -31.29867256671147 OK ( 3.43 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 4.21 sec) o2_ot_refine_diis_2.inp -31.26277230138732 OK ( 4.01 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 3.57 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-refine (202 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-all-electron (218 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.56 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.88 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.92 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.27 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.85 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.47 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.78 sec) Si_tersoff_qmmm.inp -3418.06809308970514 OK ( 12.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/SE/regtest_2 (204 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-1 (219 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668712 OK ( 6.83 sec) water-cdft-1.inp 7.980507208154 OK ( 1.17 sec) water-cdft-2.inp 7.980507208154 OK ( 1.20 sec) water-cdft-3.inp 7.980507208154 OK ( 1.14 sec) water-cdft-4.inp 7.980507208154 OK ( 1.30 sec) water-cdft-5.inp 7.980507208154 OK ( 1.19 sec) water-cdft-6.inp 7.980507208154 OK ( 1.30 sec) water-cdft-9.inp 9.993315307080 OK ( 16.58 sec) water-cdft-7.inp 7.895327942825 OK ( 1.17 sec) water-cdft-8.inp 7.980463707323 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-1 (203 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FARMING/regtest-1 (220 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.04 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.04 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.03 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.04 sec) pnt-gss.inp -0.191065289715061 OK ( 0.04 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.02 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.03 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.02 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.04 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.03 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 ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.05 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.03 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.02 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.03 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-gauss (213 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/TMC/regtest_ana_post_proc (221 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743678 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-2-swave (209 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FE/regtest-1 (222 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 3.78 sec) NO2-ROKS.inp -203.77833570926933 OK ( 9.87 sec) C-levelshift.inp -37.44694658478127 OK ( 4.35 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 13.07 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-gapw-2 (206 of 261) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-9 (223 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.71 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.11 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.18 sec) TMC_ana_dip_cl.inp - OK ( 0.11 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.11 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.26 sec) TMC_ana_extend_trajectory.inp - OK ( 0.68 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/TMC/regtest_ana_post_proc (221 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-refine-3 (224 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 4.88 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.86 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.94 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.95 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.94 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.95 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.98 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.06 sec) HeH-cdft-5.inp 0.1451730893004 OK ( 2.64 sec) HeH-cdft-6.inp 0.1451730893004 OK ( 2.59 sec) HeH-cdft-7.inp 0.1451730893004 OK ( 2.48 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.90 sec) HeH-cdft-10.inp -0.000000000000 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-2 (211 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-11 (225 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 4.90 sec) G87_2.inp -0.145433971013E+01 OK ( 5.10 sec) G96.inp -0.136974966200E+01 OK ( 4.89 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 4.87 sec) water.inp -0.217671791224E-04 OK ( 2.32 sec) water_vel.inp 0.326955141886E-03 OK ( 2.28 sec) water_2.inp 0.210987116850E-02 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-8 (210 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-as (226 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 4.26 sec) langevin_regions-2.inp -34.29677997265436 OK ( 4.50 sec) langevin_regions-3.inp -34.28350376127469 OK ( 4.53 sec) langevin_regions-4.inp -34.28727275621165 OK ( 4.54 sec) langevin_regions-5.inp -34.36743837328400 OK ( 5.67 sec) langevin_regions-6.inp -34.36335765695711 OK ( 5.60 sec) langevin_regions-7.inp -34.37404052082774 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-md-lgvregion (208 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rtp-1 (227 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012424 OK ( 18.27 sec) Li.inp -7.442887463667669 OK ( 27.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mp2-1 (205 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-13 (228 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.66 sec) farming-2.inp - OK ( 1.68 sec) farming-3.inp - OK ( 0.92 sec) farming-4.inp - OK ( 1.76 sec) farming-5.inp - OK ( 2.17 sec) farming-6.inp - OK ( 0.83 sec) farming-7.inp - OK ( 1.81 sec) farming-8.inp - OK ( 1.76 sec) farming-9.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FARMING/regtest-1 (220 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-3 (229 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641226 OK ( 34.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-eda (212 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-2 (230 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881054 OK ( 4.78 sec) wfn_ex2.inp -636.12635360967431 OK ( 4.31 sec) wfn_ex3.inp -636.12635356502892 OK ( 5.09 sec) wfn_ex4.inp -636.12635359100261 OK ( 5.44 sec) H2O-4.inp -636.04298707892679 OK ( 8.56 sec) LiH.inp 1.045281E+01 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-3 (214 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-3-1 (231 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/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 ( 0.48 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.84 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.63 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.81 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.49 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.56 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.51 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.50 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-9 (223 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mom-1 (232 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 5.14 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 6.29 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-all-electron (218 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-1 (233 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.45 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.44 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.38 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-11 (225 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-3 (234 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 7.75 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 7.51 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 7.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FE/regtest-1 (222 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/optimize_input/regtest-1 (235 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088576 OK ( 7.21 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104159 OK ( 7.13 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 7.13 sec) H2O-hybrid-b3lyp.inp -76.37338940401854 OK ( 7.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hybrid-1 (219 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-spin-spin-1 (236 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 1.69 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 1.88 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231909 OK ( 2.44 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231909 OK ( 2.31 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 1.01 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.91 sec) o2_ot_refine_3.inp -31.60858514412412 OK ( 1.39 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 1.05 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.49 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.42 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.57 sec) h2o_ot_precond_4.inp -15.85782186381700 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-refine-3 (224 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-properties/resp (237 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 11.55 sec) check_ex_14.inp 0.005020140884419 OK ( 0.15 sec) test_ex_14.inp 0.005020140884419 OK ( 0.16 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.16 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-13 (228 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-2 (238 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 19.92 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 8.56 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 11.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-epr-2 (215 of 261) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-1 (239 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775319 OK ( 2.38 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 2.39 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 2.10 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-1 (233 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-field (240 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.17 sec) driver.inp 0.1072347063760515E+03 OK ( 0.64 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.19 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/optimize_input/regtest-1 (235 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FE/regtest-3 (241 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 2.00 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 1.17 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 1.11 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 1.12 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-pao-3 (234 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-optbas (242 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 2.62 sec) 2gly_DIIS-NEB.inp -2.62726002521110 OK ( 2.21 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.92 sec) 2gly_DIIS-SD-2.inp -1.06490775790877 OK ( 2.24 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 2.15 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-2 (230 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-elpa (243 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 4.85 sec) be.inp -14.49107600944465 OK ( 19.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-as (226 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-linearscaling (244 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-elpa H2O-6.inp -17.14603641576940 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-elpa (243 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SWARM/regtest-glbopt-1 (245 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-field efield.inp - OK ( 0.46 sec) dfield.inp - OK ( 0.26 sec) efield_md.inp 0.374760458659E-02 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-field (240 of 261) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/TAMC/regtest (246 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.80 sec) H-0.inp -0.319258384771667 OK ( 0.19 sec) H2-0.inp -0.993280881213762 OK ( 0.39 sec) H2.inp -0.037305167769230 OK ( 0.40 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SE/regtest-3-1 (239 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS (247 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 4.91 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 2.14 sec) H2-rtp.inp -0.90223968349591 OK ( 3.20 sec) H2-emd.inp -0.902240019418E+00 OK ( 4.04 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 3.17 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rtp-1 (227 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-3 (248 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 4.88 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 6.49 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 7.28 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573076 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-cdft-3-1 (231 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lsroks (249 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.65 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.52 sec) LJ10_mincrawl_1.inp -0.28422075E-01 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/SWARM/regtest-glbopt-1 (245 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-lrigpw (250 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.31 sec) CH3OH_periodic.inp 2.456029 OK ( 1.19 sec) graphite.inp -1.073313 OK ( 4.13 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.29 sec) graphite_REPEAT.inp 0.006058 OK ( 4.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-properties/resp (237 of 261) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 5.94 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FE/regtest-3 (241 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FE/regtest-2 (251 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-fftw (252 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.71 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/NEB/regtest-3 (248 of 261) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-quip (253 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 14.99 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 7.50 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-3 (229 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-libxc (254 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-quip (253 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-plumed2 (255 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.67 sec) ch4-gapw-issc-2.inp 0.1124132863258191E+01 OK ( 2.88 sec) no-gapw-issc-1.inp 0.2411285287349098E+03 OK ( 3.07 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.62 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.60 sec) he-polar-1.inp 0.136258E+02 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-spin-spin-1 (236 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sto (256 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.76 sec) w3-filter.inp -51.14051793380911 OK ( 3.93 sec) w3-filter-2.inp -78.30555080270769 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-linearscaling (244 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/Fist/regtest-plumed2 (255 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-4 (258 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 16.64 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 17.02 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 16.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-elpa-qr (217 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-trustr (259 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/ATOM/regtest-libxc (254 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nlmo (260 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096044 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QMMM/QS/regtest-lrigpw (250 of 261) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-ri (261 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-lsroks (249 of 261) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 3.79 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 2.82 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 3.47 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 3.44 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 4.34 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 3.18 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-mom-1 (232 of 261) done in 30.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271149 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-fftw (252 of 261) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/FE/regtest-2 (251 of 261) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS C.inp -5.33863059845551 OK ( 12.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS (247 of 261) done in 14.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 15.64 sec) he2_bug_disp.inp 0.144732E+03 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nmr-2 (238 of 261) done in 22.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/TAMC/regtest dimer.inp -31.336010796496520 OK ( 16.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/TAMC/regtest (246 of 261) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sto H2O_t1.inp -75.65968909944966 OK ( 12.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-sto (256 of 261) done in 13.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845324 OK ( 4.70 sec) opt-1.inp -.46916008E+03 OK ( 19.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-optbas (242 of 261) done in 27.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 2.04 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 1.89 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 2.00 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 1.48 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 1.98 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145986 OK ( 1.25 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 1.24 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145982 OK ( 1.24 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 1.24 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 1.24 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705902110 OK ( 1.23 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705902110 OK ( 1.23 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706145986 OK ( 1.21 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706145982 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-dm-ls-scf-4 (258 of 261) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593082 OK ( 11.66 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846685584 OK ( 11.77 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458573 OK ( 9.17 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935899629 OK ( 7.78 sec) Cubic_RPA_CH3.inp -7.414901056475915 OK ( 18.44 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948779 OK ( 10.67 sec) RPA_kpoints_H2O.inp -17.384612021187571 OK ( 69.53 sec) RPA_kpoints_H2O_batched.inp -17.384612021187571 OK ( 106.33 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520550 OK ( 22.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-rpa-cubic-scaling (167 of 261) done in 275.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 5.97 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 5.68 sec) vib-mixed.inp 2160.694012 OK ( 16.05 sec) dip-mixed.inp -17.248506334900583 OK ( 3.41 sec) vib-int-mixed.inp 2284.491113 OK ( 54.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ot-1-vib (216 of 261) done in 89.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586640 OK ( 24.59 sec) Si-nlmos.inp 118.5296581594 OK ( 21.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-nlmo (260 of 261) done in 48.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720025 OK ( 15.38 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944599 OK ( 16.80 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944586 OK ( 16.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 261) done in 51.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578879 OK ( 24.78 sec) FHchain-dogleg.inp -99.282920716902652 OK ( 26.13 sec) water-ionic-md-cauchy.inp -33.942336572891449 OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-almo-trustr (259 of 261) done in 66.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358720 OK ( 7.58 sec) H2O-hfx-identity.inp -75.85187159479668 OK ( 8.60 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303450620 OK ( 34.39 sec) H2O-hybrid-b3lyp.inp -76.15358900494074 OK ( 1.70 sec) CH-hfx-ri-mo.inp -37.91967383839699 OK ( 1.63 sec) CH-hfx-ri-rho.inp -38.26006228356535 OK ( 14.22 sec) CH3-ADMM.inp -7.36918928540097 OK ( 11.01 sec) CH3-hfx-converged.inp -7.21317273072479 OK ( 33.36 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949183104 OK ( 51.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/tests/QS/regtest-hfx-ri (261 of 261) done in 169.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-04-17_19-55-06 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=252.51, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=90.274, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=67.684, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=42.71, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=26.03, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=13.8, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3361 Total number of tests 3361 GREPME 0 0 3361 0 3361 X Summary: correct: 3361 / 3361; 44min Status: OK -------------------------------------------------------------------------- Regtest took 2625.00 seconds. -------------------------------------------------------------------------- Fri Apr 17 20:38:50 UTC 2020 *************************** testing ended ******************************** Reading tracefile coverage.info Summary coverage rate: lines......: 84.4% (361902 of 428823 lines) functions..: 74.4% (8236 of 11063 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=84.4, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=74.4, yerr=0 Uploading artifacts... done EndDate: 2020-04-17 20:41:50+00:00